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

GXA

Summary

Name:	5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
Formula:	C25 H25 F3 N4 O4
Formal charge:	0
Formula weight:	502.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
OpenEye OEToolkits	2.0.6	5-(1-methylimidazol-4-yl)-2-[1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(c3c(OC2CCN(C(Cc1ccc(cc1)OC(F)(F)F)=O)CC2)ccc(c3)c4ncn(C)c4)=O
InChI	InChI	1.03	InChI=1S/C25H25F3N4O4/c1-31-14-21(30-15-31)17-4-7-22(20(13-17)24(29)34)35-18-8-10-32(11-9-18)23(33)12-16-2-5-19(6-3-16)36-25(26,27)28/h2-7,13-15,18H,8-12H2,1H3,(H2,29,34)
InChIKey	InChI	1.03	VXJAFFGXYYHGQN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
SMILES	CACTVS	3.385	Cn1cnc(c1)c2ccc(OC3CCN(CC3)C(=O)Cc4ccc(OC(F)(F)F)cc4)c(c2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(nc1)c2ccc(c(c2)C(=O)N)OC3CCN(CC3)C(=O)Cc4ccc(cc4)OC(F)(F)F

222624

數據於2024-07-17公開中

PDB statistics

PDBj update info

Contact PDBj

numon