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BioLiP

PDB CCD ID: SMS
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N O10 S2
InChI: InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
InChIKey: GGOAQSGCBDRTHT-JAKMQLQISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N
CACTVS 3.341CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1
OpenEye OEToolkits 1.5.0CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C
OpenEye OEToolkits 1.5.0CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C
CACTVS 3.341CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1
Name:SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER
ChEMBL: CHEMBL417656
DrugBank: DB02894
ZINC: ZINC000014277355
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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