ISDA: 8BZ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SQR

IUPAC Name: 4-nitrophenyl 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranoside

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(O[C@H]2CC[C@H](O[C@H]3CCCCO3)CO2)cc1

InChI: InChI=1S/C16H22O4/c1-2-6-13(7-3-1)19-16-10-9-14(12-18-16)20-15-8-4-5-11-17-15/h1-3,6-7,14-16H,4-5,8-12H2/t14-,15-,16-/m0/s1

InChI Key: VEQXFYVFJYPIAG-JYJNAYRXSA-N

Physiochemical Descriptor:

Formula: C20 H28 N2 O16 S

Molecular weight: 584.505

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 7

Rotatable Bonds: 17

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-nitrophenyl 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranoside
OpenEye OEToolkits	3.1.0.0	[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)C(O)C1NC(C)=O
InChI	InChI	1.06	InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
InChIKey	InChI	1.06	RWBHCBGHSHJQOQ-MRHFAZSRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1Oc3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	166625070