BioLiP

PDB

BioLiP

PDB CCD ID:

29R

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cn1c[n+](c2c1C(=O)NC(=N2)NCCCCC(=O)O)CCCCC(=O)O
ACDLabs 12.01	O=C(O)CCCCNC1=Nc2c(C(=O)N1)n(c[n+]2CCCCC(=O)O)C
CACTVS 3.385	Cn1c[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, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).