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: 7TJ
Number of entries in BioLiP: 1
Chemical formula: C28 H22 Cl F3 N4 O4
InChI: InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
InChIKey: JGLCKAMQSKRYAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C
OpenEye OEToolkits 1.7.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl
CACTVS 3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
Name:N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
ChEMBL: CHEMBL3727964
ZINC: ZINC000219223132
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