Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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 Library

PDB CCD ID: 8Y6
Number of entries in BioLiP: 2
Chemical formula: C25 H14 F2 N4 O5
InChI: InChI=1S/C25H14F2N4O5/c26-15-7-17-14(24(33)30-10-29-17)6-11(15)9-31-18-8-16(27)12-3-5-36-22(12)20(18)19(21(31)25(34)35)13-2-1-4-28-23(13)32/h1-8,10H,9H2,(H,28,32)(H,34,35)(H,29,30,33)
InChIKey: ZPEMEBKNEHMBJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2cc(c(F)cc2N=CN1)Cn4c(c(c5c3occc3c(F)cc45)C6=CC=CNC6=O)C(=O)O
CACTVS 3.385OC(=O)c1n(Cc2cc3C(=O)NC=Nc3cc2F)c4cc(F)c5ccoc5c4c1C6=CC=CNC6=O
OpenEye OEToolkits 1.9.2c1coc2c1c(cc3c2c(c(n3Cc4cc5c(cc4F)N=CNC5=O)C(=O)O)C6=CC=CNC6=O)F
Name:4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazolin-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
ChEMBL: CHEMBL3125026
ZINC: ZINC000095920932
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