BioLiP

PDB

BioLiP

PDB CCD ID:

3QH

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O

InChI:

InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1

InChIKey:

STFKVULAQFVZBR-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N
CACTVS 3.385	C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3

Name:

6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide

ChEMBL:

CHEMBL4561314

ZINC:

ZINC000584904638

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).