BioLiP

PDB

BioLiP

PDB CCD ID:

VHB

Number of entries in BioLiP:

Chemical formula:

C19 H13 Cl N6 O

InChI:

InChI=1S/C19H13ClN6O/c1-26-10-11(9-23-26)13-7-18(27)25-16-3-2-12(6-14(13)16)24-17-4-5-22-19(20)15(17)8-21/h2-7,9-10H,1H3,(H,22,24)(H,25,27)

InChIKey:

SDOMHVYWCBCKFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl
CACTVS 3.385	Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23

Name:

2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile

ChEMBL:

CHEMBL5080619

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).