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BioLiP

PDB CCD ID: 2WB
Number of entries in BioLiP: 1
Chemical formula: C18 H13 N O5
InChI: InChI=1S/C18H13NO5/c20-18(21)11-12-4-1-2-7-15(12)17-9-8-16(24-17)13-5-3-6-14(10-13)19(22)23/h1-10H,11H2,(H,20,21)
InChIKey: TZJRKMIARISSGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]
CACTVS 3.385OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c3cccc(c2oc(c1c(cccc1)CC(=O)O)cc2)c3
Name:{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
ZINC: ZINC000230838358
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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