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BioLiP

PDB CCD ID: 58J
Number of entries in BioLiP: 5
Chemical formula: C18 H16 N2 O3
InChI: InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
InChIKey: MWFWGXGLRBDFOQ-WJDWOHSUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O
CACTVS 3.385COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O
ACDLabs 12.01C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
CACTVS 3.385COc1ccc(cc1)C=C2N(C)C(=O)c3ccccc3NC2=O
OpenEye OEToolkits 1.9.2CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3ccccc3C1=O
Name:4-Methoxydehydrocyclopeptin
ZINC: ZINC000263620768
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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