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BioLiP

PDB CCD ID: ZTS
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N2 O8 P
InChI: InChI=1S/C10H13N2O8P/c1-5-8(13)7(3-12-9(14)10(15)16)6(2-11-5)4-20-21(17,18)19/h2,13H,3-4H2,1H3,(H,12,14)(H,15,16)(H2,17,18,19)
InChIKey: UBNNJGPDPGHCQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC(=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=O)C(=O)O)O
ACDLabs 12.01Oc1c(CNC(=O)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino](oxo)acetic 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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