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Summary Geometry Related PDB entries

M2X

Summary

Name:	(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C15 H16 Br N3 O2
Formal charge:	0
Formula weight:	350.21 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-azanyl-2-(5-bromanyl-2-methoxy-phenyl)-~{N}-(4-methylpyridin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1C)C(N)c1cc(Br)ccc1OC
InChI	InChI	1.06	InChI=1S/C15H16BrN3O2/c1-9-5-6-18-8-12(9)19-15(20)14(17)11-7-10(16)3-4-13(11)21-2/h3-8,14H,17H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKey	InChI	1.06	YBRJTZIFZNLYKE-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C
SMILES	CACTVS	3.385	COc1ccc(Br)cc1[CH](N)C(=O)Nc2cnccc2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)[C@@H](c2cc(ccc2OC)Br)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N

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