Chemical Components in the PDB

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SX6 : Summary

Code

SX6

One-letter code

X

Molecule name

N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
OpenEye OEToolkits 1.5.0 N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]carbonyl-phenyl]-4-morpholin-4-yl-4-oxo-butanamide

Formula

C22 H30 Br N3 O4

Formal charge

0

Molecular weight

480.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2
SMILES CACTVS 3.341 C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.5.0 CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C
Canonical SMILES CACTVS 3.341 C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C

IUPAC InChI

InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

IUPAC InChI key

DELARNBPJXTDBD-IYBDPMFKSA-N
SX6

wwPDB Information

Atom count

60 (30 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