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BioLiP

PDB CCD ID: P80
Number of entries in BioLiP: 2
Chemical formula: C8 H7 N O3
InChI: InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+
InChIKey: DHTXBJQMDPODIB-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1cccc(C=C[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)C=C[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)/C=C/c1cc(O)ccc1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)/C=C/[N+](=O)[O-]
CACTVS 3.370Oc1cccc(/C=C/[N+]([O-])=O)c1
Name:3-[(E)-2-nitroethenyl]phenol;
(E)-1-(3'-hydroxyphenyl)-2-nitroethene
ChEMBL: CHEMBL1615164
ZINC: ZINC000002244055
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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