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: X4G
Number of entries in BioLiP: 1
Chemical formula: C24 H30 F N5 O3
InChI: InChI=1S/C24H30FN5O3/c1-15-8-19(9-16(2)22(15)33-7-6-31)27-24-26-10-21(25)23(28-24)30-11-17(3)18(13-30)12-29-5-4-20(32)14-29/h8-11,13,20,31-32H,4-7,12,14H2,1-3H3,(H,26,27,28)/t20-/m1/s1
InChIKey: OSONANZITXBMIW-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc(c(OCCO)c(c4)C)C
CACTVS 3.385Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F
CACTVS 3.385Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F
Name:(3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
ZINC: ZINC000115869366
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