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BioLiP

PDB CCD ID: IC1
Number of entries in BioLiP: 4
Chemical formula: C18 H17 N O4
InChI: InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC
CACTVS 3.341COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC)c1
CACTVS 3.341COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1
Name:3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE;
IC261
ChEMBL: CHEMBL489156
DrugBank: DB03083
ZINC: ZINC000000136945

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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