Chemical Components in the PDB

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Q95 : Summary

Code

Q95

One-letter code

X

Molecule name

[2-(2-methylphenyl)sulfanylphenyl]methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-(2-methylphenyl)sulfanylphenyl]methanamine

Formula

C14 H15 N S

Formal charge

0

Molecular weight

229.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1Sc2ccccc2CN
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1Sc2ccccc2CN
Canonical SMILES CACTVS 3.385 Cc1ccccc1Sc2ccccc2CN
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1Sc2ccccc2CN

IUPAC InChI

InChI=1S/C14H15NS/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15/h2-9H,10,15H2,1H3

IUPAC InChI key

CGBSXMIZWLICSP-UHFFFAOYSA-N
Q95

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-27

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned