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BioLiP

PDB CCD ID: 3N7
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N8
InChI: InChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)
InChIKey: IUWCYHHHQACRIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]ncc5c4)n1
ACDLabs 12.01n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5
OpenEye OEToolkits 1.7.0Cc1cc(nc(n1)Nc2ccc3c(c2)cn[nH]3)Nc4cc([nH]n4)C5CC5
Name:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine
ZINC: ZINC000034054259
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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