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BioLiP

PDB CCD ID: ARK
Number of entries in BioLiP: 1
Chemical formula: C25 H36 N8 O13
InChI: InChI=1S/C25H34N8O13/c34-22(35)7-6-20(24(38)39)28-25(40)27-19(23(36)37)3-1-2-9-31-14-16(29-30-31)15-46-12-11-45-10-8-26-18-5-4-17(32(41)42)13-21(18)33(43)44/h4-5,13-14,19-20,26H,1-3,6-12,15H2,(H5-2,27,28,34,35,36,37,38,39,40,41,42,43,44)/p+2/t19-,20-/m0/s1
InChIKey: LUGMXXDMBWQRGS-PMACEKPBSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.352OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2[N+](=O)O)CCC(=O)O
OpenEye OEToolkits 1.6.1c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.352OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O
Name:N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-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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