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BioLiP

PDB CCD ID: A1IT2
Number of entries in BioLiP: 4
Chemical formula: C24 H20 N2 O3
InChI: InChI=1S/C24H20N2O3/c27-22-15-21(19-13-7-8-14-20(19)22)24(29)25-16-23(28)26(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21H,15-16H2,(H,25,29)/t21-/m1/s1
InChIKey: OVTASNKGDKQWNA-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CNC(=O)[C@@H]1CC(=O)c2ccccc12)N(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(c2ccccc2)C(=O)CNC(=O)[C@@H]3CC(=O)c4c3cccc4
CACTVS 3.385O=C(CNC(=O)[CH]1CC(=O)c2ccccc12)N(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(c2ccccc2)C(=O)CNC(=O)C3CC(=O)c4c3cccc4
Name:(1~{R})-~{N}-[2-(diphenylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,2-dihydroindene-1-carboxamide;
(1R)-3-oxo-N-[2-oxo-2-(N-phenylanilino)ethyl]indane-1-carboxamide

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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