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BioLiP

PDB CCD ID: 7U3
Number of entries in BioLiP: 2
Chemical formula: C13 H14 F N3 O2
InChI: InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1
InChIKey: PARCVGQDXZYJOY-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3
CACTVS 3.385Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)C(=O)NN=C2OCC3CCNC3
CACTVS 3.385Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3
Name:7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
ZINC: ZINC000584905426
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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