SEQ2FUN

BioLiP

PDB CCD ID: IFB
Number of entries in BioLiP: 2
Chemical formula: C16 H12 F2 I N O4
InChI: InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
InChIKey: YZQVXOZCPWWABX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O
CACTVS 3.341OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
ACDLabs 10.04Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)O)c2O
Name:N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE
DrugBank: DB07963
ZINC: ZINC000053683317
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).