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BioLiP

PDB CCD ID: 3J3
Number of entries in BioLiP: 1
Chemical formula: C11 H22 N2 O10 S2
InChI: InChI=1S/C11H22N2O10S2/c12-25(20,21)23-6-1-3-13(4-2-6)24(18,19)11-10(17)9(16)8(15)7(5-14)22-11/h6-11,14-17H,1-5H2,(H2,12,20,21)/t7-,8+,9+,10-,11-/m1/s1
InChIKey: YWFAXYRITIKYCW-ZKKRXERASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N1CCC(OS(=O)(=O)N)CC1)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6C1CN(CCC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.385N[S](=O)(=O)O[CH]1CCN(CC1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
CACTVS 3.385N[S](=O)(=O)O[C@@H]1CCN(CC1)[S](=O)(=O)[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6C1CN(CCC1OS(=O)(=O)N)S(=O)(=O)[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
Name:(1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol
ZINC: ZINC000263621309
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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