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Summary Geometry Related PDB entries

A1EXZ

Summary

Name:	7-(dimethylamino)-3-[4-[[7-[(4-sulfanylphenyl)amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one
Formula:	C28 H26 N6 O6 S2
Formal charge:	0
Formula weight:	606.673 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-(dimethylamino)-3-[4-[[7-[(4-sulfanylphenyl)amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H26N6O6S2/c1-32(2)19-6-3-17-15-21(28(36)39-23(17)16-19)27(35)33-11-13-34(14-12-33)42(37,38)24-10-9-22(25-26(24)31-40-30-25)29-18-4-7-20(41)8-5-18/h3-10,15-16,29,41H,11-14H2,1-2H3
InChIKey	InChI	1.06	AIXHLLOFYIGTPM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(S)cc5)c6nonc46
SMILES	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(S)cc5)c6nonc46
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c5c4non5)Nc6ccc(cc6)S
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c5c4non5)Nc6ccc(cc6)S

259351

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