Chemical Components in the PDB

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MB3 : Summary

Code

MB3

One-letter code

X

Molecule name

1-methylpyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methylpyrrolidin-2-one
OpenEye OEToolkits 1.7.0 1-methylpyrrolidin-2-one

Formula

C5 H9 N O

Formal charge

0

Molecular weight

99.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C)CCC1
SMILES CACTVS 3.370 CN1CCCC1=O
SMILES OpenEye OEToolkits 1.7.0 CN1CCCC1=O
Canonical SMILES CACTVS 3.370 CN1CCCC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCCC1=O

IUPAC InChI

InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

IUPAC InChI key

SECXISVLQFMRJM-UHFFFAOYSA-N
MB3

wwPDB Information

Atom count

16 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned