Chemical Components in the PDB

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EQ8 : Summary

Code

EQ8

One-letter code

X

Molecule name

[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium

Formula

C19 H22 F3 N4 O4 S2

Formal charge

1

Molecular weight

491.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)S(=O)(=O)C4CCCCC4)[NH+]=O)C(F)(F)F

IUPAC InChI

InChI=1S/C19H21F3N4O4S2/c20-19(21,22)12-10-14-16(15(11-12)24-28)31-18(23-17(14)27)25-6-8-26(9-7-25)32(29,30)13-4-2-1-3-5-13/h10-11,13H,1-9H2/p+1

IUPAC InChI key

VHHRHWGBLOBVLW-UHFFFAOYSA-O
EQ8

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-09

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned