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: A1IFL
Number of entries in BioLiP: 8
Chemical formula: C36 H57 N5 O10
InChI: InChI=1S/C36H57N5O10/c1-24-30(22-43)37-23-35(2,47)36(48,51-24)31(20-25-7-5-4-6-8-25)40-34(46)29(19-26-9-11-27(49-3)12-10-26)39-33(45)28(13-16-42)38-32(44)21-41-14-17-50-18-15-41/h9-12,22,24-25,28-31,37,42,47-48H,4-8,13-21,23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t24-,28+,29+,30-,31+,35-,36+/m1/s1
InChIKey: QYIOHDOWDBWIOM-HFFQPBMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O
OpenEye OEToolkits 2.0.7CC1C(NCC(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH](C)[CH](NC[C]4(C)O)C=O)cc1
Name:(2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide;
epoxyketone inhibitor 42
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