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BioLiP

PDB CCD ID: 6IV
Number of entries in BioLiP: 3
Chemical formula: C17 H20 N4 O9 S
InChI: InChI=1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1
InChIKey: XACYLYKJMUQKEJ-JJPKOIDZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c1)S(=O)(=O)NC2=O
CACTVS 3.385OC[CH]1O[CH](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@@H]1O[C@H](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc2c(cc1n3cc(nn3)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O
OpenEye OEToolkits 2.0.7c1cc2c(cc1n3cc(nn3)CCOC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O
Name:2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
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)(download the PDF file).
  • 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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