BioLiP

PDB

BioLiP

PDB CCD ID:

K29

Number of entries in BioLiP:

Chemical formula:

C21 H18 N2 O3 S

InChI:

InChI=1S/C21H18N2O3S/c24-18-9-15(8-12-7-14-3-1-2-4-16(14)22-10-12)19(13-5-6-13)20-23(18)17(11-27-20)21(25)26/h1-4,7,9-10,13,17H,5-6,8,11H2,(H,25,26)/t17-/m0/s1

InChIKey:

UNLLRJXHYGIZSR-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cnc5ccccc5c4
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cc(cn2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)cc(cn2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cnc5ccccc5c4

Name:

(3~{R})-8-cyclopropyl-5-oxidanylidene-7-(quinolin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

ChEMBL:

CHEMBL4300822

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).