Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

33H : Summary

Code

33H

One-letter code

X

Molecule name

3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.9.2 3-[(2R,5R)-5-cyclohexyl-3-oxidanylidene-2-[(2R)-2-oxidanylpropyl]morpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

Formula

C24 H33 N O5 S

Formal charge

0

Molecular weight

447.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C
SMILES CACTVS 3.385 C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
SMILES OpenEye OEToolkits 1.9.2 CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O

IUPAC InChI

InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1

IUPAC InChI key

HBHITDKHOXLFLK-UIAACRFSSA-N
33H

wwPDB Information

Atom count

64 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-09

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned