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JC7 : Summary

Code

JC7

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C22 H25 F3 N2 O8 S

Formal charge

0

Molecular weight

534.503 Da

SMILES

TypeProgramVersionDescriptor
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
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 OpenEye OEToolkits 2.0.6 CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

RPOJFLNPFLSKOB-QNDFHXLGSA-N
JC7

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-29

Last modified at

2019-08-30

Status

Released

Obsoleted

Not Assigned