3D structure for REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE (DB08683)

447446
  -OEChem-10051721253D

45 52  0     1  0  0  0  0  0999 V2000
    0.0030    3.1151   -1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -3.8561    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -3.8053    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.5776   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.6091   -0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -4.2121    0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    2.9828   -0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0848    3.0003   -0.1797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7100    0.4553   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.4686   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    3.6599    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.5166    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.8580   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.8291   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    1.0380   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    1.1040   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.3882   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.3253   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -2.0817    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -2.0671    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.7107   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    1.8059   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -3.4667    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -3.4418    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -1.0892    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.9976    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.9744   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.0966   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.4087    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.2878    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    3.4692   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    3.5854   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    3.2465    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    4.7261    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    4.4927    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    2.8511    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.7949   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    2.8913   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.1721    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -2.0805    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -5.2248    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    1.4928   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    1.6375   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -0.9711    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.8282    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 26 30  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

> <INCHI_KEY>
OTPNDVKVEAIXTI-IYBDPMFKSA-N

> <FORMULA>
C24H15N3O3

> <MOLECULAR_WEIGHT>
393.3942

> <EXACT_MASS>
393.111341361

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0850727130374231

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45614567293239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.757705139999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03164782290816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413496896800181

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
110.24809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 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 REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE (DB08683)

Structure for REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE (DB08683)