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Summary Geometry Related PDB entries

A1EKN

Summary

Name:	1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone
Formula:	C22 H21 N3 O3
Formal charge:	0
Formula weight:	375.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H21N3O3/c1-15(26)20-12-17(19-6-4-5-8-25(19)20)16-10-21(27-2)18(22(11-16)28-3)13-24-9-7-23-14-24/h4-12,14H,13H2,1-3H3
InChIKey	InChI	1.06	ZUOBPPUDVSOXEH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1cccc2)c3cc(c(c(c3)OC)Cn4ccnc4)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1cccc2)c3cc(c(c(c3)OC)Cn4ccnc4)OC

255900

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