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Summary Geometry Related PDB entries

5MQ

Summary

Name:	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:	C27 H29 N3 O2
Formal charge:	0
Formula weight:	427.538 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
OpenEye OEToolkits	2.0.4	~{N}-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C
InChI	InChI	1.03	InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31)
InChIKey	InChI	1.03	FHTKUBTUJFUAAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cccc5CCOc45
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cccc5CCOc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cccc5c4OCC5
SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cccc5c4OCC5

225946

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