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: WB2
Number of entries in BioLiP: 1
Chemical formula: C52 H48 N4 O14 S2
InChI: InChI=1S/C52H48N4O14S2/c1-27(2)43(57)53-33-17-11-29(12-18-33)45(59)55-51(49(63)64)41(31-15-21-35(37(25-31)67-5)69-47(61)39-9-7-23-71-39)52(50(65)66,56-46(60)30-13-19-34(20-14-30)54-44(58)28(3)4)42(51)32-16-22-36(38(26-32)68-6)70-48(62)40-10-8-24-72-40/h7-28,41-42H,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,63,64)(H,65,66)/t41-,42+,51+,52-
InChIKey: YCBYMFFEJARIGU-OKSULDPSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1OC(=O)c2sccc2)[CH]3[C](NC(=O)c4ccc(NC(=O)C(C)C)cc4)([CH](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C]3(NC(=O)c7ccc(NC(=O)C(C)C)cc7)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ccc(cc1)C(=O)NC2(C(C(C2c3ccc(c(c3)OC)OC(=O)c4cccs4)(C(=O)O)NC(=O)c5ccc(cc5)NC(=O)C(C)C)c6ccc(c(c6)OC)OC(=O)c7cccs7)C(=O)O
CACTVS 3.385COc1cc(ccc1OC(=O)c2sccc2)[C@@H]3[C@](NC(=O)c4ccc(NC(=O)C(C)C)cc4)([C@H](c5ccc(OC(=O)c6sccc6)c(OC)c5)[C@@]3(NC(=O)c7ccc(NC(=O)C(C)C)cc7)C(O)=O)C(O)=O
Name:2,4-bis(3-methoxy-4-thiophen-2-ylcarbonyloxy-phenyl)-1,3-bis[[4-(2-methylpropanoylamino)phenyl]carbonylamino]cyclobutane-1,3-dicarboxylic acid
ChEMBL: CHEMBL2158488
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