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: KLM
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N6 O4
InChI: InChI=1S/C26H28N6O4/c1-31(2)14-20(33)15-36-21-10-7-18(8-11-21)28-26-27-13-22-23(30-26)32(25(35)24(34)29-22)19-9-6-16-4-3-5-17(16)12-19/h6-13,20,33H,3-5,14-15H2,1-2H3,(H,29,34)(H,27,28,30)/t20-/m0/s1
InChIKey: FIEBLYFIDPTHGZ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
ACDLabs 12.01CN(C)CC(COc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc2cc3)n4)cc5)O
OpenEye OEToolkits 2.0.6CN(C)CC(COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
CACTVS 3.385CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
CACTVS 3.385CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
Name:8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
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