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Summary Geometry Related PDB entries

A1H7Z

Summary

Name:	7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
Formula:	C25 H27 N3 O3
Formal charge:	0
Formula weight:	417.5 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H27N3O3/c1-16-6-7-18(14-28-10-4-3-5-11-28)12-20(16)25-24(17(2)31-27-25)19-8-9-21-22(13-19)30-15-23(29)26-21/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,29)
InChIKey	InChI	1.06	GCVYFXYBQCKHCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c2cc(CN3CCCCC3)ccc2C)c1c4ccc5NC(=O)COc5c4
SMILES	CACTVS	3.385	Cc1onc(c2cc(CN3CCCCC3)ccc2C)c1c4ccc5NC(=O)COc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O)N4)CN5CCCCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O)N4)CN5CCCCC5

227344

건을2024-11-13부터공개중

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