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EF9 : Summary

Code

EF9

One-letter code

X

Molecule name

(3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid

Formula

C10 H17 N O3 S

Formal charge

0

Molecular weight

231.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(CS)C(=O)N1CCCC(C1)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(=O)O

IUPAC InChI

InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1

IUPAC InChI key

DZPFHBBJBWEEDM-SFYZADRCSA-N
EF9

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-17

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned