BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0V

Number of entries in BioLiP:

Chemical formula:

C15 H14 F N3 O4

InChI:

InChI=1S/C15H14FN3O4/c1-8-18-11(6-9-2-4-10(16)5-3-9)14(22)13(19-8)15(23)17-7-12(20)21/h2-5,22H,6-7H2,1H3,(H,17,23)(H,20,21)

InChIKey:

MNJZVYOQKXSJCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(Cc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)Cc2ccc(cc2)F

Name:

2-[[6-[(4-fluorophenyl)methyl]-2-methyl-5-oxidanyl-pyrimidin-4-yl]carbonylamino]ethanoic acid

ChEMBL:

CHEMBL5590581

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).