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

KSI

Summary

Name:	1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
Formula:	C17 H25 Cl N2 O
Formal charge:	0
Formula weight:	308.846 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{S})-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChI	InChI	1.06	InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
InChIKey	InChI	1.06	NQWZHKWPOKKPNU-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
SMILES	CACTVS	3.385	CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon