3D structure for 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide (DB03202)

5289459
  -OEChem-10051720113D

55 56  0     1  0  0  0  0  0999 V2000
    5.3324    1.4616    0.8143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    2.5508    2.0969 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    0.4512    2.5947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    1.5866    1.6463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.0445   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.5655    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.0447   -1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    2.0514    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.4172    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.0892   -1.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -0.6120   -0.7885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -2.3456    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257   -0.0958    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -4.3616   -0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    2.9982   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.9186   -0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9569    2.3606   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    3.9579   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.9967    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -0.0045   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.9798   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -1.7937   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.3951    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.0358   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -0.6215    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -2.4615   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.7273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -2.1260    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -3.4284   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -2.7572    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -4.0597   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -3.7241   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    2.3024   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    3.5957   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    2.4200    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    0.5206   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.7148   -2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.7736   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101    3.1383   -2.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    4.4243   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    4.7573   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    3.4406   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.5551   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.7674   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -2.2131    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -0.7607    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.3733    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -3.6965   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -2.4855    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -4.8110   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    3.3391   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    1.8194   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    2.2735   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -5.0638   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -4.1195    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 24  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 46  1  0  0  0  0
 14 32  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

> <INCHI_KEY>
JWSWTHSJMGVOKE-HNNXBMFYSA-N

> <FORMULA>
C19H22F3N5O5S

> <MOLECULAR_WEIGHT>
489.469

> <EXACT_MASS>
489.129374144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.016889664632743485

> <JCHEM_AVERAGE_POLARIZABILITY>
44.80869974887065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.46063444633333406

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.754128784871119

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75552491765572

> <JCHEM_PKA_STRONGEST_BASIC>
3.591568569790283

> <JCHEM_POLAR_SURFACE_AREA>
151.02999999999997

> <JCHEM_REFRACTIVITY>
113.2259

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 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 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide (DB03202)

Structure for 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide (DB03202)