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: LTZ
Number of entries in BioLiP: 2
Chemical formula: C36 H43 Cl2 N5 O3 S
InChI: InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1
InChIKey: NYMONQQQYOURJF-GTVZXTIFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1CCC(N1C(=O)C2=C(N3C(C(N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN(C(C6)C)C(=O)C
OpenEye OEToolkits 1.7.6CC[C@@H]1CC[C@H](N1C(=O)C2=C(N3[C@@H]([C@](N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN([C@@H](C6)C)C(=O)C
CACTVS 3.370CC[CH]1CC[CH](N1C(=O)C2=C(C(C)C)N3[CH](c4ccc(Cl)cc4)[C](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([CH](C)C6)C(C)=O
CACTVS 3.370CC[C@@H]1CC[C@H](N1C(=O)C2=C(C(C)C)N3[C@H](c4ccc(Cl)cc4)[C@@](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([C@H](C)C6)C(C)=O
ACDLabs 12.01O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C
Name:(5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
ChEMBL: CHEMBL2398242
ZINC: ZINC000096908704
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