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BioLiP

PDB CCD ID: 6KL
Number of entries in BioLiP: 2
Chemical formula: C14 H24 N2 O9
InChI: InChI=1S/C14H24N2O9/c1-6(18)15-8-4-14(24-3,13(22)23)25-12(10(8)16-7(2)19)11(21)9(20)5-17/h8-12,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,19)(H,22,23)/t8-,9+,10+,11+,12+,14+/m0/s1
InChIKey: YEXCUFMMPWRNRI-KXEMTNKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C]1(C[CH](NC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
CACTVS 3.385CO[C@@]1(C[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.4CC(=O)NC1CC(OC(C1NC(=O)C)C(C(CO)O)O)(C(=O)O)OC
OpenEye OEToolkits 2.0.4CC(=O)N[C@H]1C[C@@](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)(C(=O)O)OC
ACDLabs 12.01C(O)(C1(OC)OC(C(C(C1)NC(C)=O)NC(C)=O)C(C(CO)O)O)=O
Name:methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
ZINC: ZINC000207905127
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)(download the PDF file).
  • 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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