SEQ2FUN

BioLiP

PDB CCD ID: VXM
Number of entries in BioLiP: 14
Chemical formula: C15 H11 F N2 O3
InChI: InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)
InChIKey: KOZDXWZBBVAXGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NCc3cc(ccc3O)F)C(=O)NC2=O
CACTVS 3.385Oc1ccc(F)cc1CNc2cccc3C(=O)NC(=O)c23
ACDLabs 12.01C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O
Name:4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).