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XPL : Summary

Code

XPL

One-letter code

O

Molecule name

N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-6-[[(2R,3R,5R)-5-azanyl-3-methyl-pyrrolidin-2-yl]carbonylamino]hexanoic acid

Formula

C12 H24 N4 O3

Formal charge

0

Molecular weight

272.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCCC(C(=O)O)N)C1NC(N)CC1C
SMILES CACTVS 3.385 C[CH]1C[CH](N)N[CH]1C(=O)NCCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1CC(NC1C(=O)NCCCCC(C(=O)O)N)N
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H](N)N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C[C@@H](N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N)N

IUPAC InChI

InChI=1S/C12H24N4O3/c1-7-6-9(14)16-10(7)11(17)15-5-3-2-4-8(13)12(18)19/h7-10,16H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t7-,8+,9-,10-/m1/s1

IUPAC InChI key

BUXWWMHLAXRADI-UTINFBMNSA-N
XPL

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PYL

Defined at

2014-07-30

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned