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: 5AM
Number of entries in BioLiP: 4
Chemical formula: C31 H42 N6 O5
InChI: InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1
InChIKey: LRPAFCFDXNPFAF-WNJJXGMVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2ccccc2)CCCCN)CC3)CCCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)C(C(CCCCN)NC(=O)OCc4ccccc4)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)[C@H]([C@H](CCCCN)NC(=O)OCc4ccccc4)O
CACTVS 3.341NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2
CACTVS 3.341NCCCC[CH](NC(=O)OCc1ccccc1)[CH](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2
Name:BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
ZINC: ZINC000016052062
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