Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PYL : Summary

Code

PYL

One-letter code

O

Molecule name

PYRROLYSINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic acid

Formula

C12 H21 N3 O3

Formal charge

0

Molecular weight

255.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCC(C(=O)O)N)C1N=CCC1C
SMILES CACTVS 3.385 C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1CC=NC1C(=O)NCCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

IUPAC InChI key

ZFOMKMMPBOQKMC-KXUCPTDWSA-N
PYL

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2014-07-17

Status

Released

Obsoleted

Not Assigned