BioLiP

PDB

BioLiP

PDB CCD ID:

CRL

Number of entries in BioLiP:

Chemical formula:

C17 H30 N4 O5 S Si

InChI:

InChI=1S/C17H30N4O5SSi/c1-28(2,3)12-14(19-16(23)21-6-8-26-9-7-21)15(22)20-17(13-18)4-10-27(24,25)11-5-17/h14H,4-12H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1

InChIKey:

VASVHRZIUGJLOH-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[Si](C)(C)C[CH](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
OpenEye OEToolkits 1.5.0	C[Si](C)(C)C[C@@H](C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2
CACTVS 3.341	C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC2(CC[S](=O)(=O)CC2)C#N
OpenEye OEToolkits 1.5.0	C[Si](C)(C)CC(C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CCOCC2
ACDLabs 10.04	O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N1CCOCC1)C[Si](C)(C)C)CC2

Name:

N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE

ZINC:

ZINC000196111603

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).