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BioLiP

PDB CCD ID: F1B
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N3 O2
InChI: InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21-
InChIKey: WPYXXIHXRUGCDD-DQRAZIAOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)c1ccc2c(c1)C(=C(c3ccccc3)NC4CCN(CC4)C)C(=O)N2
OpenEye OEToolkits 2.0.6CC(=O)c1ccc2c(c1)/C(=C(\c3ccccc3)/NC4CCN(CC4)C)/C(=O)N2
CACTVS 3.385CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc(cc34)C(C)=O
Name:(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one
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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