BioLiP

PDB

BioLiP

PDB CCD ID:

O01

Number of entries in BioLiP:

Chemical formula:

C9 H12 N4 S

InChI:

InChI=1S/C9H12N4S/c1-5-9(14-6(2)11-5)8-3-7(4-10)12-13-8/h3H,4,10H2,1-2H3,(H,12,13)

InChIKey:

IPDYKGULJOZYNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(sc(n1)C)c2cc([nH]n2)CN
ACDLabs 12.01	n2c(sc(c1cc(CN)nn1)c2C)C
CACTVS 3.385	Cc1sc(c(C)n1)c2cc(CN)[nH]n2

Name:

[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine;
1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine

ZINC:

ZINC000584905638

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).