3D structure for 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid (DB03276)

657098
  -OEChem-10051720123D

94 98  0     1  0  0  0  0  0999 V2000
    7.8663    3.5002    0.3942 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -4.3906   -1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.8224   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -1.6921    2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -4.5239    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0466    4.3221    1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    1.9669    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    3.9843   -0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.1772   -1.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -3.1945    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -1.2554    1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -6.0479    3.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -3.5028   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -3.6602   -3.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -4.5928   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -3.6530   -4.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -4.6200   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -4.7354   -3.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -3.7077   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.9664   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -3.3519    1.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8145    0.2216   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.3601    0.2446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9421    1.2153    1.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0146   -4.4953    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.0293    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.0428    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    1.9444    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.9705   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    0.8937    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.2020    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.3069    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    2.2363   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -4.9962    2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    2.5349    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    0.6387    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    2.6359   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.0121   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    3.3045    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    1.4082    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    2.7412    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    3.8396   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3009    1.8674    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    4.1960   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    3.5641    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    4.6083   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    4.2395   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215    2.2797    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670    3.4634   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.8768   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -4.6087   -3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -4.4517   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -5.5793   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.6708   -4.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -3.8140   -5.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -5.4643   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.7119   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -5.7226   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -4.6683   -4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.1506   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.6974    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -3.5576    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.0784   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.1274   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -0.6429    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.9099    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -5.3461    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -4.2114    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    0.1299    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.2581    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    2.0908    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.9615    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.5370   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    0.1973   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.9632    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -1.6105    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.2724   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.9912   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.3983    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.7064   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    4.3412    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.9573    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -6.4868    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -6.4219    3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.9458    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    4.7979   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    5.5367   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450    3.2410    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    4.6120    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5633    5.1613   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3014    1.6789    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0950    3.7844   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    4.4609    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564    1.6518   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 45  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 34  2  0  0  0  0
  6 93  1  0  0  0  0
  7 94  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 60  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 61  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 76  1  0  0  0  0
 12 34  1  0  0  0  0
 12 83  1  0  0  0  0
 12 84  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 66  1  0  0  0  0
 25 34  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 32  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 33  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 32  2  0  0  0  0
 30 75  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 77  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  2  0  0  0  0
 35 39  1  0  0  0  0
 35 78  1  0  0  0  0
 36 40  2  0  0  0  0
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 37 42  1  0  0  0  0
 37 43  2  0  0  0  0
 38 44  1  0  0  0  0
 38 80  1  0  0  0  0
 39 41  2  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 48  1  0  0  0  0
 43 85  1  0  0  0  0
 44 46  2  0  0  0  0
 44 86  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 87  1  0  0  0  0
 47 49  1  0  0  0  0
 47 90  1  0  0  0  0
 48 49  2  0  0  0  0
 48 91  1  0  0  0  0
 49 92  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1

> <INCHI_KEY>
RHYFMOCFCFUTNH-GZNVFMSSSA-N

> <FORMULA>
C37H45N4O7P

> <MOLECULAR_WEIGHT>
688.7496

> <EXACT_MASS>
688.302586326

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1059639588084236

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12720086653754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(10R,11E,14S,18S)-18-(carbamoylmethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methyl)phosphonic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5796857103333326

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227323521595094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7343551261055408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9420835776804517

> <JCHEM_POLAR_SURFACE_AREA>
187.91999999999996

> <JCHEM_REFRACTIVITY>
186.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid (DB03276)

Structure for 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid (DB03276)