Chemical Components in the PDB

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SA1 : Summary

Code

SA1

One-letter code

X

Molecule name

(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE

Synonyms

Salinosporamide A, bound form

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxohexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde
OpenEye OEToolkits 1.5.0 (3aR,6R,6aS)-6-[(S)-[(1S)-1-cyclohex-2-enyl]-hydroxy-methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

Formula

C15 H21 N O4

Formal charge

0

Molecular weight

279.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC3
SMILES CACTVS 3.341 C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]3CCCC=C3
SMILES OpenEye OEToolkits 1.5.0 CC12C(CCO1)C(=O)NC2(C=O)C(C3CCCC=C3)O
Canonical SMILES CACTVS 3.341 C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=C3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@@H](CCO1)C(=O)N[C@]2(C=O)[C@H]([C@H]3CCCC=C3)O

IUPAC InChI

InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1

IUPAC InChI key

YVABESCRHMBHJD-FUQNVFFISA-N
SA1

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-29

Last modified at

2023-05-22

Status

Released

Obsoleted

Not Assigned