BioLiP

PDB

BioLiP

PDB CCD ID:

741

Number of entries in BioLiP:

Chemical formula:

C27 H29 Cl N6 O3 S

InChI:

InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)

InChIKey:

QEMHSTOIAUCOQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC
ACDLabs 10.04	N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4
OpenEye OEToolkits 1.5.0	Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC
CACTVS 3.341	COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N

Name:

4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile

ChEMBL:

CHEMBL460164

ZINC:

ZINC000039715813

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).