MGK

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

Created:	2011-04-19
Last modified:	2021-03-01

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1 entries where MGK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	11

2D diagram of MGK

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Chemical Component Summary
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 Name (OpenEye OEToolkits)	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
Molecular Weight	402.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	OLFNGPVNZBLJOR-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3235414
PubChem	71297169
ChEMBL	CHEMBL3235414

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.