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BioLiP

PDB CCD ID: MEK
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F3 I N2 O5
InChI: InChI=1S/C18H18F3IN2O5/c19-13-8-11(22)1-2-14(13)23-17-12(18(27)24-29-6-4-26)7-10(9-28-5-3-25)15(20)16(17)21/h1-2,7-8,23,25-26H,3-6,9H2,(H,24,27)
InChIKey: PVBOBALIHWFPSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
CACTVS 3.341OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
ACDLabs 10.04O=C(NOCCO)c1c(c(F)c(F)c(c1)COCCO)Nc2ccc(I)cc2F
Name:3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
ChEMBL: CHEMBL464238
ZINC: ZINC000039148487
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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