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RB7 : Summary

Code

RB7

One-letter code

X

Molecule name

N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
OpenEye OEToolkits 2.0.6 ~{N}-[(4-bromanyl-3-methyl-phenyl)methyl]-2-methylsulfonyl-ethanamine

Formula

C11 H16 Br N O2 S

Formal charge

0

Molecular weight

306.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
SMILES CACTVS 3.385 Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1Br)CNCCS(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1Br)CNCCS(=O)(=O)C

IUPAC InChI

InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3

IUPAC InChI key

ODRAFWBQWMPBEH-UHFFFAOYSA-N
RB7

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned