3D structure for (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID (DB06908)

9549225
  -OEChem-10051720533D

54 57  0     1  0  0  0  0  0999 V2000
   -1.5938   -2.2474   -0.8395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -0.6506    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.7723    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -2.9069   -1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -1.7954   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    2.8641   -0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    0.4909   -0.8244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    2.1094   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    2.4898    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.8805   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.7912   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.2127   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    1.8627    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    3.7060    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    1.1290   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    3.4977    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.5207   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.0484   -0.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7437    1.7839   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    1.9764    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.0651   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -1.9264   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    3.1154    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -1.7727    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -1.4310    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -1.2867    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -2.5003   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -1.6922    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -3.8120   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397   -3.0039    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -4.0638    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    2.5450   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    3.7897   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    0.9252   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.0435   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    2.1432    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    4.3834    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    0.8385   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.0157    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.2461   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.6326   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    3.1950    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    3.0033    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    4.0542    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -2.4547    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -2.3294    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -0.8897    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -2.1255    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -0.7225    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -0.6093    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -3.4781   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -4.6499   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587   -3.2003    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -5.0850    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 51  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC2=C(C=C1)N(CC1=C(C)OC(=N1)C1=C(Cl)C=CC=C1)C=C2)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
PAWOPJKHTZCKMT-QFIPXVFZSA-N

> <FORMULA>
C24H23ClN2O4

> <MOLECULAR_WEIGHT>
438.903

> <EXACT_MASS>
438.134634941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998994218602517

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94773042804403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.0830820076666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002995126840206

> <JCHEM_PKA_STRONGEST_BASIC>
0.3730135266401828

> <JCHEM_POLAR_SURFACE_AREA>
77.49

> <JCHEM_REFRACTIVITY>
128.7977

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 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)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID (DB06908)

Structure for (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID (DB06908)