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BioLiP

PDB CCD ID: 5JV
Number of entries in BioLiP: 6
Chemical formula: C13 H17 N2 O7 P
InChI: InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+
InChIKey: HRCALJQKZAULQS-MKMNVTDBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)CCC(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)CCC(=O)O)O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)CCC(=O)O)O
ACDLabs 12.01O=C(O)CC/C(N=C\c1c(cnc(c1O)C)COP(O)(O)=O)=C
Name:4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid
ZINC: ZINC000584904782
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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