BioLiP

PDB

BioLiP

PDB CCD ID:

MVS

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O3

InChI:

InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)

InChIKey:

BLWQIEISIMYCHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
ACDLabs 12.01	COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N

Name:

4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile

ChEMBL:

CHEMBL4575895

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).