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BioLiP

PDB CCD ID: E63
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N9 O
InChI: InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)
InChIKey: IDHDCLHNVFXALQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O
ACDLabs 12.01O=C2c1ccc(cc1NN2)Nc6nc(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6
CACTVS 3.370O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12
Name:6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
ZINC: ZINC000071788650
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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