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: 1B2
Number of entries in BioLiP: 4
Chemical formula: C17 H18 N4 O4 S
InChI: InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1
InChIKey: RDKBQXPBHLCILS-HWPZZCPQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
Name:N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
ChEMBL: CHEMBL2316961
ZINC: ZINC000095594883
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