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BioLiP

PDB CCD ID: 7YC
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3 O6
InChI: InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+
InChIKey: YQUZHVFIMWTUKR-ONNFQVAWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O)N2CCCOC2
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)N2CCCOC2
CACTVS 3.385Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
CACTVS 3.385Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
Name:(E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
ChEMBL: CHEMBL4435048
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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