Chemical Components in the PDB

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6WF : Summary

Code

6WF

One-letter code

X

Molecule name

14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene

Systematic names

Not Assigned

Formula

C17 H18 Fe N3 O S

Formal charge

0

Molecular weight

368.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5
Canonical SMILES CACTVS 3.385 C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5

IUPAC InChI

InChI=1S/C17H19N3OS.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20;/h2-3,6-9,12,21H,1,4-5,10-11H2,(H,19,22);/q;+1/p-1/b18-12+;

IUPAC InChI key

XLACDVBHSFVMPE-XMMWENQYSA-M
6WF

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-11

Last modified at

2017-07-14

Status

Released

Obsoleted

Not Assigned