BioLiP

PDB

BioLiP

PDB CCD ID:

O53

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O

InChI:

InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

InChIKey:

UWKUUJNROWNYPA-AWEZNQCLSA-N

SMILES:

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

Name:

(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

ZINC:

ZINC000025969197

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).