BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0W

Number of entries in BioLiP:

Chemical formula:

C16 H16 F N3 O4

InChI:

InChI=1S/C16H16FN3O4/c1-9-19-12(7-4-10-2-5-11(17)6-3-10)15(23)14(20-9)16(24)18-8-13(21)22/h2-3,5-6,23H,4,7-8H2,1H3,(H,18,24)(H,21,22)

InChIKey:

OCRDRHRUSCHDBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(c(c(n1)C(=O)NCC(=O)O)O)CCc2ccc(cc2)F
CACTVS 3.385	Cc1nc(CCc2ccc(F)cc2)c(O)c(n1)C(=O)NCC(O)=O

Name:

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

ChEMBL:

CHEMBL5591697

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).