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: WWU
Number of entries in BioLiP: 1
Chemical formula: C38 H42 N10 O9
InChI: InChI=1S/C38H42N10O9/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+
InChIKey: KOGNEAQPTHRJQM-CMDGGOBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N
ACDLabs 12.01CCc1nc(C)oc1C(=O)Nc1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N
CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
CACTVS 3.385CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O
Name:1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
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