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BioLiP

PDB CCD ID: E1R
Number of entries in BioLiP: 4
Chemical formula: C13 H17 N2 O9 P
InChI: InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1
InChIKey: CDKXKQFHRCVQDP-WCFOZWBASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COC(=O)C)C(=O)O)O
CACTVS 3.385CC(=O)OC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COC(=O)C)C(=O)O)O
Name:(2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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).
  • 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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