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: 35O
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N6 O3
InChI: InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
CACTVS 3.385COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
CACTVS 3.385COc1ccc(NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
ACDLabs 12.01O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
Name:N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
ChEMBL: CHEMBL3360415
ZINC: ZINC000263621080
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