BioLiP

PDB

BioLiP

PDB CCD ID:

72O

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N3 O S

InChI:

InChI=1S/C14H12ClN3OS/c1-9-14(12-5-6-16-18-12)20-13(17-9)8-19-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3,(H,16,18)

InChIKey:

NTAUPEMIWLSANJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1c(sc(n1)COc2cccc(c2)Cl)c3ccn[nH]3
CACTVS 3.385	Cc1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3

Name:

2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole

ZINC:

ZINC000000121221

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).