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BioLiP

PDB CCD ID: S93
Number of entries in BioLiP: 2
Chemical formula: C18 H21 Cl F N5 O2
InChI: InChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)
InChIKey: PJIBAKKGFKDBLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)Cl)F)C(=O)N)C1
CACTVS 3.385CC(C)(C)NC(=O)N1CCn2nc(c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1
Name:~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
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)(download the PDF file).
  • 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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