BioLiP

PDB

BioLiP

PDB CCD ID:

NSV

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 S

InChI:

InChI=1S/C9H15N3S/c1-8-11-6-9(13-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3

InChIKey:

JBVOQOLBRWVANK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ncc(s1)CN2CCNCC2
ACDLabs 12.01	n2cc(CN1CCNCC1)sc2C
CACTVS 3.385	Cc1sc(CN2CCNCC2)cn1

Name:

1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine

ZINC:

ZINC000049533897

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).