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BioLiP

PDB CCD ID: IKR
Number of entries in BioLiP: 4
Chemical formula: C19 H20 I N O4
InChI: InChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+
InChIKey: QNSHGJNFUSNVMK-DYTRJAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1I)C)OCc2ccccc2C(=NOC)C(=O)OC
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1I)C)OCc2ccccc2/C(=N\OC)/C(=O)OC
ACDLabs 10.04O=C(OC)\C(=N\OC)c1c(cccc1)COc2cc(c(I)cc2C)C
CACTVS 3.341CON=C(C(=O)OC)c1ccccc1COc2cc(C)c(I)cc2C
CACTVS 3.341CO\N=C(C(=O)OC)/c1ccccc1COc2cc(C)c(I)cc2C
Name:methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate
ZINC: ZINC000058650226
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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