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BioLiP

PDB CCD ID: 0JO
Number of entries in BioLiP: 64
Chemical formula: C11 H13 N2 O7 P
InChI: InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKey: BHIGINKEEFZJGX-YIXHJXPBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
Name:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
ZINC: ZINC000098207815
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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