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BioLiP

PDB CCD ID: VBH
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N3 O3
InChI: InChI=1S/C25H27N3O3/c1-18-14-21(15-27(3)24(18)30)25(31)28(17-23(29)26-2)16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,29)
InChIKey: YSBWPORVNMMWTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccc3)CC(=O)NC
Name:N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide;
N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
ChEMBL: CHEMBL4857388
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)(download the PDF file).
  • 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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