3D structure for 3-(5-Amino-7-oxo-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide (DB03231)

448408
  -OEChem-03271816033D

57 61  0     0  0  0  0  0  0999 V2000
    3.8256    1.5059   -1.5694 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -3.5974    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.5272   -4.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203   -0.3667   -0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -1.3341    0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.3501    0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.0831    1.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -1.3653    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.9834    1.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    1.7458    0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    3.8080    0.8437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.4940    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -0.8923    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.3026    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -2.9952    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.0234    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.6237    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -2.6901    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -3.5822    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.7444    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -0.1448    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -4.2606    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.6216    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -4.5541   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    1.5377   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    2.8921    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    0.4840   -2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    1.8901    2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    3.0253    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687    0.4023   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    2.6536   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.5462   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.7331   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.7157   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.6621   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    2.4666    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -0.9850   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.5882    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -1.0469    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.6588    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.1308    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -3.8443    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -5.0306   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.2533    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -5.5397   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    3.7917    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    1.9939    4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    4.0128    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    3.5033   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.2664   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.9990   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -1.6053   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    3.5859   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    1.7101   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    4.2362    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    4.4044    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -1.3453   -4.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 33  1  0  0  0  0
  3 57  1  0  0  0  0
  4 30  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  2  0  0  0  0
  9 36  1  0  0  0  0
 10 30  1  0  0  0  0
 10 36  2  0  0  0  0
 11 36  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  2  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 26  2  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
 32 35  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 35  2  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC(=O)C2=NN(N([H])C2=N1)C1=CC=CC(=C1)C(=O)N([H])CC1=CC=CC=C1SC1=CC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

> <INCHI_KEY>
IXDQOBDHBWEZOH-UHFFFAOYSA-N

> <FORMULA>
C25H21N7O3S

> <MOLECULAR_WEIGHT>
499.544

> <EXACT_MASS>
499.142658263

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.92139774934253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-amino-7-oxo-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.7528370616666669

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.47187485666728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.623568981055413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0770847096761162

> <JCHEM_POLAR_SURFACE_AREA>
144.77

> <JCHEM_REFRACTIVITY>
149.46029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <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 3-(5-Amino-7-oxo-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide (DB03231)

Structure for 3-(5-Amino-7-oxo-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide (DB03231)