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

WCX

Summary

Name:	4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
Formula:	C29 H29 F3 N4 O3
Formal charge:	0
Formula weight:	538.561 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{5-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-2-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}benzamide
OpenEye OEToolkits	1.6.1	4-[5-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)n4c5ccc(OC3CCN(C)CC3)cc5nc4)C
SMILES_CANONICAL	CACTVS	3.352	C[C@@H](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)ccc23)c5ccccc5C(F)(F)F
SMILES	CACTVS	3.352	C[CH](Oc1cc(ccc1C(N)=O)n2cnc3cc(OC4CCN(C)CC4)ccc23)c5ccccc5C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C
SMILES	OpenEye OEToolkits	1.6.1	CC(c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N)n3cnc4c3ccc(c4)OC5CCN(CC5)C
InChI	InChI	1.03	InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)/t18-/m1/s1
InChIKey	InChI	1.03	FASALJZFFLCNKM-GOSISDBHSA-N

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon