Chemical Components in the PDB

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A1AN5 : Summary

Code

A1AN5

One-letter code

X

Molecule name

7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-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]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-amine

Formula

C19 H23 N3 O4 S

Formal charge

0

Molecular weight

389.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2OCCOc21)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4

IUPAC InChI

InChI=1S/C19H23N3O4S/c1-12(2)16(22-18-17-19(21-11-20-18)26-8-7-25-17)14-6-5-13-4-3-9-27(23,24)15(13)10-14/h5-6,10-12,16H,3-4,7-9H2,1-2H3,(H,20,21,22)/t16-/m0/s1

IUPAC InChI key

PIXRXRGTMYVVJI-INIZCTEOSA-N
A1AN5

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-18

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned