BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIC

Number of entries in BioLiP:

Chemical formula:

C25 H28 N4 O2

InChI:

InChI=1S/C25H28N4O2/c1-18(2)31-21-9-7-19(8-10-21)15-27-24-6-4-5-23-22(11-12-26-25(23)24)20-16-28-29(17-20)13-14-30-3/h4-12,16-18,27H,13-15H2,1-3H3

InChIKey:

VNUCWASRIWPIJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4cnn(c4)CCOC
ACDLabs 12.01	COCCn1cc(cn1)c1ccnc2c1cccc2NCc1ccc(OC(C)C)cc1

Name:

(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine

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).