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: A4L
Number of entries in BioLiP: 0
Chemical formula: C46 H73 Cl N11 O7
InChI: InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1
InChIKey: UBQMMWHASWFFFO-QDCRQMTFSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1
CACTVS 3.341COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@H](CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN)C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NN[C@@H](CCCCN)C=O
ACDLabs 10.04O=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN
Name:9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
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