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: YOI
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl2 N4 O2
InChI: InChI=1S/C19H18Cl2N4O2/c20-13-3-11-4-14(6-15(11)16(21)5-13)24-18-22-7-12(8-23-18)17(26)25-2-1-19(25)9-27-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,22,23,24)/t14-/m1/s1
InChIKey: MROQDOXKUSMSRW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Cl)c2C[CH](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
ACDLabs 12.01O=C(N1CCC21COC2)c1cnc(NC2Cc3cc(Cl)cc(Cl)c3C2)nc1
OpenEye OEToolkits 2.0.7c1c(cc(c2c1CC(C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl
OpenEye OEToolkits 2.0.7c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45COC5)Cl)Cl
CACTVS 3.385Clc1cc(Cl)c2C[C@H](Cc2c1)Nc3ncc(cn3)C(=O)N4CCC45COC5
Name:(2-{[(2R)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
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