BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0U

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O4

InChI:

InChI=1S/C9H11N3O4/c1-4-8(15)7(12-5(2)11-4)9(16)10-3-6(13)14/h15H,3H2,1-2H3,(H,10,16)(H,13,14)

InChIKey:

HXKWBCRFXFVMTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(C)c(O)c(n1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(c(nc(n1)C)C(=O)NCC(=O)O)O

Name:

2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid

ChEMBL:

CHEMBL5595398

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).