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BioLiP

PDB CCD ID: UM0
Number of entries in BioLiP: 0
Chemical formula: C14 H24 N2 O9
InChI: InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1
InChIKey: ICMUIFDBEVJCQA-GFBFODDVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
CACTVS 3.370C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C)C
OpenEye OEToolkits 1.7.0CC(C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C
CACTVS 3.370C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
Name:(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
ZINC: ZINC000013545200
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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