BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFG

Number of entries in BioLiP:

Chemical formula:

C38 H38 N6 O3 S

InChI:

InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)/t23-,24-,25-,38+

InChIKey:

QCQQONWEDCOTBV-XBSKGOHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c1ccc(nc1C(=O)O)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2s1
OpenEye OEToolkits 2.0.7	Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc(nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8
CACTVS 3.385	Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6

Name:

(3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-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).