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 ●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: ZY0
Number of entries in BioLiP: 1
Chemical formula: C34 H35 F3 N4 O3
InChI: InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1
InChIKey: YDNCUOPJVVQEMT-MFMCTBQISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc2c(nccc2CC)c(c3)N4C(=O)CCC4)Cc5ccccc5
CACTVS 3.352CCc1ccnc2c(cc(cc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O
OpenEye OEToolkits 1.6.1CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O
OpenEye OEToolkits 1.6.1CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O
CACTVS 3.352CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O
Name:N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
ChEMBL: CHEMBL501958
ZINC: ZINC000038998461
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