Chemical Components in the PDB

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A1AKS : Summary

Code

A1AKS

One-letter code

X

Molecule name

(2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid

Systematic names

ProgramVersionName
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

Formula

C16 H14 N4 O4

Formal charge

0

Molecular weight

326.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCOc2c1
SMILES CACTVS 3.385 OC(=O)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1[C@@H](C(=O)O)Nc3c4cc[nH]c4ncn3)OCCO2

IUPAC InChI

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)

IUPAC InChI key

FHHVXLFEHODNRQ-UHFFFAOYSA-N
A1AKS

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-04

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned