Chemical Components in the PDB

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OWA : Summary

Code

OWA

One-letter code

X

Molecule name

methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
OpenEye OEToolkits 2.0.7 methyl 2-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]ethanoate

Formula

C8 H13 N O3

Formal charge

0

Molecular weight

171.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N(C)CC(CC(OC)=O)C1)=O
SMILES CACTVS 3.385 COC(=O)C[CH]1CN(C)C(=O)C1
SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC1=O)CC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C[C@@H]1CN(C)C(=O)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](CC1=O)CC(=O)OC

IUPAC InChI

InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1

IUPAC InChI key

CYBLSPQZUAXOJS-ZCFIWIBFSA-N
OWA

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-11

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned