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BioLiP

PDB CCD ID: 1WS
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F N7 O
InChI: InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
InChIKey: FUQIWUOPEIFERV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)Nc2c-3c(n[nH]2)CCc4c3[nH]nc4C(=O)NCCCN
CACTVS 3.385NCCCNC(=O)c1n[nH]c2c1CCc3n[nH]c(Nc4cccc(F)c4)c23
ACDLabs 12.01Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
Name:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
ZINC: ZINC000095920715
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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