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Summary Geometry Related PDB entries

XHO

Summary

Name:	(R)-ranolazine
Synonyms:	N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
Formula:	C24 H33 N3 O4
Formal charge:	0
Formula weight:	427.537 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
OpenEye OEToolkits	2.0.7	~{N}-(2,6-dimethylphenyl)-2-[4-[(2~{R})-3-(2-methoxyphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1OC
InChI	InChI	1.06	InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKey	InChI	1.06	XKLMZUWKNUAPSZ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1OC[C@H](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C
SMILES	CACTVS	3.385	COc1ccccc1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H](COc3ccccc3OC)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3OC)O)C

222415

數據於2024-07-10公開中

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