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

I1R

Summary

Name:	4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
Formula:	C29 H28 Cl F N4 O2
Formal charge:	0
Formula weight:	519.01 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1
InChIKey	InChI	1.06	USLQGCUXEGLWGH-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(F)cccc1CN2CCC[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
SMILES	CACTVS	3.385	Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon