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: MJ6
Number of entries in BioLiP: 1
Chemical formula: C32 H38 Br F2 N4 O7 P S
InChI: InChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-18-19-17-20(8-13-24(19)48-25)32(34,35)47(44,45)46)30(43)39-15-6-7-23(39)29(42)38(16-14-26(40)37(4)5)22-11-9-21(33)10-12-22/h8-13,17-18,23,27H,6-7,14-16H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1
InChIKey: QHZWEMYLRQTCHK-WNCULLNHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O
ACDLabs 12.01CN(C)C(=O)CCN(c1ccc(Br)cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)Br)NC(=O)c3cc4cc(ccc4s3)C(F)(F)P(=O)(O)O
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc(Br)cc4
Name:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417