3D structure for 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID (DB07085)

16221501
  -OEChem-10051720563D

39 40  0     0  0  0  0  0  0999 V2000
    4.3158   -3.6276    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -1.5871    0.0095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    1.8518   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    2.8542   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -2.6956    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -2.5943   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    0.5431   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.1353   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.0207   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -0.2641   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.8508   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -1.3733   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    0.3182   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.6277   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    0.3059   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.5797   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    2.3011   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -1.9182   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -1.0785    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    1.6917   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    2.1672   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    3.1763    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    1.2695    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0208   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.8890   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.9003    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.5507   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.0548   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    0.9319   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.1445   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.4542   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -0.7762   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    3.2364   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    3.4191   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    2.6765    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    4.0996    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137    1.6403    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.6643    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 25  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=CC(F)=C(Cl)C=C1NCC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
LBMZLHCAPBBOFS-UHFFFAOYSA-N

> <FORMULA>
C17H14ClFN2O4

> <MOLECULAR_WEIGHT>
364.755

> <EXACT_MASS>
364.062612858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996395422044514

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59206392528083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.620286188666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.176401174678071

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5576227243041476

> <JCHEM_PKA_STRONGEST_BASIC>
0.27583849572434493

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
93.29389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 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 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID (DB07085)

Structure for 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID (DB07085)