BioLiP

PDB

BioLiP

PDB CCD ID:

MQC

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O

InChI:

InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)

InChIKey:

FPVZIQCHGNLJIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC
OpenEye OEToolkits 2.0.7	Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c3)OC)/N
CACTVS 3.385	COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1

Name:

4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide

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).