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Summary Geometry Related PDB entries

N2U

Summary

Name:	O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate
Formula:	C24 H30 N2 O6
Formal charge:	0
Formula weight:	442.505 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-2,5-dihydro-1~{H}-pyridine-2,3,6-tricarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H30N2O6/c1-7-31-20(27)16-12-13-24(22(29)30-6,25-19(16)21(28)32-23(2,3)4)18-14-15-10-8-9-11-17(15)26(18)5/h8-12,14,19,25H,7,13H2,1-6H3/t19-,24+/m0/s1
InChIKey	InChI	1.06	KITXNGADRUMEPM-YADARESESA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C1=CC[C@](N[C@@H]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
SMILES	CACTVS	3.385	CCOC(=O)C1=CC[C](N[CH]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)C1=CC[C@@](N[C@@H]1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C1=CCC(NC1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC

227344

건을2024-11-13부터공개중

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