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Summary Geometry Related PDB entries

A1IPH

Summary

Name:	(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Formula:	C30 H24 N4 O8
Formal charge:	0
Formula weight:	568.534 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
InChIKey	InChI	1.06	QJFSABGVXDWMIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6
SMILES	CACTVS	3.385	CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C

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PDB entries from 2026-01-21

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