Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB CCD ID: 3QR
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N4 O9 S
InChI: InChI=1S/C16H18N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-4,10,12-14,16,21-24H,5-6H2,(H,18,25)/t10-,12+,13-,14+,16+/m0/s1
InChIKey: CUFOYUJLNJPOJR-HSMHQDCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc2c(cc1n3cc(nn3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O
CACTVS 3.385OC[C@@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(CO)C(O)C(O)C4O
OpenEye OEToolkits 1.7.6c1cc2c(cc1n3cc(nn3)COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O
Name:[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
ZINC: ZINC000263620328
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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218