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Summary Geometry Related PDB entries

VEM

Summary

Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C23 H31 N3 O3
Formal charge:	0
Formula weight:	397.511 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
InChI	InChI	1.03	InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1
InChIKey	InChI	1.03	VGALAKWGAVFSCK-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N([C@@H](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES	CACTVS	3.385	CCC(=O)N([CH](C(=O)NCCOC)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)NCCOC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCOC

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