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: X1T
Number of entries in BioLiP: 4
Chemical formula: C21 H22 F2 N4 O3
InChI: InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1
InChIKey: OJFHALJCAIWBCB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)CC1CCOC1
CACTVS 3.385CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC(=O)c4cccc(n4)C(F)F
CACTVS 3.385CCOc1cc2nc(C[C@H]3CCOC3)cn2cc1NC(=O)c4cccc(n4)C(F)F
OpenEye OEToolkits 2.0.7CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC4
OpenEye OEToolkits 2.0.7CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)C[C@H]4CCOC4
Name:6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-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).
  • 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