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Summary Geometry Related PDB entries

D57

Summary

Name:	dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
Formula:	C22 H22 N2 O6
Formal charge:	0
Formula weight:	410.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate
OpenEye OEToolkits	2.0.6	dimethyl 4,6-bis(oxidanyl)-2-[2-[1-(phenylmethyl)imidazol-2-yl]ethyl]benzene-1,3-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=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
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)C(=O)OC)O)O

223532

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