Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
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 ●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

●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: 0WC
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Cl N5 O S
InChI: InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1
InChIKey: OKFYOOFXVBCIIP-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
ACDLabs 12.01Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N
OpenEye OEToolkits 1.7.6CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O
CACTVS 3.370C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4
OpenEye OEToolkits 1.7.6C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O
Name:(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
ChEMBL: CHEMBL4552922
ZINC: ZINC000095920531
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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218