3D structure for (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid (DB03605)

447368
  -OEChem-10051720183D

51 53  0     1  0  0  0  0  0999 V2000
    1.2334   -4.1992   -0.7157 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -2.7244   -0.5995 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    5.4341    0.4489 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    3.9234    1.8097 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    3.8445    1.1405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.4038    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.0551    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    0.3644    2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -0.8633   -0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.4812    0.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3188   -1.7132    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -0.4258   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.0697   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -1.4400    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.6146    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    0.4536    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.8548   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -1.9200    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.6539   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -1.0050    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.6293   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    3.2442   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    3.0433   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    3.8384   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -3.0642   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -1.0198    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.7526    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -1.3768   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    4.0944    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -0.9385   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -3.3137   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -1.2694    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -2.4163   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    0.0709   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -2.1075    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -2.5301   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.8743   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.7733   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.4096    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.0456   -3.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -0.8621    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.9675   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.5058   -3.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.9187   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.1295    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -0.4123    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9456   -1.5209   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777   -0.7420   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.9832    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -4.2077   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.5626    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 33  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 49  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 21 28  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1

> <INCHI_KEY>
LAJJKGIZTCCOHY-NRFANRHFSA-N

> <FORMULA>
C24H18Cl2F3NO3

> <MOLECULAR_WEIGHT>
496.306

> <EXACT_MASS>
495.061583476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996085734292043

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21246858028769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.784723111666668

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5928209525248485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.048713129708094

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
120.32319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid (DB03605)

Structure for (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid (DB03605)