Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9SV : Summary

Code

9SV

One-letter code

X

Molecule name

2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione

Synonyms

BOUND FORM

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
OpenEye OEToolkits 2.0.6 2-(4-methylpiperazin-1-yl)-3-phenylsulfanyl-naphthalene-1,4-dione

Formula

C21 H20 N2 O2 S

Formal charge

0

Molecular weight

364.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
SMILES CACTVS 3.385 CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4

IUPAC InChI

InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

IUPAC InChI key

MJTBKNZEOWNOFN-UHFFFAOYSA-N
9SV

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned