Chemical Components in the PDB

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LC8 : Summary

Code

LC8

One-letter code

X

Molecule name

4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide

Formula

C11 H11 N3 O5 S

Formal charge

0

Molecular weight

297.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NCc2occc2)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NCc2occc2)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N

IUPAC InChI

InChI=1S/C11H11N3O5S/c12-20(17,18)9-3-4-10(11(6-9)14(15)16)13-7-8-2-1-5-19-8/h1-6,13H,7H2,(H2,12,17,18)

IUPAC InChI key

NJOZGYRHKPIPKC-UHFFFAOYSA-N
LC8

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned