Chemical Components in the PDB

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MGH : Summary

Code

MGH

One-letter code

X

Molecule name

methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate
OpenEye OEToolkits 1.7.0 2-[[2-[[(2R)-3-(1H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(3-phenylpropanoyl)amino]ethanoic acid

Formula

C20 H24 N4 O6

Formal charge

0

Molecular weight

416.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(C(=O)CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2ncnc2
SMILES CACTVS 3.370 COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 COC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2
Canonical SMILES CACTVS 3.370 COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2

IUPAC InChI

InChI=1S/C20H24N4O6/c1-30-20(29)16(9-15-10-21-13-22-15)23-17(25)11-24(12-19(27)28)18(26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t16-/m1/s1

IUPAC InChI key

FTBNIEVYMZAOPN-MRXNPFEDSA-N
MGH

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned