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BioLiP

PDB CCD ID: J2F
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N2 O5
InChI: InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1
InChIKey: NLFOHNAFILVHGM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)C[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
CACTVS 3.385N[C@@H](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
Name:(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
ZINC: ZINC000050888574
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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