Chemical Components in the PDB

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FEC : Summary

Code

FEC

One-letter code

X

Molecule name

1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX

Synonyms

FE-COPROPORPHYRIN III

Systematic names

ProgramVersionName
ACDLabs 10.04 [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetrapropanoato(2-)]iron(2+)

Formula

C36 H36 Fe N4 O8

Formal charge

2

Molecular weight

708.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC1=C(C7=[N+]3C1=Cc5c(c(c6C=C8[N+]4=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C)CCC(=O)O)C)CCC(=O)O)C
SMILES CACTVS 3.341 Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
Canonical SMILES CACTVS 3.341 Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe@]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O

IUPAC InChI

InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

IUPAC InChI key

FEDZMOFKVKOYTI-RGGAHWMASA-L
FEC

wwPDB Information

Atom count

85 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



FEC : Atoms of Molecule

Total Number of Atoms: 85
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1A O O1A N N N 0
2 CGA C CGA N N N 0
3 O2A O O2A N N N 0
4 CBA C CBA N N N 0
5 CAA C CAA N N N 0
6 C3A C C3A N Y N 0
7 C2A C C2A N Y N 0
8 C1A C C1A N Y N 0
9 CHA C CHA N Y N 0
10 C4D C C4D N Y N 0
11 ND N ND N Y N 1
12 C1D C C1D N Y N 0
13 CHD C CHD N Y N 0
14 C4C C C4C N Y N 0
15 C3C C C3C N Y N 0
16 C2C C C2C N Y N 0
17 C1C C C1C N Y N 0
18 CHC C CHC N Y N 0
19 C4B C C4B N Y N 0
20 C3B C C3B N N N 0
21 C2B C C2B N N N 0
22 C1B C C1B N Y N 0
23 NB N NB N Y N 1
24 FE FE FE R N N 0
25 NA N NA N Y N 0
26 C4A C C4A N Y N 0
27 CHB C CHB N Y N 0
28 NC N NC N Y N 0
29 CMB C CMB N N N 0
30 CAB C CAB N N N 0
31 CBB C CBB N N N 0
32 CGB C CGB N N N 0
33 O1B O O1B N N N 0
34 O2B O O2B N N N 0
35 CAC C CAC N N N 0
36 CBC C CBC N N N 0
37 CGC C CGC N N N 0
38 O1C O O1C N N N 0
39 O2C O O2C N N N 0
40 CMC C CMC N N N 0
41 CBD C CBD N N N 0
42 C2D C C2D N N N 0
43 C3D C C3D N N N 0
44 CAD C CAD N N N 0
45 CGD C CGD N N N 0
46 O1D O O1D N N N 0
47 O2D O O2D N N N 0
48 CMD C CMD N N N 0
49 CMA C CMA N N N 0
50 H1A H H1A N N N 0
51 HBA1 H 1HBA N N N 0
52 HBA2 H 2HBA N N N 0
53 HAA1 H 1HAA N N N 0
54 HAA2 H 2HAA N N N 0
55 HHA H HHA N N N 0
56 HHD H HHD N N N 0
57 HHC H HHC N N N 0
58 HHB H HHB N N N 0
59 HMB1 H 1HMB N N N 0
60 HMB2 H 2HMB N N N 0
61 HMB3 H 3HMB N N N 0
62 HAB1 H 1HAB N N N 0
63 HAB2 H 2HAB N N N 0
64 HBB1 H 1HBB N N N 0
65 HBB2 H 2HBB N N N 0
66 H2B H H2B N N N 0
67 HAC1 H 1HAC N N N 0
68 HAC2 H 2HAC N N N 0
69 HBC1 H 1HBC N N N 0
70 HBC2 H 2HBC N N N 0
71 H2C H H2C N N N 0
72 HMC1 H 1HMC N N N 0
73 HMC2 H 2HMC N N N 0
74 HMC3 H 3HMC N N N 0
75 HAD1 H 1HAD N N N 0
76 HAD2 H 2HAD N N N 0
77 HBD1 H 1HBD N N N 0
78 HBD2 H 2HBD N N N 0
79 H2D H H2D N N N 0
80 HMD1 H 1HMD N N N 0
81 HMD2 H 2HMD N N N 0
82 HMD3 H 3HMD N N N 0
83 HMA1 H 1HMA N N N 0
84 HMA2 H 2HMA N N N 0
85 HMA3 H 3HMA N N N 0



