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: F78
Number of entries in BioLiP: 2
Chemical formula: C33 H36 N2 O6 S
InChI: InChI=1S/C33H36N2O6S/c1-41-29-17-19-30(20-18-29)42(39,40)35(21-9-14-25-10-4-2-5-11-25)24-32(37)31(22-26-12-6-3-7-13-26)34-33(38)27-15-8-16-28(36)23-27/h2-8,10-13,15-20,23,31-32,36-37H,9,14,21-22,24H2,1H3,(H,34,38)/t31-,32+/m0/s1
InChIKey: SBQRBWXDIRCEEU-AJQTZOPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)[N@@](CCCc2ccccc2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O
ACDLabs 12.01O=S(=O)(N(CCCc1ccccc1)CC(O)C(NC(=O)c2cccc(O)c2)Cc3ccccc3)c4ccc(OC)cc4
OpenEye OEToolkits 1.7.2COc1ccc(cc1)S(=O)(=O)N(CCCc2ccccc2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4
Name:3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide
ZINC: ZINC000096174943
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