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BioLiP

PDB CCD ID: J5J
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N O
InChI: InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
InChIKey: KRUUSEWHYKJFLD-YRNVUSSQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(=O)N=[C@H]c1cc(ccc1)C
OpenEye OEToolkits 2.0.6Cc1cccc(c1)C=NC(=O)C
OpenEye OEToolkits 2.0.6Cc1cccc(c1)/C=N/C(=O)C
CACTVS 3.385CC(=O)N=Cc1cccc(C)c1
Name:N-[(E)-(3-methylphenyl)methylidene]acetamide
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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