BioLiP

PDB

BioLiP

PDB CCD ID:

KSI

Number of entries in BioLiP:

Chemical formula:

C17 H25 Cl N2 O

InChI:

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:

NQWZHKWPOKKPNU-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
CACTVS 3.385	CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
CACTVS 3.385	CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
OpenEye OEToolkits 2.0.7	CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
ACDLabs 12.01	CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O

Name:

1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).