Chemical Components in the PDB

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861 : Summary

Code

861

One-letter code

X

Molecule name

3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
OpenEye OEToolkits 1.7.6 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Formula

C25 H33 N O7 S

Formal charge

0

Molecular weight

491.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)CCCC2)Cc3ccccc3
SMILES CACTVS 3.370 COc1cc(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1OC)OC)CCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.370 COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1

IUPAC InChI key

WUVVOAPMLQTLBJ-NRFANRHFSA-N
861

wwPDB Information

Atom count

67 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-19

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned