Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: NNE
Number of entries in BioLiP: 2
Chemical formula: C30 H32 Cl4 N2 O6
InChI: InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)
InChIKey: DJUYDJABFNZJNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC
OpenEye OEToolkits 2.0.5CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC
CACTVS 3.385CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
Name:N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
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)(download the PDF file).
  • 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