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: 6CH
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N4 O3
InChI: InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1
InChIKey: WHTNZQHPDMCEMQ-NSHGMRRFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC
CACTVS 3.385CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC
Name:[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
ZINC: ZINC000008635297
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