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Summary Geometry Related PDB entries

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Summary

Name:	2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione
Formula:	C24 H21 N O5 S
Formal charge:	0
Formula weight:	435.492 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21NO5S/c1-14-5-7-15(8-6-14)20(28)12-25-17-11-16(9-10-21(17)31-13-22(25)29)24(30)23-18(26)3-2-4-19(23)27/h5-11,30H,2-4,12-13H2,1H3
InChIKey	InChI	1.06	HDRZEYNYUNDCGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)C(=O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O

257629

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