Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5PM : Summary

Code

5PM

One-letter code

X

Molecule name

4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}

Synonyms

1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether

Systematic names

ProgramVersionName
ACDLabs 10.04 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}
OpenEye OEToolkits 1.5.0 1-pyridin-2-yl-N-[4-[4-(pyridin-2-ylmethylideneamino)phenyl]sulfanylphenyl]methanimine

Formula

C24 H18 N4 S

Formal charge

0

Molecular weight

394.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=C\c4ncccc4
SMILES CACTVS 3.341 S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)C=Nc2ccc(cc2)Sc3ccc(cc3)N=Cc4ccccn4
Canonical SMILES CACTVS 3.341 S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)\C=N\c2ccc(cc2)Sc3ccc(cc3)/N=C/c4ccccn4

IUPAC InChI

InChI=1S/C24H18N4S/c1-3-15-25-21(5-1)17-27-19-7-11-23(12-8-19)29-24-13-9-20(10-14-24)28-18-22-6-2-4-16-26-22/h1-18H/b27-17+,28-18+

IUPAC InChI key

KHOHHSYBCGDFBZ-XUIWWLCJSA-N
5PM

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned