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BioLiP

PDB CCD ID: Y1E
Number of entries in BioLiP: 1
Chemical formula: C30 H27 N3 O2
InChI: InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29-/m0/s1
InChIKey: HCNIOVAEECJZKZ-ZTOMLWHTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
CACTVS 3.385C[C@H](NC(=O)[C@@H](N(C(=O)C=C)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)[C@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)C=C
ACDLabs 12.01CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
Name:N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
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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