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BioLiP

PDB CCD ID: 491
Number of entries in BioLiP: 2
Chemical formula: C11 H20 N O11 P
InChI: InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKey: DTSXRQWOCZUNPL-YVNCZSHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)O)NC(=O)C
CACTVS 3.385C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(O)=O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(O)=O)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.9.2C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C
ACDLabs 12.01O=C(O)C(OC1C(O)C(OC(OP(=O)(O)O)C1NC(=O)C)CO)C
Name:2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
N-acetyl-3-O-[(1R)-1-carboxyethyl]-1-O-phosphono-alpha-D-glucosamine;
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucose;
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-D-glucose;
2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-glucose
ZINC: ZINC000137019345
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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