Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LOT : Summary

Code

LOT

One-letter code

X

Molecule name

6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide

Formula

C9 H9 N3 O4 S

Formal charge

0

Molecular weight

255.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1S(=O)(=O)N)N2C(=O)CCC2=O
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(nc1)N2C(=O)CCC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1S(=O)(=O)N)N2C(=O)CCC2=O

IUPAC InChI

InChI=1S/C9H9N3O4S/c10-17(15,16)6-1-2-7(11-5-6)12-8(13)3-4-9(12)14/h1-2,5H,3-4H2,(H2,10,15,16)

IUPAC InChI key

LBSDOHDMKVMJLR-UHFFFAOYSA-N
LOT

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-30

Last modified at

2019-09-27

Status

Released

Obsoleted

Not Assigned