BioLiP

PDB

BioLiP

PDB CCD ID:

A1APT

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O5 S

InChI:

InChI=1S/C20H20N2O5S/c1-26-7-8-27-17-4-2-3-13-5-6-14(9-16(13)17)20-22-15(12-28-20)10-18(23)21-11-19(24)25/h2-6,9,12H,7-8,10-11H2,1H3,(H,21,23)(H,24,25)

InChIKey:

XOTNABKQGYEPBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCOc1cccc2c1cc(cc2)c3nc(cs3)CC(=O)NCC(=O)O
CACTVS 3.385	COCCOc1cccc2ccc(cc12)c3scc(CC(=O)NCC(O)=O)n3
ACDLabs 12.01	O=C(O)CNC(=O)Cc1csc(n1)c1ccc2cccc(OCCOC)c2c1

Name:

N-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine;
SJ46418

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).