BioLiP

PDB

BioLiP

PDB CCD ID:

7RY

Number of entries in BioLiP:

Chemical formula:

C25 H34 N4 O2

InChI:

InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)/t17-,18+,19-,25-

InChIKey:

FQMZXMVHHKXGTM-DXSJEHQWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1
OpenEye OEToolkits 2.0.6	c1cc2c(ccc(n2)NCCNCCO)c(c1)NC(=O)CC34CC5CC(C3)CC(C5)C4
ACDLabs 12.01	C(Nc5ccc1c(cccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO

Name:

N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide;
antagonist AZ10606120

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).