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: J12
Number of entries in BioLiP: 6
Chemical formula: C29 H43 N5 O8 S
InChI: InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
InChIKey: ZIXIINLBMSXOQV-ADWZMSLQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
ACDLabs 10.04O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
CACTVS 3.341NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1
CACTVS 3.341NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c2)CC1
Name:N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
DrugBank: DB03524
ZINC: ZINC000058639008
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