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Summary Geometry Related PDB entries

QKF

Summary

Name:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
Formula:	C21 H22 N4 O5 S
Formal charge:	0
Formula weight:	442.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3
InChIKey	InChI	1.06	PGCOYJGVAHWCFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
SMILES	CACTVS	3.385	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4

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