Chemical Components in the PDB

pdbe.org/chem
spacer

ICS : Summary

Code

ICS

One-letter code

X

Molecule name

iron-sulfur-molybdenum cluster with interstitial carbon

Systematic names

Not Assigned

Formula

C Fe7 Mo S9

Formal charge

0

Molecular weight

787.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
SMILES OpenEye OEToolkits 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12
Canonical SMILES CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
Canonical SMILES OpenEye OEToolkits 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12

IUPAC InChI

InChI=1S/C.7Fe.Mo.9S

IUPAC InChI key

DDQFAOMIVKLFON-UHFFFAOYSA-N
ICS

wwPDB Information

Atom count

18 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-18

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned



ICS : Atoms of Molecule

Total Number of Atoms: 18
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 35.753 7.581 -12.182
2 MO1 MO MO1 N N N 0 38.496 5.661 -6.039
3 FE2 FE FE2 N N N 0 37.274 5.788 -10.921
4 FE3 FE FE3 N N N 0 35.212 6.916 -9.661
5 FE4 FE FE4 N N N 0 37.369 8.343 -10.209
6 FE5 FE FE5 N N N 0 38.418 7.624 -7.927
7 FE6 FE FE6 N N N 0 38.247 5.097 -8.634
8 FE7 FE FE7 N N N 0 36.259 6.217 -7.399
9 CX C CX N N N 0 37.113 6.68 -9.123
10 S1A S S1A N N N 0 38.056 7.476 -12.21
11 S1B S S1B N N N 0 40.057 6.076 -7.757
12 S2A S S2A N N N 0 35.107 5.531 -11.453
13 S2B S S2B N N N 0 38.464 3.989 -10.496
14 S3A S S3A N N N 0 38.808 9.571 -9.009
15 S3B S S3B N N N 0 37.015 4.121 -7.066
16 S4A S S4A N N N 0 35.2 9.011 -10.483
17 S4B S S4B N N N 0 37.233 7.647 -6.007
18 S5A S S5A N N N 0 34.095 6.479 -7.782



ICS : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FE1 S1A FE S sing 2.31 N N
2 FE1 S2A FE S sing 2.27 N N
3 FE1 S4A FE S sing 2.29 N N
4 FE2 CX FE C sing 2.01 N N
5 FE2 S1A FE S sing 2.26 N N
6 FE2 S2A FE S sing 2.25 N N
7 FE2 S2B FE S sing 2.2 N N
8 FE3 CX FE C sing 1.99 N N
9 FE3 S2A FE S sing 2.27 N N
10 FE3 S4A FE S sing 2.25 N N
11 FE3 S5A FE S sing 2.23 N N
12 FE4 CX FE C sing 2.0 N N
13 FE4 S1A FE S sing 2.29 N N
14 FE4 S3A FE S sing 2.24 N N
15 FE4 S4A FE S sing 2.29 N N
16 FE5 CX FE C sing 2.01 N N
17 FE5 S1B FE S sing 2.26 N N
18 FE5 S3A FE S sing 2.26 N N
19 FE5 S4B FE S sing 2.26 N N
20 FE6 CX FE C sing 2.01 N N
21 FE6 S1B FE S sing 2.24 N N
22 FE6 S2B FE S sing 2.18 N N
23 FE6 S3B FE S sing 2.22 N N
24 FE7 CX FE C sing 1.98 N N
25 FE7 S3B FE S sing 2.25 N N
26 FE7 S4B FE S sing 2.22 N N
27 FE7 S5A FE S sing 2.21 N N
28 MO1 S1B MO S sing 2.36 N N
29 MO1 S3B MO S sing 2.37 N N
30 MO1 S4B MO S sing 2.35 N N



ICS : Used in PDB Entries

Total Number of PDB Entries: 31
Ligand Code PDB Entry ID Type Total Distinct
ICS 3u7q Open in New Window Bound ligand 2 1
ICS 4nd8 Open in New Window Bound ligand 2 1
ICS 4tku Open in New Window Bound ligand 2 1
ICS 4wes Open in New Window Bound ligand 2 1
ICS 4wn9 Open in New Window Bound ligand 2 1
ICS 4wna Open in New Window Bound ligand 2 1
ICS 4wza Open in New Window Bound ligand 2 1
ICS 4wzb Open in New Window Bound ligand 2 1
ICS 4xpi Open in New Window Bound ligand 2 1
ICS 5bvh Open in New Window Bound ligand 2 1
ICS 5cx1 Open in New Window Bound ligand 8 1
ICS 5koh Open in New Window Bound ligand 2 1
ICS 5koj Open in New Window Bound ligand 2 1
ICS 5vpw Open in New Window Bound ligand 2 1
ICS 5vq3 Open in New Window Bound ligand 2 1
ICS 5vq4 Open in New Window Bound ligand 2 1
ICS 6bbl Open in New Window Bound ligand 2 1
ICS 6cdk Open in New Window Bound ligand 2 1
ICS 6o7l Open in New Window Bound ligand 2 1
ICS 6o7m Open in New Window Bound ligand 2 1
ICS 6o7n Open in New Window Bound ligand 2 1
ICS 6o7o Open in New Window Bound ligand 2 1
ICS 6o7p Open in New Window Bound ligand 2 1
ICS 6o7q Open in New Window Bound ligand 2 1
ICS 6o7r Open in New Window Bound ligand 2 1
ICS 6o7s Open in New Window Bound ligand 2 1
ICS 6op1 Open in New Window Bound ligand 2 1
ICS 6op2 Open in New Window Bound ligand 2 1
ICS 6op3 Open in New Window Bound ligand 2 1
ICS 6op4 Open in New Window Bound ligand 2 1
ICS 6vxt Open in New Window Bound ligand 2 1