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BioLiP

PDB CCD ID: EAY
Number of entries in BioLiP: 1
Chemical formula: C7 H7 N O4
InChI: InChI=1S/C7H7NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,7-8,11H,(H,9,10)/b8-5+/t7-/m1/s1
InChIKey: UYPQDLOIVBUHNZ-KBUNYLKBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O
CACTVS 3.385O[CH]1OC=CC=C(C(O)=O)C1=N
CACTVS 3.385O[C@@H]1OC=CC=C(C(O)=O)C1=N
ACDLabs 12.01[N@H]=C1C(C(O)=O)=CC=COC1O
OpenEye OEToolkits 2.0.6C1=COC(C(=N)C(=C1)C(=O)O)O
Name:(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic 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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