BioLiP

PDB

BioLiP

PDB CCD ID:

JS0

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O2

InChI:

InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2

InChIKey:

CFRADSLCUQTFCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO
CACTVS 3.385	OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1

Name:

[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol;
8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde

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).