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BioLiP

PDB CCD ID: P00
Number of entries in BioLiP: 7
Chemical formula: C12 H18 N3 O8 P
InChI: InChI=1S/C12H18N3O8P/c1-7-11(16)9(5-15-22-3-2-10(13)12(17)18)8(4-14-7)6-23-24(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b15-5+/t10-/m0/s1
InChIKey: HDUKWWSNPJPYAB-XSFFOXFNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NOCC[CH](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCC[C@@H](C(=O)O)N)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(C(=O)O)N)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCC[C@H](N)C(O)=O)c1O
Name:(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid
ZINC: ZINC000098209278
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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