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BioLiP

PDB CCD ID: J79
Number of entries in BioLiP: 1
Chemical formula: C11 H20 N O11 P
InChI: InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKey: NMEMTQKUEVNSPV-YVNCZSHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)C
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C
CACTVS 3.385C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
Name:(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic 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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