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BioLiP

PDB CCD ID: D3X
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N2 O11 S
InChI: InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1
InChIKey: RBZQWZODGBMNHX-USACIQFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)CC(=O)NO
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(=O)NO
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)NO
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CCOC2OC(C(O)C(O)C2O)CO)CC(=O)NO
Name:N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide
ChEMBL: CHEMBL1232074
ZINC: ZINC000058660563
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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