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BioLiP

PDB CCD ID: PD9
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N3 O5
InChI: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)[N+](=O)[O-])/C#N
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C#N
CACTVS 3.385CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N
CACTVS 3.385CCN(CC)C(=O)C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)/C#N
Name:(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
ChEMBL: CHEMBL953
DrugBank: DB00494
ZINC: ZINC000035342787
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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