Chemical Components in the PDB

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MGK : Summary

Code

MGK

One-letter code

X

Molecule name

methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate

Synonyms

((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1H-imidazol-4-yl)-propionic acid methyl ester

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate
OpenEye OEToolkits 1.7.2 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(3-phenylpropyl)amino]ethanoic acid

Formula

C20 H26 N4 O5

Formal charge

0

Molecular weight

402.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2
SMILES CACTVS 3.370 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
SMILES OpenEye OEToolkits 1.7.2 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCCc2ccccc2)CC(=O)O
Canonical SMILES CACTVS 3.370 COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O

IUPAC InChI

InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1

IUPAC InChI key

OLFNGPVNZBLJOR-KRWDZBQOSA-N
MGK

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned