SEQ2FUN

BioLiP

PDB CCD ID: FIS
Number of entries in BioLiP: 0
Chemical formula: C12 H10 F N3 O4
InChI: InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m0/s1
InChIKey: WAAPEIZFCHNLKK-QPUJVOFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc3ccc2OC(C(=O)N)CC1(C(=O)NC(=O)N1)c2c3
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[C@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3
CACTVS 3.341NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c3cc(F)ccc3O1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C3(CC(O2)C(=O)N)C(=O)NC(=O)N3
CACTVS 3.341NC(=O)[CH]1C[C]2(NC(=O)NC2=O)c3cc(F)ccc3O1
Name:(2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE;
FIDARESTAT(STEREOISOMER)
ChEMBL: CHEMBL189464
DrugBank: DB02101
ZINC: ZINC000000002486
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).