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BioLiP

PDB CCD ID: 3OR
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F3 I N3 O5
InChI: InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
CACTVS 3.370OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
Name:3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
ChEMBL: CHEMBL1614766
DrugBank: DB12933
ZINC: ZINC000043103796
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).
  • 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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