3D structure for N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE (DB07019)

24768527
  -OEChem-10051720543D

65 67  0     1  0  0  0  0  0999 V2000
   -4.4523   -1.0953    1.4495 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.6294   -0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -3.2852    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839   -0.6692    2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -1.9754    2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.9046   -0.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.2046   -1.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.7368   -0.0748 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0841    3.0468   -0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3713    3.4245   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    2.7064   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.6728    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    1.4636   -2.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.1808    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    2.4097    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.1330   -0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5114   -0.2070    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    0.5335    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    0.2021   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.7222    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.8986    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -0.3608   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.4930   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -2.1641   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.0368    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -1.6426   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.7159    2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -2.4505   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.3268   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.0716   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221   -2.0468   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.3827    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.1688    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    4.3375   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    2.6458   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.5655   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    2.5644   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.1639   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    4.3849    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.3141   -3.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.6293   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    5.1120   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    4.3703    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    3.9243    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -0.7951    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    0.5317    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.1201   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    2.4155    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    0.3292   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.2262   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226   -1.0453   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.1346   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.8848    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.3228    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.8358    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -3.2826   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5558   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.4668    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -2.9684    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -2.4877   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -2.7820   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -1.1451   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.1136    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.0223    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    0.9028    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 19  2  0  0  0  0
  7 29  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1

> <INCHI_KEY>
QWDOKZPZLWNULU-MZNJEOGPSA-N

> <FORMULA>
C24H33N3O4S

> <MOLECULAR_WEIGHT>
459.602

> <EXACT_MASS>
459.219177249

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6257435395556067

> <JCHEM_AVERAGE_POLARIZABILITY>
49.714053221862386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.412106392333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.223226107086818

> <JCHEM_POLAR_SURFACE_AREA>
102.58999999999999

> <JCHEM_REFRACTIVITY>
125.15579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE (DB07019)

Structure for N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE (DB07019)