Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5VA : Summary

Code

5VA

One-letter code

X

Molecule name

~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine

Formula

C12 H13 N S

Formal charge

0

Molecular weight

203.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1cccc(c1)c2cscc2
SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2ccsc2
Canonical SMILES CACTVS 3.385 CNCc1cccc(c1)c2cscc2
Canonical SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2ccsc2

IUPAC InChI

InChI=1S/C12H13NS/c1-13-8-10-3-2-4-11(7-10)12-5-6-14-9-12/h2-7,9,13H,8H2,1H3

IUPAC InChI key

SNXSVYZFYWVLHK-UHFFFAOYSA-N
5VA

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-07

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned