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Summary Geometry Related PDB entries

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Summary

Name:	4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
Formula:	C18 H20 N2 O2
Formal charge:	0
Formula weight:	296.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
OpenEye OEToolkits	1.9.2	4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(c3)C
InChI	InChI	1.03	InChI=1S/C18H20N2O2/c1-11-10-20(13-6-4-12(5-7-13)17(19)22)14-8-18(2,3)9-15(21)16(11)14/h4-7,10H,8-9H2,1-3H3,(H2,19,22)
InChIKey	InChI	1.03	WCNWRBAQSUPKHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(cc3)C(N)=O
SMILES	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(cc3)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(cc3)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(cc3)C(=O)N

222415

数据于2024-07-10公开中

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