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: 62Q
Number of entries in BioLiP: 3
Chemical formula: C35 H38 F6 N4 O5
InChI: InChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/s1
InChIKey: YHNPRKVZFODOHZ-NDKRRWIDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H]1N(CCC[C@@]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
ACDLabs 12.01FC(F)(F)c5ccc(OC1(CCCN(C1CCC)C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(cccc3)OCCO)CC4)=O)cc5
OpenEye OEToolkits 2.0.4CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5ccc(cc5)C(F)(F)F
OpenEye OEToolkits 2.0.4CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5ccc(cc5)C(F)(F)F
CACTVS 3.385CCC[CH]1N(CCC[C]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
Name:{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
ZINC: ZINC000165310384
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