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BioLiP

PDB CCD ID: 65C
Number of entries in BioLiP: 3
Chemical formula: C22 H18 Cl2 N8
InChI: InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc(cn3)C#N)nc4C
CACTVS 3.385Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.4Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N
Name:CHIR99021;
6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL412142
ZINC: ZINC000029053046
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).
  • 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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