BioLiP

PDB

BioLiP

PDB CCD ID:

EAR

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O3

InChI:

InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3

InChIKey:

RLGJDVZNHWILQI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
OpenEye OEToolkits 2.0.7	CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl

Name:

ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate

ChEMBL:

CHEMBL4529959

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).