BioLiP

PDB

BioLiP

PDB CCD ID:

VJ5

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl N7 O

InChI:

InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1

InChIKey:

NZWNGZWURJFQPT-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C
OpenEye OEToolkits 2.0.7	CC(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C
CACTVS 3.385	C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4
CACTVS 3.385	C[C@@H](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4

Name:

2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile;
2-Chloro-4-[[1-methyl-2-oxo-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile;
135385752

ChEMBL:

CHEMBL5084306

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).