3D structure for 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) (DB07380)

124969
  -OEChem-10051721013D

30 30  0     1  0  0  0  0  0999 V2000
    1.6629    1.8427   -1.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    1.0373   -0.8634 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.5001    0.5307 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.2229    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -2.2428   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -1.5772    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.1538    0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4783    0.5966    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.5395    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    0.3029    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    1.5235   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4961    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.4181   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -2.5042   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.4709   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -0.5487    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.4348   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -3.9208    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.0165   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    1.6517    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    0.2112    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -1.9107    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.3327   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.2668    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2361   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -1.3555    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    0.3935   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -4.6119   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -4.1290    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -4.0717    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07380

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
JTIIYPHJIDENCW-JTQLQIEISA-N

> <FORMULA>
C12H12F3NO2

> <MOLECULAR_WEIGHT>
259.2244

> <EXACT_MASS>
259.082013248

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.85933852269511e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.456488813028137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.358415817

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.018560400985418

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006098491771306

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9141980838019912

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
59.12140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 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 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) (DB07380)

Structure for 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) (DB07380)