BioLiP

PDB

BioLiP

PDB CCD ID:

3RY

Number of entries in BioLiP:

Chemical formula:

C21 H16 N2 O3 S

InChI:

InChI=1S/C21H16N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-11,27H,12H2,(H,25,26)(H,22,23,24)

InChIKey:

LOJPZHDHFDLIRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3cccc4
CACTVS 3.385	OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2)Cc3cccc4ccccc34
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)cccc2CC3=SC(=NC3=O)Nc4ccccc4C(=O)O

Name:

2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid

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).