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BioLiP

PDB CCD ID: FEV
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N2 O7 P
InChI: InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+
InChIKey: GKBVRDDWDGNBFQ-VVUJNEFVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C
OpenEye OEToolkits 2.0.6CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.385CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
Name:(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic 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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