![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
B9F : Summary
Code ![](/pdbe/static/images/help.png)
|
B9F
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
[(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 ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C20 H26 Fe N2 O2 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
414.343 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
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 ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | ZYEYPNBFMRLUKC-MIZLAOAMSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
52 (26 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2016-01-18
|
Last modified at ![](/pdbe/static/images/help.png)
|
2017-01-13
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|