ISDA: 9WM9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EXI

IUPAC Name: 7-(dimethylamino)-3-[4-[[7-[[4-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl]phenyl]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(CCS[C@H]4CCCCO4)cc3)c3nonc23)CC1

InChI: InChI=1S/C33H33N5O7S2/c39-32(25-21-23-5-1-2-6-27(23)44-33(25)40)37-15-17-38(18-16-37)47(41,42)28-13-12-26(30-31(28)36-45-35-30)34-24-10-8-22(9-11-24)14-20-46-29-7-3-4-19-43-29/h1-2,5-6,8-13,21,29,34H,3-4,7,14-20H2/t29-/m0/s1

InChI Key: YGRKWYACSQZFTC-LJAQVGFWSA-N

Physiochemical Descriptor:

Formula: C36 H40 N6 O11 S2

Molecular weight: 796.866

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 5

Rotatable Bonds: 17

Heavy Atoms: 55

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-(dimethylamino)-3-[4-[[7-[[4-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]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/C36H40N6O11S2/c1-40(2)23-8-5-21-17-24(35(48)51-26(21)18-23)34(47)41-12-14-42(15-13-41)55(49,50)28-10-9-25(29-30(28)39-53-38-29)37-22-6-3-20(4-7-22)11-16-54-36-33(46)32(45)31(44)27(19-43)52-36/h3-10,17-18,27,31-33,36-37,43-46H,11-16,19H2,1-2H3/t27-,31+,32+,33-,36+/m1/s1
InChIKey	InChI	1.06	YVTAWABQKDXYBT-YAYODCBVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(CCS[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(CCS[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)CCS[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)CCSC7C(C(C(C(O7)CO)O)O)O

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