3D structure for (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (DB06913)

131704303
  -OEChem-11101915073D

32 32  0     1  0  0  0  0  0999 V2000
    3.4558    1.3315    2.1761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -3.1842   -0.4166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -3.3269   -1.0708 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -3.5119    1.0353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    1.0632   -0.4765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.4928    0.9512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    2.6783   -1.1547 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.1130   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    1.1544    0.8839 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.9504   -0.4073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.5222   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.4252    0.9956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1096    0.6041    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.2400   -0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4732   -1.3307    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    0.8768    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.4309    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.7767    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.5039   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -2.8069   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    1.7609   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -0.5949   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.5190   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.5451    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.1637    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.3160   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.5083    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.4541    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -0.9355   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    1.2806    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.3377   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -2.6143   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  3  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]S[C@@H](N([H])C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(C#N)C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1

> <INCHI_KEY>
ZTUMRSFHUOBXAC-LHIURRSHSA-N

> <FORMULA>
C12H9F6N3OS

> <MOLECULAR_WEIGHT>
357.275

> <EXACT_MASS>
357.037051845

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.235178402125634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.5052866443333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.257971634287642

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545685954613376

> <JCHEM_PKA_STRONGEST_BASIC>
1.5837272687015094

> <JCHEM_POLAR_SURFACE_AREA>
78.91

> <JCHEM_REFRACTIVITY>
73.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <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 (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (DB06913)

Structure for (3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide (DB06913)