BioLiP

PDB

BioLiP

PDB CCD ID:

APN

Number of entries in BioLiP:

Chemical formula:

C11 H16 N7 O3

InChI:

InChI=1S/C11H15N7O3/c12-1-2-17(4-8(20)21)7(19)3-18-6-16-9-10(13)14-5-15-11(9)18/h5-6H,1-4,12H2,(H,20,21)(H2,13,14,15)/p+1

InChIKey:

DUMWERDMQQCWPO-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
ACDLabs 12.01	O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3+]
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])CC(=O)O)N

Name:

2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE

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).