Chemical Components in the PDB

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MG0 : Summary

Code

MG0

One-letter code

X

Molecule name

2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Synonyms

AMG-5980

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
OpenEye OEToolkits 1.7.6 2-[4-[4-(6-azanylpyridin-3-yl)sulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-ol

Formula

C18 H18 F6 N4 O3 S

Formal charge

0

Molecular weight

484.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CCN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3
SMILES CACTVS 3.385 Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N

IUPAC InChI

InChI=1S/C18H18F6N4O3S/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14/h1-6,11,29H,7-10H2,(H2,25,26)

IUPAC InChI key

KSFOBWMWXKUTRU-UHFFFAOYSA-N
MG0

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned