BioLiP

PDB

BioLiP

PDB CCD ID:

NQX

Number of entries in BioLiP:

Chemical formula:

C23 H28 N4 O5

InChI:

InChI=1S/C23H28N4O5/c1-11-10-12(2)25-22(24-11)27-21(31)18-13(3)14(8-9-15(18)26(4)23(27)32)20(30)19-16(28)6-5-7-17(19)29/h8-10,16-17,19-20,28-30H,5-7H2,1-4H3/t16-,17-,20+/m1/s1

InChIKey:

MLZUNIVRBBBYRG-HLIPFELVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C(=O)c2c(C)c(ccc12)[C@H](O)C3[C@H](O)CCC[C@H]3O)c4nc(C)cc(C)n4
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)C(C4C(CCCC4O)O)O)C)C
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)[C@@H](C4[C@@H](CCC[C@H]4O)O)O)C)C
CACTVS 3.385	CN1C(=O)N(C(=O)c2c(C)c(ccc12)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4

Name:

6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione

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).