Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AMT : Summary

Code

A1AMT

One-letter code

X

Molecule name

7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-9~{H}-purin-6-amine

Formula

C18 H21 N5 O2 S

Formal charge

0

Molecular weight

371.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]cnc21)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c([nH]cn4)ncn3

IUPAC InChI

InChI=1S/C18H21N5O2S/c1-11(2)15(23-18-16-17(20-9-19-16)21-10-22-18)13-6-5-12-4-3-7-26(24,25)14(12)8-13/h5-6,8-11,15H,3-4,7H2,1-2H3,(H2,19,20,21,22,23)/t15-/m0/s1

IUPAC InChI key

AFWXUUKRKMPOIZ-HNNXBMFYSA-N
A1AMT

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned