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Summary Geometry Related PDB entries

A1EXH

Summary

Name:	7-(dimethylamino)-3-[4-[[7-[[4-(2-sulfanylethyl)phenyl]amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one
Formula:	C30 H30 N6 O6 S2
Formal charge:	0
Formula weight:	634.726 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-(dimethylamino)-3-[4-[[7-[[4-(2-sulfanylethyl)phenyl]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/C30H30N6O6S2/c1-34(2)22-8-5-20-17-23(30(38)41-25(20)18-22)29(37)35-12-14-36(15-13-35)44(39,40)26-10-9-24(27-28(26)33-42-32-27)31-21-6-3-19(4-7-21)11-16-43/h3-10,17-18,31,43H,11-16H2,1-2H3
InChIKey	InChI	1.06	AYXGNZSSHLBYBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(CCS)cc5)c6nonc46
SMILES	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(CCS)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)CCS
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)CCS

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