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BioLiP

PDB CCD ID: UJV
Number of entries in BioLiP: 2
Chemical formula: C25 H17 F N2 O4
InChI: InChI=1S/C25H17FN2O4/c1-32-19-7-5-16-11-27(13-18(16)9-19)25(31)20-10-15(6-8-23(20)29)24(30)28-12-17-3-2-4-22(26)21(17)14-28/h2-14,29H,1H3
InChIKey: CNJHIRFLYFXCOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c5c(cn1C(c4ccc(O)c(C(=O)n2cc3c(c2)cc(cc3)OC)c4)=O)c(F)ccc5
OpenEye OEToolkits 2.0.7COc1ccc2cn(cc2c1)C(=O)c3cc(ccc3O)C(=O)n4cc5cccc(c5c4)F
CACTVS 3.385COc1ccc2cn(cc2c1)C(=O)c3cc(ccc3O)C(=O)n4cc5cccc(F)c5c4
Name:[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone
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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