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Summary Geometry Related PDB entries

I14

Summary

Name:	N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
Formula:	C20 H21 N5 O2
Formal charge:	0
Formula weight:	363.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[2-[4-azanyl-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3
InChI	InChI	1.03	InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKey	InChI	1.03	JQKPZHMYPLLZEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13
SMILES	CACTVS	3.385	COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C

222415

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