Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CLP : Summary

Code

CLP

One-letter code

X

Molecule name

FE-S CLUSTER

Systematic names

Not Assigned

Formula

Fe8 S8

Formal charge

0

Molecular weight

703.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
SMILES OpenEye OEToolkits 2.0.7 [S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71
Canonical SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
Canonical SMILES OpenEye OEToolkits 2.0.7 [S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71

IUPAC InChI

InChI=1S/8Fe.S2.6S/c;;;;;;;;1-2;;;;;;

IUPAC InChI key

MJXAKWFPOPRKKV-UHFFFAOYSA-N
CLP

wwPDB Information

Atom count

16 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned



CLP : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FE1 FE FE1 N N N 0 -20.516 12.112 11.476
2 FE2 FE FE2 N N N 0 -19.339 10.06 12.678
3 FE3 FE FE3 N N N 0 -18.315 12.664 12.869
4 FE4 FE FE4 N N N 0 -20.502 12.189 14.259
5 S1A S S1A N N N 0 -21.526 10.684 12.89
6 S2A S S2A N N N 0 -18.412 11.297 11.022
7 S4A S S4A N N N 0 -18.487 11.077 14.562
8 S3A S S3A N N N 0 -20.214 13.983 12.833
9 FE5 FE FE5 N N N 0 -21.852 9.958 16.407
10 FE6 FE FE6 N N N 0 -23.653 7.694 15.65
11 FE7 FE FE7 N N N 0 -21.437 7.316 17.166
12 FE8 FE FE8 N N N 0 -21.029 7.853 14.405
13 S1B S S1B N N N 0 -22.792 9.349 14.317
14 S2B S S2B N N N 0 -23.257 8.673 17.69
15 S3B S S3B N N N 0 -22.075 6.051 15.309
16 S4B S S4B N N N 0 -19.848 8.744 16.283



CLP : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FE1 S1A FE S sing 2.25 N N
2 FE1 S2A FE S sing 2.3 N N
3 FE1 S3A FE S sing 2.33 N N
4 FE2 S1A FE S sing 2.28 N N
5 FE2 S2A FE S sing 2.27 N N
6 FE2 S4A FE S sing 2.3 N N
7 FE3 S2A FE S sing 2.3 N N
8 FE3 S4A FE S sing 2.33 N N
9 FE3 S3A FE S sing 2.31 N N
10 FE4 S1A FE S sing 2.28 N N
11 FE4 S4A FE S sing 2.32 N N
12 FE4 S3A FE S sing 2.31 N N
13 S1A S1B S S sing 2.33 N N
14 FE5 S1B FE S sing 2.37 N N
15 FE5 S2B FE S sing 2.3 N N
16 FE5 S4B FE S sing 2.35 N N
17 FE6 S1B FE S sing 2.29 N N
18 FE6 S2B FE S sing 2.3 N N
19 FE6 S3B FE S sing 2.3 N N
20 FE7 S2B FE S sing 2.33 N N
21 FE7 S3B FE S sing 2.34 N N
22 FE7 S4B FE S sing 2.31 N N
23 FE8 S1B FE S sing 2.31 N N
24 FE8 S3B FE S sing 2.27 N N
25 FE8 S4B FE S sing 2.39 N N



CLP : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
CLP 1fp4 Open in New Window Bound ligand 2 1
CLP 1mio Open in New Window Bound ligand 2 1