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BioLiP Library

PDB CCD ID: O15
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3 O3
InChI: InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+
InChIKey: XNCYVTKDNMFVND-VIZOYTHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O
CACTVS 3.352CC(C)(O/N=C/c1ccc(cc1)C(N)=N)C(O)=O
ACDLabs 11.02O=C(O)C(O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=Cc1ccc(cc1)C(=N)N
Name:(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
ZINC: ZINC000058638860
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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