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Summary Geometry Related PDB entries

A1AKS

Summary

Name:	(2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
Formula:	C16 H14 N4 O4
Formal charge:	0
Formula weight:	326.307 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C16H14N4O4/c21-16(22)13(9-1-2-11-12(7-9)24-6-5-23-11)20-15-10-3-4-17-14(10)18-8-19-15/h1-4,7-8,13H,5-6H2,(H,21,22)(H2,17,18,19,20)
InChIKey	InChI	1.06	FHHVXLFEHODNRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	OC(=O)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1[C@@H](C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2

221371

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