Chemical Components in the PDB

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T9O : Summary

Code

T9O

One-letter code

X

Molecule name

(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Formula

C15 H25 N O2 S

Formal charge

0

Molecular weight

283.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
SMILES OpenEye OEToolkits 2.0.7 CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O
Canonical SMILES CACTVS 3.385 CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O

IUPAC InChI

InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1

IUPAC InChI key

HITMLPXCKXYULH-XLMABRIASA-N
T9O

wwPDB Information

Atom count

44 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-20

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned