Chemical Components in the PDB

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SB3 : Summary

Code

SB3

One-letter code

X

Molecule name

1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
OpenEye OEToolkits 1.5.0 1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

Formula

C28 H35 N O4

Formal charge

0

Molecular weight

449.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3
SMILES CACTVS 3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3
Canonical SMILES CACTVS 3.341 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3

IUPAC InChI

InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1

IUPAC InChI key

WQTIHJORCCUQBO-BJKOFHAPSA-N
SB3

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned