BioLiP

PDB

BioLiP

PDB CCD ID:

NJX

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O5 Si

InChI:

InChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,26H,6,8-9,12H2,1-5H3

InChIKey:

YTIYFYIVVDHCTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C[Si](C)(C)C)C(=O)C3=C(CCCC3=O)O

Name:

1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)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).