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: GSI
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Cl F N5 O3 S2
InChI: InChI=1S/C22H25ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,9,11,13,18,26H,7-8,10,12,14H2,1-2H3/t18-/m0/s1
InChIKey: JENHCPNBBPPGMN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)Cc1nccn1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl
CACTVS 3.341CN(C)Cc1nccn1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
ACDLabs 10.04Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(n2ccnc2CN(C)C)cc3F)CC4
CACTVS 3.341CN(C)Cc1nccn1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
OpenEye OEToolkits 1.5.0CN(C)Cc1nccn1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl
Name:2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrrolidin-3-yl]ethanesulfonamide
ZINC: ZINC000029130721
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