Chemical Components in the PDB

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452 : Summary

Code

452

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[N-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
OpenEye OEToolkits 1.5.0 2-[2-[(5-chloro-2-ethanoyl-4-fluoro-phenyl)amino]ethanoylamino]benzoic acid

Formula

C17 H14 Cl F N2 O4

Formal charge

0

Molecular weight

364.755 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O
SMILES CACTVS 3.341 CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F
Canonical SMILES CACTVS 3.341 CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F

IUPAC InChI

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)

IUPAC InChI key

LBMZLHCAPBBOFS-UHFFFAOYSA-N
452

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned