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: S4Q
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F2 N5 O
InChI: InChI=1S/C18H19F2N5O/c1-21-16-15-17(24-18(23-16)26-11-5-2-3-6-11)25(10-22-15)9-12-13(19)7-4-8-14(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24)
InChIKey: AWZRHMXFDZUHLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F)F
CACTVS 3.385CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13
Name:2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine;
9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine
ChEMBL: CHEMBL4758206

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