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BioLiP

PDB CCD ID: AR8
Number of entries in BioLiP: 1
Chemical formula: C37 H60 N8 O19
InChI: InChI=1S/C37H58N8O19/c46-34(47)7-6-32(36(50)51)40-37(52)39-31(35(48)49)3-1-2-9-43-26-28(41-42-43)27-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-12-11-57-10-8-38-30-5-4-29(44(53)54)25-33(30)45(55)56/h4-5,25-26,31-32,38H,1-3,6-24,27H2,(H5-2,39,40,46,47,48,49,50,51,52,53,54,55,56)/p+2/t31-,32-/m0/s1
InChIKey: DIUDJPQWCLVKSG-ACHIHNKUSA-P
SMILES:
SoftwareSMILES
CACTVS 3.352OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
CACTVS 3.352OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)O)cc2[N+](=O)O)CCC(=O)O
Name:N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC ACID
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).

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