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BioLiP

PDB CCD ID: X1F
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N O11
InChI: InChI=1S/C15H23NO11/c1-6(17)16-11-9(20)4-15(24,14(22)23)27-13(11)12(26-8(3)19)10(21)5-25-7(2)18/h9-13,20-21,24H,4-5H2,1-3H3,(H,16,17)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1
InChIKey: NIHNZVQGPXTJRU-FSTWUICMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)(C(=O)O)O)O
ACDLabs 12.01OC(=O)C1(O)CC(O)C(NC(C)=O)C(O1)C(OC(C)=O)C(O)COC(C)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)COC(C)=O)C(O)=O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=O)C)(C(=O)O)O)O
Name:5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic 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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