BioLiP

PDB

BioLiP

PDB CCD ID:

BY8

Number of entries in BioLiP:

Chemical formula:

C23 H21 N O3 S

InChI:

InChI=1S/C23H21NO3S/c1-13-6-7-15(18-5-3-2-4-17(13)18)10-16-11-20(25)24-19(23(26)27)12-28-22(24)21(16)14-8-9-14/h2-7,11,14,19H,8-10,12H2,1H3,(H,26,27)/t19-/m0/s1

InChIKey:

XQPUCYFOBBJYCO-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(CC2=CC(=O)N3[CH](CSC3=C2C4CC4)C(O)=O)c5ccccc15
CACTVS 3.385	Cc1ccc(CC2=CC(=O)N3[C@@H](CSC3=C2C4CC4)C(O)=O)c5ccccc15
OpenEye OEToolkits 2.0.6	Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
OpenEye OEToolkits 2.0.6	Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O

Name:

(3~{R})-8-cyclopropyl-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

ChEMBL:

CHEMBL4216809

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).