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BioLiP Library

PDB CCD ID: KU8
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F N4 O2
InChI: InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKey: HGEPGGJUGUMFHT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
ACDLabs 10.04O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
Name:4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
ChEMBL: CHEMBL380648
DrugBank: DB08058
ZINC: ZINC000003821234
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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