Chemical Components in the PDB

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WO1 : Summary

Code

WO1

One-letter code

X

Molecule name

(3R)-1-methylpiperidin-3-yl furan-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-methylpiperidin-3-yl furan-2-carboxylate
OpenEye OEToolkits 2.0.7 [(3~{R})-1-methylpiperidin-3-yl] furan-2-carboxylate

Formula

C11 H15 N O3

Formal charge

0

Molecular weight

209.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(C(=O)OC1CCCN(C)C1)oc2
SMILES CACTVS 3.385 CN1CCC[CH](C1)OC(=O)c2occc2
SMILES OpenEye OEToolkits 2.0.7 CN1CCCC(C1)OC(=O)c2ccco2
Canonical SMILES CACTVS 3.385 CN1CCC[C@H](C1)OC(=O)c2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC[C@H](C1)OC(=O)c2ccco2

IUPAC InChI

InChI=1S/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m1/s1

IUPAC InChI key

KTNFUDPJGVBBNF-SECBINFHSA-N
WO1

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned