Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O7F : Summary

Code

O7F

One-letter code

X

Molecule name

4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
OpenEye OEToolkits 2.0.7 4-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]sulfonylbenzene-1,2-diol

Formula

C16 H19 N3 O6 S2

Formal charge

0

Molecular weight

413.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
SMILES CACTVS 3.385 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N
Canonical SMILES CACTVS 3.385 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N

IUPAC InChI

InChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2

IUPAC InChI key

QVDPVEUJCVOZAG-UHFFFAOYSA-N
O7F

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-27

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned