Chemical Components in the PDB

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Y0M : Summary

Code

Y0M

One-letter code

X

Molecule name

8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
OpenEye OEToolkits 2.0.7 8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride

Formula

C14 H13 F N2 O7 S2

Formal charge

0

Molecular weight

404.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
SMILES CACTVS 3.385 COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F
Canonical SMILES CACTVS 3.385 COc1ncccc1N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1c(cccn1)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F

IUPAC InChI

InChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3

IUPAC InChI key

WCROSRZUKBYAQZ-UHFFFAOYSA-N
Y0M

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-20

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned