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BioLiP

PDB CCD ID: 60R
Number of entries in BioLiP: 3
Chemical formula: C23 H16 F N O3
InChI: InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+
InChIKey: IGQHIUNZKLGBMZ-DJKKODMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2c(OCc3ccccc3\C2=C/c4ccc5OCC(=O)Nc5c4)c1
OpenEye OEToolkits 2.0.4c1ccc\2c(c1)COc3cc(ccc3/C2=C/c4ccc5c(c4)NC(=O)CO5)F
CACTVS 3.385Fc1ccc2c(OCc3ccccc3C2=Cc4ccc5OCC(=O)Nc5c4)c1
OpenEye OEToolkits 2.0.4c1ccc2c(c1)COc3cc(ccc3C2=Cc4ccc5c(c4)NC(=O)CO5)F
Name:6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
ChEMBL: CHEMBL3775752
ZINC: ZINC000584905238
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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