BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKT

Number of entries in BioLiP:

Chemical formula:

C29 H29 N3 O2 S

InChI:

InChI=1S/C29H29N3O2S/c1-31(15-13-21-7-9-23(10-8-21)22-5-3-2-4-6-22)29-30-27(20-35-29)19-32-16-14-24-11-12-25(28(33)34)17-26(24)18-32/h2-12,17,20H,13-16,18-19H2,1H3,(H,33,34)

InChIKey:

PZAXAHOHIQYROI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCc1ccc(cc1)c2ccccc2)c3nc(cs3)CN4CCc5ccc(cc5C4)C(=O)O
CACTVS 3.385	CN(CCc1ccc(cc1)c2ccccc2)c3scc(CN4CCc5ccc(cc5C4)C(O)=O)n3

Name:

2-[[2-[methyl-[2-(4-phenylphenyl)ethyl]amino]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic 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).