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: A1BEG
Number of entries in BioLiP: 1
Chemical formula: C30 H34 N6 O
InChI: InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)
InChIKey: WOYUEECHXFGKHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C
CACTVS 3.385C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CCC(C5)N6C
CACTVS 3.385C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
ACDLabs 14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C
Name:2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
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).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218