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Summary Geometry Related PDB entries

A1L4A

Summary

Name:	2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one
Formula:	C23 H22 N2 O5
Formal charge:	0
Formula weight:	406.431 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(4-methoxyphenyl)-1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-indazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H22N2O5/c1-13-16(22(28)21-18(26)5-4-6-19(21)27)11-12-17-20(13)23(29)25(24(17)2)14-7-9-15(30-3)10-8-14/h7-12,26H,4-6H2,1-3H3
InChIKey	InChI	1.06	BLFYOOFXNSCKPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	COc1ccc(cc1)N2N(C)c3ccc(c(C)c3C2=O)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(N2C)c3ccc(cc3)OC)C(=O)C4=C(CCCC4=O)O

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