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Summary Geometry Related PDB entries

022

Summary

Name:	3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
Synonyms:	N6022
Formula:	C24 H22 N4 O3
Formal charge:	0
Formula weight:	414.456 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
SMILES	CACTVS	3.370	Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	YVPGZQLRPAGKLA-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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