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BioLiP

PDB CCD ID: HM2
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N4
InChI: InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c(nc(nc1C)c2ncccc2)NCCc3ccccc3
CACTVS 3.341Cc1nc(nc(NCCc2ccccc2)c1Cl)c3ccccn3
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)c2ccccn2)NCCc3ccccc3)Cl
Name:5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE
ChEMBL: CHEMBL472879
DrugBank: DB07901
ZINC: ZINC000000108774
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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