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BioLiP

PDB CCD ID: WE7
Number of entries in BioLiP: 2
Chemical formula: C19 H15 Cl2 N5
InChI: InChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10H,9,22H2,1H3
InChIKey: OAGNWWLJSOJIFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(cccc3)C)N=4
CACTVS 3.385Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
OpenEye OEToolkits 2.0.7Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N
Name:3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
ChEMBL: CHEMBL4856707
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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