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BioLiP

PDB CCD ID: C3W
Number of entries in BioLiP: 4
Chemical formula: C12 H12 F N O4
InChI: InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKey: NPHNLROPKUDMST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(Cc1ccc(cc1)F)C(=O)CC(=O)C(=O)O
CACTVS 3.385CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O
Name:4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
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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