BioLiP

PDB

BioLiP

PDB CCD ID:

NW9

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O6

InChI:

InChI=1S/C22H26N2O6/c1-12-14(20(27)19-16(25)6-3-7-17(19)26)8-9-15-18(12)21(28)24(22(29)23(15)2)11-13-5-4-10-30-13/h4-5,8-10,16-17,19-20,25-27H,3,6-7,11H2,1-2H3/t16-,17-,20+/m1/s1

InChIKey:

CYBBVYSDLXTTAV-HLIPFELVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccco3)C(C4C(CCCC4O)O)O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccco3)[C@@H](C4[C@@H](CCC[C@H]4O)O)O
CACTVS 3.385	CN1C(=O)N(Cc2occc2)C(=O)c3c(C)c(ccc13)[C@H](O)C4[C@H](O)CCC[C@H]4O
CACTVS 3.385	CN1C(=O)N(Cc2occc2)C(=O)c3c(C)c(ccc13)[CH](O)C4[CH](O)CCC[CH]4O

Name:

6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(furan-2-ylmethyl)-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).