SEQ2FUN

BioLiP

PDB CCD ID: BFI
Number of entries in BioLiP: 1
Chemical formula: C19 H11 Br F2 N2 O4
InChI: InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
InChIKey: BMHZAHGTGIZZCT-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[C@@]3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
CACTVS 3.341Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C]4(CC(=O)NC4=O)c2c1
ACDLabs 10.04Brc1ccc(c(F)c1)CN4C(=O)c2ccc(F)cc2C3(C(=O)NC(=O)C3)C4=O
CACTVS 3.341Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]4(CC(=O)NC4=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
Name:2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE;
MINALRESTAT
ChEMBL: CHEMBL292963
DrugBank: DB07450
ZINC: ZINC000000597385
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).