BioLiP

PDB

BioLiP

PDB CCD ID:

A1CW2

Number of entries in BioLiP:

Chemical formula:

C10 H15 Cl N2 S

InChI:

InChI=1S/C10H15ClN2S/c1-8-3-2-4-13(6-8)7-9-5-12-10(11)14-9/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1

InChIKey:

XWHGDDRUUWBESD-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CCCN(C1)Cc2sc(Cl)nc2
OpenEye OEToolkits 3.1.0.0	CC1CCCN(C1)Cc2cnc(s2)Cl
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CCCN(C1)Cc2cnc(s2)Cl
CACTVS 3.385	C[CH]1CCCN(C1)Cc2sc(Cl)nc2
ACDLabs 14.52	Clc1ncc(CN2CC(C)CCC2)s1

Name:

(3R)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperidine

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).