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BioLiP

PDB CCD ID: KPU
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N2 O8 P
InChI: InChI=1S/C12H19N2O8P/c1-7-11(16)9(5-14-10(2-3-15)12(17)18)8(4-13-7)6-22-23(19,20)21/h4,10,14-16H,2-3,5-6H2,1H3,(H,17,18)(H2,19,20,21)/t10-/m0/s1
InChIKey: GLDZRPISEAFFFS-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCO)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCO)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCO)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCO)C(O)=O)c1O
Name:(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic 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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