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: L4F
Number of entries in BioLiP: 1
Chemical formula: C41 H49 N7 O6 S
InChI: InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
InChIKey: GRAYNEZFLQHYCO-JSXFGMRASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)CCOC(=O)c5ccc(cc5)NC(=N)N
CACTVS 3.385NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CCS(=O)(=O)c5ccccc5
CACTVS 3.385NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
Name:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
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