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BioLiP

PDB CCD ID: 30L
Number of entries in BioLiP: 9
Chemical formula: C16 H13 F N2 O6
InChI: InChI=1S/C16H13FN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKey: HOFFXZBMYHZMTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)F
CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)CNC(=O)c2ccc(F)cc2OCC(=O)O
Name:{5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
ZINC: ZINC000136147295
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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