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BioLiP

PDB CCD ID: 1L7
Number of entries in BioLiP: 1
Chemical formula: C16 H13 N3 O
InChI: InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
InChIKey: JGNYTGFSGUFNSH-XNTDXEJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N
ACDLabs 12.01N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
CACTVS 3.370O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
Name:(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
ZINC: ZINC000001001398
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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