Chemical Components in the PDB

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8CH : Summary

Code

8CH

One-letter code

X

Molecule name

methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
OpenEye OEToolkits 2.0.7 methyl (2~{S},3~{R})-3-methyl-1-methylsulfonyl-piperidine-2-carboxylate

Formula

C9 H17 N O4 S

Formal charge

0

Molecular weight

235.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CCCN(C1C(=O)OC)S(=O)(C)=O
SMILES CACTVS 3.385 COC(=O)[CH]1[CH](C)CCCN1[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CCCN(C1C(=O)OC)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1[C@H](C)CCCN1[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CCCN([C@@H]1C(=O)OC)S(=O)(=O)C

IUPAC InChI

InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1

IUPAC InChI key

HLMYNIFJGFTOOM-SFYZADRCSA-N
8CH

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

2021-09-14

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned