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: TDT
Number of entries in BioLiP: 3
Chemical formula: C40 H44 N12 O15 P2 S
InChI: InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1
InChIKey: XHBACRZQFHLVAV-LFFSAXSQSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)C1=CN(C=C[C@@H]1n2cc3C(=S)N(C=Nc3n2)[C@H](C(=O)N4CCCCCC4)c5ccccc5)[C@@H]6O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]7O[C@H]([C@H]([O-])[C@@H]7[O-])n8cnc9c(N)ncnc89)[C@@H](O)[C@H]6O
OpenEye OEToolkits 1.7.5c1ccc(cc1)C(C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)C5C=CN(C=C5C(=O)N)C6C(C(C(O6)COP(=O)([O-])OP(=O)([O-])OCC7C(C(C(O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S
OpenEye OEToolkits 1.7.5c1ccc(cc1)[C@@H](C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)[C@H]5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)([O-])OP(=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S
CACTVS 3.385NC(=O)C1=CN(C=C[CH]1n2cc3C(=S)N(C=Nc3n2)[CH](C(=O)N4CCCCCC4)c5ccccc5)[CH]6O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]7O[CH]([CH]([O-])[CH]7[O-])n8cnc9c(N)ncnc89)[CH](O)[CH]6O
Name:1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
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