ISDA: 9WNH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX0

IUPAC Name: 7-(dimethylamino)-3-[4-[[7-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccc(Nc3ccc(S[C@H]4CCCCO4)cc3)c3nonc23)CC1

InChI: InChI=1S/C31H29N5O7S2/c37-30(23-19-20-5-1-2-6-25(20)42-31(23)38)35-14-16-36(17-15-35)45(39,40)26-13-12-24(28-29(26)34-43-33-28)32-21-8-10-22(11-9-21)44-27-7-3-4-18-41-27/h1-2,5-6,8-13,19,27,32H,3-4,7,14-18H2/t27-/m0/s1

InChI Key: OMBWJXDSASERAC-MHZLTWQESA-N

Physiochemical Descriptor:

Formula: C34 H36 N6 O11 S2

Molecular weight: 768.813

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 53

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-(dimethylamino)-3-[4-[[7-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]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/C34H36N6O11S2/c1-38(2)20-6-3-18-15-22(33(46)49-24(18)16-20)32(45)39-11-13-40(14-12-39)53(47,48)26-10-9-23(27-28(26)37-51-36-27)35-19-4-7-21(8-5-19)52-34-31(44)30(43)29(42)25(17-41)50-34/h3-10,15-16,25,29-31,34-35,41-44H,11-14,17H2,1-2H3/t25-,29+,30+,31-,34+/m1/s1
InChIKey	InChI	1.06	OJUOUQHBRHKSHK-VDMUGMGRSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(S[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)cc5)c7nonc47
SMILES	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(S[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)cc5)c7nonc47
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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O
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)SC7C(C(C(C(O7)CO)O)O)O

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