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Summary Geometry Related PDB entries

KIS

Summary

Name:	diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate)
Formula:	C26 H26 N4 O5
Formal charge:	0
Formula weight:	474.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate)
OpenEye OEToolkits	2.0.7	ethyl 1-[3-[3-(4-ethoxycarbonyl-5-methyl-imidazol-1-yl)phenoxy]phenyl]-5-methyl-imidazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)c1ncn(c1C)c1cccc(c1)Oc1cccc(c1)n1cnc(c1C)C(=O)OCC
InChI	InChI	1.03	InChI=1S/C26H26N4O5/c1-5-33-25(31)23-17(3)29(15-27-23)19-9-7-11-21(13-19)35-22-12-8-10-20(14-22)30-16-28-24(18(30)4)26(32)34-6-2/h7-16H,5-6H2,1-4H3
InChIKey	InChI	1.03	YVDZDIMTNKYKAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1ncn(c1C)c2cccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2
SMILES	CACTVS	3.385	CCOC(=O)c1ncn(c1C)c2cccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4cnc(c4C)C(=O)OCC)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4cnc(c4C)C(=O)OCC)C

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数据于2024-07-10公开中

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