Chemical Components in the PDB

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022 : Summary

Code

022

One-letter code

X

Molecule name

3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid

Synonyms

N6022

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
OpenEye OEToolkits 1.7.0 3-[1-(4-aminocarbonyl-2-methyl-phenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid

Formula

C24 H22 N4 O3

Formal charge

0

Molecular weight

414.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
SMILES CACTVS 3.370 Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

IUPAC InChI key

YVPGZQLRPAGKLA-UHFFFAOYSA-N
022

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned