BioLiP

PDB

BioLiP

PDB CCD ID:

NR9

Number of entries in BioLiP:

Chemical formula:

C18 H13 N3 O S2

InChI:

InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-

InChIKey:

XOLMRFUGOINFDQ-YBEGLDIGSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3
OpenEye OEToolkits 1.7.0	c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
ACDLabs 12.01	O=C1N=C(S/C1=C\c3cc2cccnc2cc3)NCc4sccc4
OpenEye OEToolkits 1.7.0	c1cc2cc(ccc2nc1)/C=C\3/C(=O)N=C(S3)NCc4cccs4
CACTVS 3.370	O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3

Name:

(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one

ChEMBL:

CHEMBL393929

ZINC:

ZINC000028821265

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).