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

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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 Library

PDB CCD ID: A1ANI
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N7 O2 S
InChI: InChI=1S/C22H25N7O2S/c1-5-23-21(31)16-9-14-19(27-16)24-10-25-20(14)29-18(11(2)3)13-6-7-15-17(8-13)32-22(28-15)26-12(4)30/h6-11,18H,5H2,1-4H3,(H,23,31)(H,26,28,30)(H2,24,25,27,29)/t18-/m0/s1
InChIKey: AZJTVWHOYVAUON-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2nc(NC(C)=O)sc2c1)C(C)C
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)C)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c2c1
Name:4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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).

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417