D57

dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate

Created:	2017-10-18
Last modified:	2018-04-18

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2 entries where D57 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of D57

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Chemical Component Summary
Name	dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
Systematic Name (OpenEye OEToolkits)	dimethyl 4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzene-1,3-dicarboxylate
Formula	C₂₂ H₂₂ N₂ O₆
Molecular Weight	410.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O
Canonical SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O
InChI	InChI	1.03	InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3
InChIKey	InChI	1.03	RQHNBYGWOOLLIS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132992912
ChEMBL	CHEMBL4098757

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.