Chemical Components in the PDB

pdbe.org/chem
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1VP : Summary

Code

1VP

One-letter code

X

Molecule name

N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-6-acetamido-2-[2-(2-phenylethanoylamino)ethanoylamino]hexanoic acid

Formula

C18 H25 N3 O5

Formal charge

0

Molecular weight

363.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(=O)NC(C(=O)O)CCCCNC(=O)C)Cc1ccccc1
SMILES CACTVS 3.385 CC(=O)NCCCC[CH](NC(=O)CNC(=O)Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCCCC(C(=O)O)NC(=O)CNC(=O)Cc1ccccc1
Canonical SMILES CACTVS 3.385 CC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc1ccccc1

IUPAC InChI

InChI=1S/C18H25N3O5/c1-13(22)19-10-6-5-9-15(18(25)26)21-17(24)12-20-16(23)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t15-/m0/s1

IUPAC InChI key

VCECDMBCQWWZKG-HNNXBMFYSA-N

Has sub-components

PAC , GLY , ALY
1VP

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-21

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned