Chemical Components in the PDB

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EFE : Summary

Code

EFE

One-letter code

X

Molecule name

ENANTIO-PYOCHELIN FE(III)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,3S,4S)-2-{(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-thiazol-4-yl-kappaN}-3-methyl-1,3-thiazolidine-4-carboxylato(2-)-kappa~2~N,O]iron(2+)

Formula

C14 H14 Fe N2 O3 S2

Formal charge

2

Molecular weight

378.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
SMILES CACTVS 3.370 CN1|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56
SMILES OpenEye OEToolkits 1.7.0 C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O
Canonical SMILES CACTVS 3.370 CN1|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56
Canonical SMILES OpenEye OEToolkits 1.7.0 C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O

IUPAC InChI

InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+4/p-2/t9-,10+,13-;/m0./s1

IUPAC InChI key

CWTAFCSYRCPPIK-XBIQSCFXSA-L
EFE

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-16

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned



EFE : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 2.469 1.018 0.366
2 N1 N N1 S N N 1 0.428 -0.822 -0.243
3 O1 O O1 N N N 0 1.296 1.685 0.74
4 S1 S S1 N N N 0 1.367 -3.041 -0.257
5 C2 C C2 N Y N 0 3.579 1.867 0.424
6 N2 N N2 N N N 1 -1.662 0.621 1.002
7 S2 S S2 N N N 0 -3.461 -1.229 0.417
8 C3 C C3 N Y N 0 4.847 1.429 0.13
9 FE3 FE FE3 N N N 0 -0.105 0.994 -0.034
10 C4 C C4 N Y N 0 5.056 0.109 -0.233
11 C5 C C5 N Y N 0 3.985 -0.748 -0.31
12 C6 C C6 N Y N 0 2.68 -0.317 -0.031
13 C12 C C12 N N N 0 1.612 -1.319 -0.221
14 C13 C C13 N N N 0 -0.459 -2.995 -0.034
15 C14 C C14 S N N 0 -0.821 -1.513 -0.166
16 C15 C C15 S N N 0 -1.725 -0.89 0.9
17 C16 C C16 N N N 0 -3.977 0.508 0.157
18 C17 C C17 S N N 0 -2.638 1.252 0.07
19 C18 C C18 N N N 0 -1.66 1.151 2.372
20 C19 C C19 N N N 0 -2.128 1.351 -1.337
21 O20 O O20 N N N 0 -2.836 1.129 -2.289
22 O21 O O21 N N N 0 -0.805 1.71 -1.482
23 H2 H H2 N N N 0 3.434 2.899 0.708
24 H3 H H3 N N N 0 5.681 2.114 0.181
25 H4 H H4 N N N 0 6.052 -0.243 -0.454
26 H5 H H5 N N N 0 4.152 -1.777 -0.592
27 H13 H H13 N N N 0 -0.952 -3.578 -0.812
28 H13A H H13A N N N 0 -0.732 -3.367 0.953
29 H14 H H14 N N N 0 -1.32 -1.382 -1.126
30 H15 H H15 N N N 0 -1.513 -1.339 1.871
31 H16 H H16 N N N 0 -4.536 0.61 -0.773
32 H16A H H16A N N N 0 -4.563 0.867 1.003
33 H17 H H17 N N N 0 -2.809 2.27 0.418
34 H18 H H18 N N N 0 -1.567 2.237 2.341
35 H18A H H18A N N N 0 -2.592 0.88 2.867
36 H18B H H18B N N N 0 -0.82 0.73 2.923



EFE : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.4 N N
2 C1 C2 C C doub 1.4 N Y
3 C1 C6 C C sing 1.41 N Y
4 N1 FE3 N FE sing 1.9 N N
5 N1 C12 N C doub 1.28 N N
6 N1 C14 N C sing 1.43 N N
7 O1 FE3 O FE sing 1.74 N N
8 S1 C12 S C sing 1.74 N N
9 S1 C13 S C sing 1.84 N N
10 C2 C3 C C sing 1.37 N Y
11 N2 FE3 N FE sing 1.91 N N
12 N2 C15 N C sing 1.52 N N
13 N2 C17 N C sing 1.49 N N
14 N2 C18 N C sing 1.47 N N
15 S2 C15 S C sing 1.83 N N
16 S2 C16 S C sing 1.83 N N
17 C3 C4 C C doub 1.38 N N
18 FE3 O21 FE O sing 1.76 N Y
19 C4 C5 C C sing 1.37 N N
20 C5 C6 C C doub 1.4 N N
21 C6 C12 C C sing 1.48 N Y
22 C13 C14 C C sing 1.53 N N
23 C14 C15 C C sing 1.53 N Y
24 C16 C17 C C sing 1.53 N N
25 C17 C19 C C sing 1.5 N N
26 C19 O20 C O doub 1.21 N N
27 C19 O21 C O sing 1.38 N N
28 C2 H2 C H sing 1.08 N N
29 C3 H3 C H sing 1.08 N N
30 C4 H4 C H sing 1.08 N N
31 C5 H5 C H sing 1.08 N N
32 C13 H13 C H sing 1.09 N N
33 C13 H13A C H sing 1.09 N N
34 C14 H14 C H sing 1.09 N N
35 C15 H15 C H sing 1.09 N N
36 C16 H16 C H sing 1.09 N N
37 C16 H16A C H sing 1.09 N N
38 C17 H17 C H sing 1.09 N N
39 C18 H18 C H sing 1.09 N N
40 C18 H18A C H sing 1.09 N N
41 C18 H18B C H sing 1.09 N N



EFE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EFE 3qlb Open in New Window Bound ligand 2 1