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Summary Geometry Related PDB entries

VEV

Summary

Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C21 H27 N3 O2
Formal charge:	0
Formula weight:	353.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(methylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)(C)C)C(CC)=O
InChI	InChI	1.03	InChI=1S/C21H27N3O2/c1-6-18(25)24(17-11-9-16(10-12-17)21(2,3)4)19(20(26)22-5)15-8-7-13-23-14-15/h7-14,19H,6H2,1-5H3,(H,22,26)/t19-/m1/s1
InChIKey	InChI	1.03	ZEONMUILSPVEHQ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N([C@@H](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES	CACTVS	3.385	CCC(=O)N([CH](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC

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