Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4G7 : Summary

Code

4G7

One-letter code

X

Molecule name

3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid
OpenEye OEToolkits 1.9.2 3-[[[4-fluoranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]methyl]benzoic acid

Formula

C17 H14 F N O6

Formal charge

0

Molecular weight

347.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC(c1c(OCC(O)=O)cc(cc1)F)=O)c2cc(C(O)=O)ccc2
SMILES CACTVS 3.385 OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)F

IUPAC InChI

InChI=1S/C17H14FNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7H,8-9H2,(H,19,22)(H,20,21)(H,23,24)

IUPAC InChI key

NEABINVPHSWADT-UHFFFAOYSA-N
4G7

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

2015-03-17

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned