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Summary Geometry Related PDB entries

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Summary

Name:	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
Formula:	C27 H32 N4 O2
Formal charge:	0
Formula weight:	444.569 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(6-propan-2-ylpyridin-3-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3
InChI	InChI	1.03	InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1
InChIKey	InChI	1.03	HPKVUDPRFZVZGF-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
SMILES	CACTVS	3.385	CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C

218500

PDB entries from 2024-04-17

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