BioLiP

PDB

BioLiP

PDB CCD ID:

1AL

Number of entries in BioLiP:

Chemical formula:

C4 H7 N4 O4

InChI:

InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1

InChIKey:

NUCLJNSWZCHRKL-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC(C([O-])=O)NC(=O)N)N
OpenEye OEToolkits 1.5.0	C(C(=O)[O-])(NC(=O)N)NC(=O)N
CACTVS 3.341	NC(=O)NC(NC(N)=O)C([O-])=O

Name:

ALLANTOATE ION;
DIUREIDO-ACETATE

DrugBank:

DB04380

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).