Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1SI : Summary

Code

1SI

One-letter code

X

Molecule name

3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

Formula

C17 H12 F N3 O2 S

Formal charge

0

Molecular weight

341.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(o2)C=NNC(=O)c3cccc(c3)F
Canonical SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ccccn3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)Sc2ccc(o2)/C=N/NC(=O)c3cccc(c3)F

IUPAC InChI

InChI=1S/C17H12FN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+

IUPAC InChI key

VDKNIVFIPSLUFD-RGVLZGJSSA-N
1SI

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-06

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned