Chemical Components in the PDB

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MGW : Summary

Code

MGW

One-letter code

X

Molecule name

methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-(carboxymethyl)-N-(2-phenylethyl)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]-phenethyl-amino]ethanoic acid

Formula

C19 H24 N4 O5

Formal charge

0

Molecular weight

388.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2
SMILES CACTVS 3.370 COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O
SMILES OpenEye OEToolkits 1.7.2 COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2)CC(=O)O
Canonical SMILES CACTVS 3.370 COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O

IUPAC InChI

InChI=1S/C19H24N4O5/c1-28-19(27)16(9-15-10-20-13-21-15)22-17(24)11-23(12-18(25)26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t16-/m0/s1

IUPAC InChI key

GGPUXIJTYUPCEL-INIZCTEOSA-N
MGW

wwPDB Information

Atom count

52 (28 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

2020-06-17

Status

Released

Obsoleted

Not Assigned