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BioLiP

PDB CCD ID: BO1
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O7 S
InChI: InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKey: RMCYKIOWPVOBJX-RMPHRYRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1NC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)NC2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Name:N-(4-sulfamoylphenyl)-beta-D-glucopyranosylamine;
N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE;
N-(4-sulfamoylphenyl)-beta-D-glucosylamine;
N-(4-sulfamoylphenyl)-D-glucosylamine;
N-(4-sulfamoylphenyl)-glucosylamine
ChEMBL: CHEMBL1089968
ZINC: ZINC000004216414
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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