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BioLiP

PDB CCD ID: 5L2
Number of entries in BioLiP: 1
Chemical formula: C14 H24 N2 O13 S2
InChI: InChI=1S/C14H24N2O13S2/c1-6(17)27-5-9-10(18)11(19)12(20)14(28-9)30(22,23)16-4-7(29-31(15,24)25)3-8(16)13(21)26-2/h7-12,14,18-20H,3-5H2,1-2H3,(H2,15,24,25)/t7-,8+,9+,10-,11-,12-,14+/m1/s1
InChIKey: GRPKARGAWXJOSH-DASVEIIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)S(=O)(=O)N2C[C@@H](C[C@H]2C(=O)OC)OS(=O)(=O)N)O)O)O
CACTVS 3.385COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O
CACTVS 3.385COC(=O)[CH]1C[CH](CN1[S](=O)(=O)[CH]2O[CH](COC(C)=O)[CH](O)[CH](O)[CH]2O)O[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N2CC(CC2C(=O)OC)OS(=O)(=O)N)O)O)O
ACDLabs 12.01C1(C(C(C(C(COC(=O)C)O1)O)O)O)S(=O)(=O)N2CC(OS(=O)(=O)N)CC2C(=O)OC
Name:methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate
ZINC: ZINC000263620474
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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