BioLiP

PDB

BioLiP

PDB CCD ID:

D88

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl2 N5 O3

InChI:

InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-23-14-21-19(13-22(23)34-2)26(17(15-29)16-30-21)31-18-11-20(27)25(28)24(12-18)35-3/h11-14,16H,4-10H2,1-3H3,(H,30,31)

InChIKey:

PQVSLWANEOVWPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)Cl)OC
ACDLabs 12.01	Clc1cc(cc(OC)c1Cl)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
CACTVS 3.385	COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl

Name:

4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

ZINC:

ZINC000098208784

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).