Chemical Components in the PDB

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06P : Summary

Code

06P

One-letter code

X

Molecule name

D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidine-2-carboxamide

Formula

C21 H27 N4 O2

Formal charge

1

Molecular weight

367.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 C[n+]1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
SMILES OpenEye OEToolkits 1.7.0 C[n+]1ccc(cc1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
Canonical SMILES CACTVS 3.370 C[n+]1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N

IUPAC InChI

InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1

IUPAC InChI key

XPNLMZJVXKGMFM-MOPGFXCFSA-O
06P

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-18

Last modified at

2012-02-24

Status

Released

Obsoleted

Not Assigned