BioLiP

PDB

BioLiP

PDB CCD ID:

OLR

Number of entries in BioLiP:

Chemical formula:

C19 H18 N4 O3 S

InChI:

InChI=1S/C19H18N4O3S/c1-12(13-2-4-16-17(10-13)27-19(25)21-16)15-6-7-23(22-15)18-5-3-14(11-20-18)26-9-8-24/h2-7,10-12,24H,8-9H2,1H3,(H,21,25)/t12-/m0/s1

InChIKey:

HLTKOFPQDKJCAN-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO
CACTVS 3.385	C[C@@H](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
CACTVS 3.385	C[CH](c1ccc2NC(=O)Sc2c1)c3ccn(n3)c4ccc(OCCO)cn4
OpenEye OEToolkits 3.1.0.0	CC(c1ccc2c(c1)SC(=O)N2)c3ccn(n3)c4ccc(cn4)OCCO

Name:

6-[(1~{S})-1-[1-[5-(2-hydroxyethyloxy)pyridin-2-yl]pyrazol-3-yl]ethyl]-3~{H}-1,3-benzothiazol-2-one

ChEMBL:

CHEMBL3823394

ZINC:

ZINC000217727990

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).