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Summary Geometry Related PDB entries

VEG

Summary

Name:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Formula:	C25 H33 N3 O4
Formal charge:	0
Formula weight:	439.547 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
OpenEye OEToolkits	2.0.7	ethyl 3-[[(2~{R})-2-[(4-~{tert}-butylphenyl)-propanoyl-amino]-2-pyridin-3-yl-ethanoyl]amino]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChI	InChI	1.03	InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
InChIKey	InChI	1.03	XNMCYXJNJDNZGB-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
SMILES	CACTVS	3.385	CCOC(=O)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)NCCC(=O)OCC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCC(=O)OCC

218853

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