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: 03R
Number of entries in BioLiP: 1
Chemical formula: C29 H26 F2 N4 O4
InChI: InChI=1S/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1
InChIKey: BUZNVJZUYOBGFM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)NC(C)CCc4ccccc4)F)N
CACTVS 3.341C[C@@H](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F
CACTVS 3.341C[CH](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)N[C@@H](C)CCc4ccccc4)F)\N
ACDLabs 10.04O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4
Name:2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
ZINC: ZINC000028524088
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