ISDA: 9WLN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EXG

IUPAC Name: 7-(dimethylamino)-3-[4-[[7-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethylamino]-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(NCCS[C@H]3CCCCO3)c3nonc23)CC1

InChI: InChI=1S/C27H29N5O7S2/c33-26(19-17-18-5-1-2-6-21(18)38-27(19)34)31-11-13-32(14-12-31)41(35,36)22-9-8-20(24-25(22)30-39-29-24)28-10-16-40-23-7-3-4-15-37-23/h1-2,5-6,8-9,17,23,28H,3-4,7,10-16H2/t23-/m0/s1

InChI Key: FQCYPUOWCGYSMX-QHCPKHFHSA-N

Physiochemical Descriptor:

Formula: C30 H36 N6 O11 S2

Molecular weight: 720.770

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 5

Rotatable Bonds: 16

Heavy Atoms: 49

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-(dimethylamino)-3-[4-[[7-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethylamino]-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/C30H36N6O11S2/c1-34(2)17-4-3-16-13-18(29(42)45-20(16)14-17)28(41)35-8-10-36(11-9-35)49(43,44)22-6-5-19(23-24(22)33-47-32-23)31-7-12-48-30-27(40)26(39)25(38)21(15-37)46-30/h3-6,13-14,21,25-27,30-31,37-40H,7-12,15H2,1-2H3/t21-,25+,26+,27-,30+/m1/s1
InChIKey	InChI	1.06	FWIDYRBDMAFGDB-MYIPUGNNSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(NCCS[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c6nonc46
SMILES	CACTVS	3.385	CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(NCCS[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)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)NCCS[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)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)NCCSC6C(C(C(C(O6)CO)O)O)O

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