Chemical Components in the PDB

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B9F : Summary

Code

B9F

One-letter code

X

Molecule name

[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
OpenEye OEToolkits 2.0.4 (3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{S})-5-ferrocen-1-yl-5-oxidanyl-pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one

Formula

C20 H26 Fe N2 O2 S

Formal charge

0

Molecular weight

414.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Fe].O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C4CCCC4
SMILES OpenEye OEToolkits 2.0.4 C1C2C(C(S1)CCCCC(C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2
Canonical SMILES CACTVS 3.385 [Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3CCCC3.C4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.4 C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2

IUPAC InChI

InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11-14,18H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,12-,13-,14-;;/m0../s1

IUPAC InChI key

ZYEYPNBFMRLUKC-MIZLAOAMSA-N
B9F

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-18

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned