BioLiP

PDB

BioLiP

PDB CCD ID:

VJ2

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N7 O

InChI:

InChI=1S/C23H20ClN7O/c1-23(2,22-27-8-4-9-28-22)30-18-12-20(32)31(3)19-6-5-14(11-15(18)19)29-17-7-10-26-21(24)16(17)13-25/h4-12,30H,1-3H3,(H,26,29)

InChIKey:

HVBNNNFJPKGPQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13
OpenEye OEToolkits 2.0.7	CC(C)(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C

Name:

2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile;
2-Chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile;
135385909

ChEMBL:

CHEMBL5081226

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).