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BioLiP

PDB CCD ID: IFA
Number of entries in BioLiP: 2
Chemical formula: C17 H14 F2 I N O4
InChI: InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
InChIKey: ZMRRBWRMQPQQAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
CACTVS 3.341COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
ACDLabs 10.04Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O
Name:METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
DrugBank: DB07962
ZINC: ZINC000053683312
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)(download the PDF file).
  • 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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