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BioLiP

PDB CCD ID: 2W9
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N O5
InChI: InChI=1S/C13H11NO5/c15-13(16)7-4-9-2-1-3-10(8-9)11-5-6-12(19-11)14(17)18/h1-3,5-6,8H,4,7H2,(H,15,16)
InChIKey: TXMIQTDPWRFHFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1cccc(c1)c2oc(cc2)[N+]([O-])=O
ACDLabs 12.01O=[N+]([O-])c2oc(c1cc(ccc1)CCC(=O)O)cc2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2ccc(o2)[N+](=O)[O-])CCC(=O)O
Name:3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
ZINC: ZINC000230838327
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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