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Summary Geometry Related PDB entries

2XI

Summary

Name:	(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide
Formula:	C24 H33 N3 O3
Formal charge:	0
Formula weight:	411.537 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H33N3O3/c1-16(28)22(30)27(19-12-10-18(11-13-19)23(2,3)4)20(17-9-8-14-25-15-17)21(29)26-24(5,6)7/h8-16,20,28H,1-7H3,(H,26,29)/t16-,20-/m1/s1
InChIKey	InChI	1.03	VNQJAMKKDIWKCG-OXQOHEQNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)C(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES	CACTVS	3.385	C[CH](O)C(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)O

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