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BioLiP

PDB CCD ID: JGB
Number of entries in BioLiP: 1
Chemical formula: C10 H8 N2 O3
InChI: InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N
CACTVS 3.385NC(=O)C(=Cc1ccc(O)c(O)c1)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=C(C#N)C(=O)N)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/C=C(\C#N)/C(=O)N)O)O
Name:(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
ChEMBL: CHEMBL296407
ZINC: ZINC000000015333
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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