BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0X

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4

InChI:

InChI=1S/C21H19N3O4/c1-13-20(27)19(21(28)22-12-18(25)26)24-17(23-13)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,27H,11-12H2,1H3,(H,22,28)(H,25,26)

InChIKey:

RNJLQAHYMHEWME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(nc(n1)Cc2ccc(cc2)c3ccccc3)C(=O)NCC(=O)O)O
CACTVS 3.385	Cc1nc(Cc2ccc(cc2)c3ccccc3)nc(C(=O)NCC(O)=O)c1O

Name:

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

ChEMBL:

CHEMBL5589856

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).