BioLiP

PDB

BioLiP

PDB CCD ID:

GK9

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl N3 O2

InChI:

InChI=1S/C16H14ClN3O2/c1-21-11-4-5-13-10(9-11)3-2-7-20(13)15-14-12(6-8-22-14)18-16(17)19-15/h4-6,8-9H,2-3,7H2,1H3

InChIKey:

OHDPJCAMZXLYKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(Cl)nc4c(c(n1)N3CCCc2cc(ccc23)OC)occ4
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)CCCN2c3c4c(cco4)nc(n3)Cl
CACTVS 3.385	COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ccoc34

Name:

1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline

ChEMBL:

CHEMBL4095025

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).