Chemical Components in the PDB

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4G5 : Summary

Code

4G5

One-letter code

X

Molecule name

4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
OpenEye OEToolkits 1.6.1 5-[(2-amino-2-oxo-ethyl)-methyl-carbamoyl]-2-phenyl-3H-imidazole-4-carboxylic acid

Formula

C14 H14 N4 O4

Formal charge

0

Molecular weight

302.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)C
SMILES CACTVS 3.352 CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O)c2ccccc2
SMILES OpenEye OEToolkits 1.6.1 CN(CC(=O)N)C(=O)c1c([nH]c(n1)c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.352 CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.6.1 CN(CC(=O)N)C(=O)c1c([nH]c(n1)c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C14H14N4O4/c1-18(7-9(15)19)13(20)10-11(14(21)22)17-12(16-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,19)(H,16,17)(H,21,22)

IUPAC InChI key

IKAWXRIWROBKBL-UHFFFAOYSA-N
4G5

wwPDB Information

Atom count

36 (22 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