Chemical Components in the PDB

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P9E : Summary

Code

P9E

One-letter code

X

Molecule name

2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide

Formula

C7 H6 N2 O3 S2

Formal charge

0

Molecular weight

230.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2OC(=S)Nc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N)NC(=S)O2
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2OC(=S)Nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N)NC(=S)O2

IUPAC InChI

InChI=1S/C7H6N2O3S2/c8-14(10,11)4-1-2-6-5(3-4)9-7(13)12-6/h1-3H,(H,9,13)(H2,8,10,11)

IUPAC InChI key

SCMGHROIQYCXRC-UHFFFAOYSA-N
P9E

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-18

Last modified at

2020-06-26

Status

Released

Obsoleted

Not Assigned