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BioLiP

PDB CCD ID: 29R
Number of entries in BioLiP: 2
Chemical formula: C16 H24 N5 O5
InChI: InChI=1S/C16H23N5O5/c1-20-10-21(9-5-3-7-12(24)25)14-13(20)15(26)19-16(18-14)17-8-4-2-6-11(22)23/h10H,2-9H2,1H3,(H3-,17,18,19,22,23,24,25,26)/p+1
InChIKey: SFCJOCVKLRCOMS-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)NCCCCC(=O)O)CCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCNC1=Nc2c(C(=O)N1)n(c[n+]2CCCCC(=O)O)C
CACTVS 3.385Cn1c[n+](CCCCC(O)=O)c2N=C(NCCCCC(O)=O)NC(=O)c12
Name:2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE
ZINC: ZINC000095921276
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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