3D structure for [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine (DB02833)

447961
  -OEChem-10051720033D

35 37  0     0  0  0  0  0  0999 V2000
    4.0876    0.2238   -0.6416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    3.3495   -0.5128 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.6030   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -2.2838   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.1701   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1738    0.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -3.5546   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    2.4178   -0.6709 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2254    2.5942   -0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -0.0087    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -1.2598   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.1332    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477   -1.2198    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -2.3386   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.0614   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -2.4444   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.4489    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    1.1134   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.3357    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.8068    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848   -0.3970    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492    0.8842    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -3.5711   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -3.2057   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    0.2356   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -2.5352   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -2.4424    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.1866    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    1.5494    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.4604    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.5757    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    1.6793    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -4.5488   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    3.5357    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.2716   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
DB02833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)

> <INCHI_KEY>
DYTKVFHLKPDNRW-UHFFFAOYSA-N

> <FORMULA>
C14H12N6O2S

> <MOLECULAR_WEIGHT>
328.349

> <EXACT_MASS>
328.074244348

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011494158348030806

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72963042434785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.783700217333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.52904975563638

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.570301711470448

> <JCHEM_PKA_STRONGEST_BASIC>
4.069448938287523

> <JCHEM_POLAR_SURFACE_AREA>
119.86000000000001

> <JCHEM_REFRACTIVITY>
85.9969

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine (DB02833)

Structure for [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine (DB02833)