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Summary Geometry Related PDB entries

A1AJH

Summary

Name:	(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid
Formula:	C14 H16 N4 O3
Formal charge:	0
Formula weight:	288.302 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid
OpenEye OEToolkits	2.0.7	(2~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)azepane-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ncnc2[NH]ccc21)N1CCCCCC1C(=O)O
InChI	InChI	1.06	InChI=1S/C14H16N4O3/c19-13(11-9-5-6-15-12(9)17-8-16-11)18-7-3-1-2-4-10(18)14(20)21/h5-6,8,10H,1-4,7H2,(H,20,21)(H,15,16,17)
InChIKey	InChI	1.06	PXMHLYZQWQKBGK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCCCN1C(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCCC[C@H]3C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCCCC3C(=O)O

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