BioLiP

PDB

BioLiP

PDB CCD ID:

GZ4

Number of entries in BioLiP:

Chemical formula:

C21 H21 N4 O2

InChI:

InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1

InChIKey:

LVUMBLZQGDFTPC-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc4ccccc4)=O
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)[n+](c3c(n2)C(=O)NC(=O)N3)CCCc4ccccc4
CACTVS 3.385	Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C

Name:

7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium

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).