Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: LJX
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O3 S
InChI: InChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC#Cc1nc(N)c2nc(n([CH]3OC[CH](O)[CH]3O)c2n1)c4sccc4
OpenEye OEToolkits 2.0.7CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)C4C(C(CO4)O)O)N
OpenEye OEToolkits 2.0.7CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N
CACTVS 3.385CCCCC#Cc1nc(N)c2nc(n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1)c4sccc4
ACDLabs 12.01OC1C(O)COC1n1c2nc(C#CCCCC)nc(N)c2nc1c1cccs1
Name:(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
ChEMBL: CHEMBL5203469
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