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Summary Geometry Related PDB entries

VEY

Summary

Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C22 H29 N3 O2
Formal charge:	0
Formula weight:	367.485 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O
InChI	InChI	1.03	InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1
InChIKey	InChI	1.03	YWMXVWPDEYVMJP-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
SMILES	CACTVS	3.385	CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCC

227111

数据于2024-11-06公开中

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