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BioLiP

PDB CCD ID: USR
Number of entries in BioLiP: 1
Chemical formula: C18 H31 N O15
InChI: InChI=1S/C18H31NO15/c1-31-16-13(28)15(12(27)8(4-21)32-16)34-18(17(29)30)2-6(23)10(19-9(25)5-22)14(33-18)11(26)7(24)3-20/h6-8,10-16,20-24,26-28H,2-5H2,1H3,(H,19,25)(H,29,30)/t6-,7-,8+,10+,11+,12-,13-,14+,15-,16+,18-/m0/s1
InChIKey: UWADXVSOESDFFH-VKYAEBFESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O
CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@@H](O)CO)C(O)=O)[C@@H]1O
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](O[C]2(C[CH](O)[CH](NC(=O)CO)[CH](O2)[CH](O)[CH](O)CO)C(O)=O)[CH]1O
ACDLabs 12.01OCC(O)C(O)C1OC(OC2C(O)C(OC)OC(CO)C2O)(CC(O)C1NC(=O)CO)C(=O)O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H]([C@H](O2)[C@H]([C@H](CO)O)O)NC(=O)CO)O)C(=O)O)O
Name:methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside
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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