3D structure for Bafilomycin A1 (DB06733)

6436223
  -OEChem-10051722163D

102103  0     1  0  0  0  0  0999 V2000
   -5.1591    0.1920    0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    0.2737   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156   -3.7121   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.9520    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.7211   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    4.0405    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.0315   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.8227   -2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.7413   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    0.0460   -0.8682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6072   -2.1827    0.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0482   -0.7276    1.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1026    1.0833   -1.3899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6176   -1.3633   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -2.4311   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6809    0.9296   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0385   -0.3582    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.9744   -1.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5502   -3.2030    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    2.4887   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.7336   -0.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5162    1.0789    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -0.5461    3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    1.9752   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    2.9919   -0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0116    2.8236   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -0.5464   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.8443    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    5.3161   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -0.5319    1.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6827   -1.1776   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -0.5423    0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410    1.6860    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.7080    2.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -1.6618   -0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3608    0.7468    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.9145   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9544   -0.6315    2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -1.4577   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -2.3549   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -1.7530   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.2708    2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -3.8001   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -1.3262   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -2.3574    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620   -0.5726    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429    0.9781   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -1.5564   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.5157   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.4505   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0500   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -1.0012    3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.9624   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827   -3.0501    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -4.2277    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279   -3.1357    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    3.2608   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    2.7127   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560    2.6155   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    1.4236    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8590   -0.5557   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    1.3132    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    1.2270    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    1.8061    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -0.1912    4.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -1.5979    3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.0150    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -3.8375   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    2.3424   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    2.6309   -3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.9701   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.8665    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    3.3004   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    3.5530   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.1127    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    5.4845   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    5.4427   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    6.0742    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.4447    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -0.7338    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    2.3943    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    0.7469    3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    1.6249    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -2.6089   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -2.1492    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -0.6995    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    0.2429    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075   -1.5280    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.4353   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729   -1.8735   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -2.6189   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -0.8628   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.1659    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -0.1724    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -1.2874    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821    0.7466   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -4.4352   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -3.9805    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -4.1399   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -2.4155   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.8573   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -1.0907   -4.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 61  1  0  0  0  0
  3 15  1  0  0  0  0
  3 68  1  0  0  0  0
  4 16  1  0  0  0  0
  4 72  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  2  0  0  0  0
  8 31  1  0  0  0  0
  8 44  1  0  0  0  0
  9 32  1  0  0  0  0
  9 96  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 45  1  0  0  0  0
 12 17  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 25  1  0  0  0  0
 21 60  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 26 28  2  0  0  0  0
 26 74  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 38  1  0  0  0  0
 30 79  1  0  0  0  0
 31 37  2  0  0  0  0
 32 35  1  0  0  0  0
 32 80  1  0  0  0  0
 33 36  2  0  0  0  0
 33 81  1  0  0  0  0
 34 36  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 39  1  0  0  0  0
 35 41  1  0  0  0  0
 35 84  1  0  0  0  0
 36 42  1  0  0  0  0
 37 40  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 40  2  0  0  0  0
 39 89  1  0  0  0  0
 40 43  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XDHNQDDQEHDUTM-JQWOJBOSSA-N/SDF?record_type=3d

> <SMILES>
CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1

> <INCHI_KEY>
XDHNQDDQEHDUTM-JQWOJBOSSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.33031918961508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.081522923

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36775477175016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6894535546142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344085907907704

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
174.52820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bafilomycin A1

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Bafilomycin A1 (DB06733)

Structure for Bafilomycin A1 (DB06733)