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BioLiP

PDB CCD ID: JVE
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F N4 O
InChI: InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)/t13-/m0/s1
InChIKey: ITULOGMVDYUWCK-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2c3c[nH]nc3NC4=C2C(=O)CNC4)F
ACDLabs 12.01Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3
CACTVS 3.385Fc1ccccc1[CH]2c3c[nH]nc3NC4=C2C(=O)CNC4
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4)F
CACTVS 3.385Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(=O)CNC4
Name:(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
ZINC: ZINC000118043389
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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