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BioLiP

PDB CCD ID: VJ5
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C
OpenEye OEToolkits 2.0.7CC(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C
CACTVS 3.385C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4
CACTVS 3.385C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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