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SX3 : Summary

Code

SX3

One-letter code

X

Molecule name

4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

Systematic names

ProgramVersionName
ACDLabs 10.04 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
OpenEye OEToolkits 1.5.0 (2-amino-5-bromo-phenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

Formula

C14 H19 Br N2 O

Formal charge

0

Molecular weight

311.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
SMILES CACTVS 3.341 C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
SMILES OpenEye OEToolkits 1.5.0 CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C
Canonical SMILES CACTVS 3.341 C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C

IUPAC InChI

InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

IUPAC InChI key

IUPOWBZLJSPZFT-AOOOYVTPSA-N
SX3

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned