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: UE5
Number of entries in BioLiP: 1
Chemical formula: C32 H42 N6 O2
InChI: InChI=1S/C32H42N6O2/c1-31(2)14-17-37(18-15-31)21-26-9-11-27(12-10-26)30(39)34-22-32(40)13-6-16-38(23-32)29-19-28(35-24-36-29)33-20-25-7-4-3-5-8-25/h3-5,7-12,19,24,40H,6,13-18,20-23H2,1-2H3,(H,34,39)(H,33,35,36)/t32-/m1/s1
InChIKey: UMNYWWVELYOOIU-JGCGQSQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
Name:(R)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)benzamide;
4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]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)(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