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BioLiP

PDB CCD ID: A1D8Q
Number of entries in BioLiP: 2
Chemical formula: C21 H19 F2 N O4
InChI: InChI=1S/C21H19F2NO4/c22-21(23)28-18-8-5-12(10-19(18)27-14-3-1-2-4-14)9-16-15-7-6-13(25)11-17(15)24-20(16)26/h5-11,14,21,25H,1-4H2,(H,24,26)/b16-9-
InChIKey: YQSVXQQLXMURHB-SXGWCWSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=C2c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F
CACTVS 3.385Oc1ccc2c(NC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1
CACTVS 3.385Oc1ccc\2c(NC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1/C=C\2/c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F
Name:(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one
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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