3D structure for ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid (DB07949)

11840955
  -OEChem-10051721113D

38 41  0     0  0  0  0  0  0999 V2000
   -2.9122    3.0089    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.4186   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -4.7288    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -2.7002   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    2.6215    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    1.0024   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.9489    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.8711    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    1.2916    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.4516    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.2593    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    2.6151    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    0.3295    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729   -0.2564   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    3.8396    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.4176   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.7891    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.6802    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.0742    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    3.4729   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -2.7306   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    2.2089   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -2.8407   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -2.8382   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.3723   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    4.4339    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    4.4358   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -1.3451   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.3460    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -2.1158    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.1105    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    4.2898   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -3.6346   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    2.0087   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -3.8234    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -3.1928    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -3.1934   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -5.1044    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 38  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07949

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+

> <INCHI_KEY>
BFQRPTKOSYMPOL-LALPNIDTSA-N

> <FORMULA>
C18H13N3O4

> <MOLECULAR_WEIGHT>
335.3135

> <EXACT_MASS>
335.090605919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997057478398077

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42856835547377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(Z,3E)-2'-oxo-3,7-dihydro-2'H,7'H-[2,3'-biindolyliden]-3-ylidene]amino}oxy)acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
0.9606430727074751

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.481310282010337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.466946994742269

> <JCHEM_PKA_STRONGEST_BASIC>
1.9726030744485743

> <JCHEM_POLAR_SURFACE_AREA>
100.68

> <JCHEM_REFRACTIVITY>
94.0411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-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 ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid (DB07949)

Structure for ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid (DB07949)