BioLiP

PDB

BioLiP

PDB CCD ID:

GN5

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O

InChI:

InChI=1S/C17H19N3O/c1-17(2,3)12-8-6-11(7-9-12)14-19-15-13(16(21)20-14)5-4-10-18-15/h4-10,14H,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1

InChIKey:

CFBOGZARBYDHCN-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2
OpenEye OEToolkits 1.7.6	CC(C)(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2
OpenEye OEToolkits 1.7.6	CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2
CACTVS 3.385	CC(C)(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2

Name:

2-(4-TERT-BUTYLPHENYL)-1H,2H,3H,4H-PYRIDO(2,3-D)PYRIMIDIN-4-ONE

ZINC:

ZINC000263620306

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).