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BioLiP Library

PDB CCD ID: A1H2H
Number of entries in BioLiP: 0
Chemical formula: C9 H9 F N2 O4
InChI: InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey: RNFDTNUXJMFIMQ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[C@@H](C(=O)O)N)F)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(C(=O)O)N)F)[N+](=O)[O-]
CACTVS 3.385N[C@@H](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O
Name:(2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic 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)(download the PDF file).
  • 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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