BioLiP

PDB

BioLiP

PDB CCD ID:

W3O

Number of entries in BioLiP:

Chemical formula:

C15 H27 N2 O2 Si

InChI:

InChI=1S/C15H26N2O2Si/c1-15(2,3)20(4,5)19-11-7-10-17-9-6-8-13(12-17)14(16)18/h6,8-9,12H,7,10-11H2,1-5H3,(H-,16,18)/p+1

InChIKey:

IGAWBMMYKICDLH-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c1
OpenEye OEToolkits 2.0.7	CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(=O)N
CACTVS 3.385	CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(N)=O

Name:

1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide

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).