Chemical Components in the PDB

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A1AML : Summary

Code

A1AML

One-letter code

X

Molecule name

6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[4,4-bis(oxidanylidene)-2,3-dihydro-1,4$l^{6}-benzoxathiin-6-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C18 H20 N4 O3 S

Formal charge

0

Molecular weight

372.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C18H20N4O3S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)26(23,24)8-7-25-14/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1

IUPAC InChI key

CZXKHZZOXXFNSF-INIZCTEOSA-N
A1AML

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-11

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned