Chemical Components in the PDB

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3BY : Summary

Code

3BY

One-letter code

P

Molecule name

1-methyl-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-L-proline
OpenEye OEToolkits 1.7.6 (2S)-1-methylpyrrolidine-2-carboxylic acid

Formula

C6 H11 N O2

Formal charge

0

Molecular weight

129.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCCN1C
SMILES CACTVS 3.385 CN1CCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN1CCCC1C(=O)O
Canonical SMILES CACTVS 3.385 CN1CCC[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCC[C@H]1C(=O)O

IUPAC InChI

InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

IUPAC InChI key

CWLQUGTUXBXTLF-YFKPBYRVSA-N
3BY

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2014-07-23

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned