3D structure for (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime} (DB07766)

Mrv1909 12231902392D

30 33  0  0  0  0            999 V2000
    2.5648   -1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4277    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    2.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -2.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
 11  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 12  1  0  0  0  0
 12 20  2  0  0  0  0
 14 13  2  0  0  0  0
 13 18  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 10  1  0  0  0  0
 24 29  1  6  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07766

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)\C(C2=C1C=CC=C2)=C1/N([H])C2=CC=CC=C2/C/1=N\OCC[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1

> <INCHI_KEY>
RKUMZEVCWKZXFV-YOCZKUTFSA-N

> <FORMULA>
C20H19N3O4

> <MOLECULAR_WEIGHT>
365.3826

> <EXACT_MASS>
365.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013042130531020807

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34662737641703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9118302886666667

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162872483145803

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.689402192508336

> <JCHEM_PKA_STRONGEST_BASIC>
4.179262945743471

> <JCHEM_POLAR_SURFACE_AREA>
103.18

> <JCHEM_REFRACTIVITY>
104.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <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 (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime} (DB07766)

Structure for (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime} (DB07766)