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BioLiP

PDB CCD ID: 3UH
Number of entries in BioLiP: 1
Chemical formula: C22 H18 N2 O6
InChI: InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)
InChIKey: YDJQSGAIAXGWHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)COc1ccc(cc1C(=O)NCc2cccc(c2)[N+]([O-])=O)c3ccccc3
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)CNC(=O)c2cc(ccc2OCC(=O)O)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(c(c2)C(=O)NCc3cccc(c3)[N+](=O)[O-])OCC(=O)O
Name:({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid
ZINC: ZINC000263621259
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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