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BioLiP Library

PDB CCD ID: 9YC
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N3 O7 P
InChI: InChI=1S/C12H14N3O7P/c1-7-11(16)9(5-15-10(2-3-13)12(17)18)8(4-14-7)6-22-23(19,20)21/h4,16H,2,5-6H2,1H3,(H,17,18)(H2,19,20,21)/b15-10+
InChIKey: RXBCHSOWMGDFEL-XNTDXEJSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CC#N)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CC#N)/C(=O)O)O
Name:(2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic 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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