FEC : Chemical Bonds

Total Number of Bonds: 92
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1A CGA O C sing N N
2 O1A H1A O H sing N N
3 CGA O2A C O doub N N
4 CGA CBA C C sing N N
5 CBA CAA C C sing N N
6 CBA HBA1 C H sing N N
7 CBA HBA2 C H sing N N
8 CAA C3A C C sing N N
9 CAA HAA1 C H sing N N
10 CAA HAA2 C H sing N N
11 C3A C2A C C doub N Y
12 C3A C4A C C sing N Y
13 C2A C1A C C sing N Y
14 C2A CMA C C sing N N
15 C1A CHA C C doub N Y
16 C1A NA C N sing N Y
17 CHA C4D C C sing N Y
18 CHA HHA C H sing N N
19 C4D ND C N doub N Y
20 C4D C3D C C sing N N
21 ND C1D N C sing N Y
22 ND FE N FE sing N N
23 C1D CHD C C doub N Y
24 C1D C2D C C sing N N
25 CHD C4C C C sing N Y
26 CHD HHD C H sing N N
27 C4C C3C C C doub N Y
28 C4C NC C N sing N Y
29 C3C C2C C C sing N Y
30 C3C CMC C C sing N N
31 C2C C1C C C doub N Y
32 C2C CAC C C sing N N
33 C1C CHC C C sing N Y
34 C1C NC C N sing N Y
35 CHC C4B C C doub N Y
36 CHC HHC C H sing N N
37 C4B C3B C C sing N N
38 C4B NB C N sing N Y
39 C3B C2B C C doub N N
40 C3B CAB C C sing N N
41 C2B C1B C C sing N N
42 C2B CMB C C sing N N
43 C1B NB C N doub N Y
44 C1B CHB C C sing N Y
45 NB FE N FE sing N N
46 FE NA FE N sing N N
47 FE NC FE N sing N N
48 NA C4A N C sing N Y
49 C4A CHB C C doub N Y
50 CHB HHB C H sing N N
51 CMB HMB1 C H sing N N
52 CMB HMB2 C H sing N N
53 CMB HMB3 C H sing N N
54 CAB CBB C C sing N N
55 CAB HAB1 C H sing N N
56 CAB HAB2 C H sing N N
57 CBB CGB C C sing N N
58 CBB HBB1 C H sing N N
59 CBB HBB2 C H sing N N
60 CGB O1B C O doub N N
61 CGB O2B C O sing N N
62 O2B H2B O H sing N N
63 CAC CBC C C sing N N
64 CAC HAC1 C H sing N N
65 CAC HAC2 C H sing N N
66 CBC CGC C C sing N N
67 CBC HBC1 C H sing N N
68 CBC HBC2 C H sing N N
69 CGC O1C C O doub N N
70 CGC O2C C O sing N N
71 O2C H2C O H sing N N
72 CMC HMC1 C H sing N N
73 CMC HMC2 C H sing N N
74 CMC HMC3 C H sing N N
75 C2D C3D C C doub N N
76 C2D CMD C C sing N N
77 C3D CAD C C sing N N
78 CAD CBD C C sing N N
79 CAD HAD1 C H sing N N
80 CAD HAD2 C H sing N N
81 CBD CGD C C sing N N
82 CBD HBD1 C H sing N N
83 CBD HBD2 C H sing N N
84 CGD O1D C O doub N N
85 CGD O2D C O sing N N
86 O2D H2D O H sing N N
87 CMD HMD1 C H sing N N
88 CMD HMD2 C H sing N N
89 CMD HMD3 C H sing N N
90 CMA HMA1 C H sing N N
91 CMA HMA2 C H sing N N
92 CMA HMA3 C H sing N N



FEC : Used in PDB Entries

Total Number of PDB Entries: 11
Ligand Code PDB Entry ID Type Total Distinct
FEC 1nf4 Open in New Window Bound ligand 8 1
FEC 1nf6 Open in New Window Bound ligand 8 1
FEC 1nfv Open in New Window Bound ligand 8 1
FEC 5loq Open in New Window Bound ligand 5 1
FEC 6fxj Open in New Window Bound ligand 5 1
FEC 6fxq Open in New Window Bound ligand 5 1
FEC 6sv3 Open in New Window Bound ligand 1 1
FEC 6xuc Open in New Window Bound ligand 5 1
FEC 7q4f Open in New Window Bound ligand 5 1
FEC 7q4g Open in New Window Bound ligand 5 1
FEC 9f0g Open in New Window Bound ligand 1 1