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BioLiP

PDB CCD ID: TYO
Number of entries in BioLiP: 0
Chemical formula: C9 H13 N O5
InChI: InChI=1S/C9H13NO5/c10-8(9(12)13)6-7(3-4-11)2-1-5-15-14/h1-5,8,11,14H,6,10H2,(H,12,13)/b4-3?,5-1+,7-2+/t8-/m0/s1
InChIKey: AMEKAKFJYGGFTQ-BFJUJRPPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)C(=C\C=C\OO)C=CO
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)C(=CC=COO)C=CO
CACTVS 3.341N[CH](CC(C=CO)=CC=COO)C(O)=O
ACDLabs 10.04O=C(O)C(N)CC(\C=C\O)=C\C=C\OO
CACTVS 3.341N[C@@H](CC(/C=C/O)=C/C=C/OO)C(O)=O
Name:(4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC 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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