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: 82O
Number of entries in BioLiP: 4
Chemical formula: C28 H39 N5 O2
InChI: InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)C2CN(CC2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
CACTVS 3.385CC(C)C[CH]1C[CH](C1)c2nnc([CH]3CN(C[CH]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
CACTVS 3.385CC(C)C[C@@H]1C[C@@H](C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)[C@H]2CN(C[C@@H]2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
Name:(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide
ChEMBL: CHEMBL3774855
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