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Summary Geometry Related PDB entries

UHV

Summary

Name:	N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C25 H30 N4 O4
Formal charge:	0
Formula weight:	450.53 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-(5-~{tert}-butyl-1,2-oxazol-3-yl)-~{N}-[(1~{R})-2-[(4-methoxy-2-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1c(cc(cc1)OC)C)C(=O)C(c2cccnc2)N(c3noc(c3)C(C)(C)C)C(=O)CC
InChI	InChI	1.03	InChI=1S/C25H30N4O4/c1-7-22(30)29(21-14-20(33-28-21)25(3,4)5)23(17-9-8-12-26-15-17)24(31)27-19-11-10-18(32-6)13-16(19)2/h8-15,23H,7H2,1-6H3,(H,27,31)/t23-/m1/s1
InChIKey	InChI	1.03	UCJCNZJAAQBBMU-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3cc(on3)C(C)(C)C
SMILES	CACTVS	3.385	CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3cc(on3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cc(on1)C(C)(C)C)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(c1cc(on1)C(C)(C)C)C(c2cccnc2)C(=O)Nc3ccc(cc3C)OC

218500

PDB entries from 2024-04-17

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