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Summary Geometry Related PDB entries

5MO

Summary

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
InChI	InChI	1.03	InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
InChIKey	InChI	1.03	WRSHTQDXMYHGIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5
SMILES	OpenEye OEToolkits	2.0.4	Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5

225946

数据于2024-10-09公开中

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