BioLiP

PDB

BioLiP

PDB CCD ID:

42O

Number of entries in BioLiP:

Chemical formula:

C22 H19 N O3 S

InChI:

InChI=1S/C22H19NO3S/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1

InChIKey:

BMDMKWJIRFLEEY-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)cccc2CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
CACTVS 3.385	OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O

Name:

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

ChEMBL:

CHEMBL1204537

ZINC:

ZINC000029047277

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).