BioLiP

PDB

BioLiP

PDB CCD ID:

97S

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N5 O

InChI:

InChI=1S/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)

InChIKey:

AAVLXLCJTOLPIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7	CCNC1=C(C(=O)N(c2c1cc(cc2)Nc3ccnc(c3C#N)Cl)C)C

Name:

2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL5198634

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).