Chemical Components in the PDB

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4G8 : Summary

Code

4G8

One-letter code

X

Molecule name

4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[benzyl(carboxymethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
OpenEye OEToolkits 1.6.1 5-(carboxymethyl-(phenylmethyl)carbamoyl)-2-phenyl-3H-imidazole-4-carboxylic acid

Formula

C20 H17 N3 O5

Formal charge

0

Molecular weight

379.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc3ccccc3
SMILES CACTVS 3.352 OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C20H17N3O5/c24-15(25)12-23(11-13-7-3-1-4-8-13)19(26)16-17(20(27)28)22-18(21-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,24,25)(H,27,28)

IUPAC InChI key

RQTWYFDJDQNTLD-UHFFFAOYSA-N
4G8

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned