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Summary Geometry Related PDB entries

WQL

Summary

Name:	(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
Formula:	C18 H22 N2 O4
Formal charge:	0
Formula weight:	330.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
OpenEye OEToolkits	2.0.7	(5~{S})-1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C1(CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O
InChI	InChI	1.06	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	InChI	1.06	UHJJEIBRDLPXDT-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN2C(=O)NC(=O)[C@](CC=C)(C(C)C)C2=O)cc1
SMILES	CACTVS	3.385	COc1ccc(CN2C(=O)NC(=O)[C](CC=C)(C(C)C)C2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@]1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1(C(=O)NC(=O)N(C1=O)Cc2ccc(cc2)OC)CC=C

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