English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

82L

Summary

Name:	2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
Formula:	C32 H32 F2 N6 O3
Formal charge:	0
Formula weight:	586.632 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
OpenEye OEToolkits	2.0.7	2-[[4-[6-[[2,4-bis(fluoranyl)phenyl]methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(COc2cccc(n2)C2CCN(Cc3nc4ccc(cc4n3Cc3cncn3CC)C(=O)O)CC2)c(F)c1
InChI	InChI	1.03	InChI=1S/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)
InChIKey	InChI	1.03	IFXPEJAGKQFBER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cncc1Cn2c(CN3CCC(CC3)c4cccc(OCc5ccc(F)cc5F)n4)nc6ccc(cc26)C(O)=O
SMILES	CACTVS	3.385	CCn1cncc1Cn2c(CN3CCC(CC3)c4cccc(OCc5ccc(F)cc5F)n4)nc6ccc(cc26)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1cncc1Cn2c3cc(ccc3nc2CN4CCC(CC4)c5cccc(n5)OCc6ccc(cc6F)F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCn1cncc1Cn2c3cc(ccc3nc2CN4CCC(CC4)c5cccc(n5)OCc6ccc(cc6F)F)C(=O)O

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon