ISDA: 6MAW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JC7

IUPAC Name: N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2O[C@H]2CCCCO2)cc1

InChI: InChI=1S/C17H18O2/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)19-17-12-6-7-13-18-17/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1

InChI Key: DXBTVQYHAYKIAS-KRWDZBQOSA-N

Physiochemical Descriptor:

Formula: C22 H25 F3 N2 O8 S

Molecular weight: 534.503

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 12

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2-[2-[3-(methylsulfonylamino)phenyl]-3-(trifluoromethyl)phenoxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
InChIKey	InChI	1.03	RPOJFLNPFLSKOB-QNDFHXLGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	139030266