BioLiP

PDB

BioLiP

PDB CCD ID:

WQL

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O4

InChI:

InChI=1S/C18H22N2O4/c1-5-10-18(12(2)3)15(21)19-17(23)20(16(18)22)11-13-6-8-14(24-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3,(H,19,21,23)/t18-/m0/s1

InChIKey:

UHJJEIBRDLPXDT-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C
OpenEye OEToolkits 2.0.7	CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C
CACTVS 3.385	COc1ccc(CN2C(=O)NC(=O)[C](CC=C)(C(C)C)C2=O)cc1
CACTVS 3.385	COc1ccc(CN2C(=O)NC(=O)[C@](CC=C)(C(C)C)C2=O)cc1
ACDLabs 12.01	CC(C)C1(CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O

Name:

(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

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).