BioLiP

PDB

BioLiP

PDB CCD ID:

VHZ

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N6 O2

InChI:

InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m1/s1

InChIKey:

CWFHDWACYRWCLF-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl
CACTVS 3.385	CNC(=O)[C@@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
CACTVS 3.385	CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl

Name:

(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide;
(2R)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide;
142478375

ChEMBL:

CHEMBL5080836

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).