3D structure for Bilh 434 (DB04330)

5287508
  -OEChem-10051720333D

60 65  0     1  0  0  0  0  0999 V2000
   -1.8923    5.8075    1.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    6.3025   -2.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.5436   -3.2501   -0.5523 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.3145   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -1.2332   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.7282    1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -2.2263    2.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    0.5606   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.1520    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0493    1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069   -1.5176   -1.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1680   -2.1144   -1.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.0233    0.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8270   -0.2360    1.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7844    0.8668    1.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6037    1.9829    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7932   -0.9826   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    0.0113    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.5914   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -1.0129    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.4452    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    3.0686    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -1.6265    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570   -2.5824   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -1.4010    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    3.8600    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    3.2857   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -2.9904   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.4052   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    4.8627    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    4.2884   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -0.5385    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    5.0768   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -4.0592   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.9933    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -0.5525   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -1.4760    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -1.0350   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -1.4968    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4000   -1.9935   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   -2.9691    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.0530    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.2051    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    2.4715    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.0238   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.9501    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    3.6918    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    2.6881   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.0774    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -2.7298   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.1366    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    4.4411   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -4.6804   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -4.7266   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -3.6104   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -0.9780    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -0.2145   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -1.8114    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.0464   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8576   -3.5145    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8 21  2  0  0  0  0
  9 23  2  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 37  1  0  0  0  0
 35 56  1  0  0  0  0
 36 38  2  0  0  0  0
 36 57  1  0  0  0  0
 37 39  2  0  0  0  0
 37 58  1  0  0  0  0
 38 39  1  0  0  0  0
 38 59  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04330

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O[C@@]2(C(=O)C3=C(C=C(C)C=C3)C2=O)[C@]([H])(C(O)=O)[C@]1([H])C(=O)NC1=CC=C(C=C1)C1=CSN=N1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1

> <INCHI_KEY>
KNRVCCXHLSHTFW-HGPRPZRGSA-N

> <FORMULA>
C29H19Cl2N3O6S

> <MOLECULAR_WEIGHT>
608.449

> <EXACT_MASS>
607.037161459

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999168374513307

> <JCHEM_AVERAGE_POLARIZABILITY>
59.07476966856575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.933008536666668

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.439999588284632

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920479604332337

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4525724329865029

> <JCHEM_POLAR_SURFACE_AREA>
135.55

> <JCHEM_REFRACTIVITY>
152.60399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-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 Bilh 434 (DB04330)

Structure for Bilh 434 (DB04330)