Chemical Components in the PDB

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HFM : Summary

Code

HFM

One-letter code

X

Molecule name

2-FORMYL-PROTOPORPHRYN IX

Systematic names

ProgramVersionName
ACDLabs 10.04 {3,3'-[(7R,12Z)-7-ethenyl-12-(hydroxymethylidene)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron

Formula

C33 H32 Fe N4 O5

Formal charge

0

Molecular weight

620.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC1=C(C2=CC4=C(C(\C3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C\O)C)C
SMILES CACTVS 3.341 CC1=C2C=C3N4C(=C(C)C3=CO)C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(=CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C)C)CCC(=O)O
Canonical SMILES CACTVS 3.341 CC1=C2C=C3N4C(=C(C)\C3=C\O)C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(=CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C)C)CCC(=O)O

IUPAC InChI

InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15-,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1

IUPAC InChI key

FHUDUDXQVBEXIJ-VAASEELXSA-N
HFM

wwPDB Information

Atom count

75 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HFM : Atoms of Molecule

Total Number of Atoms: 75
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FE FE FE N N N 0
2 CHA C CHA N N N 0
3 CHB C CHB N N N 0
4 CHC C CHC N N N 0
5 CHD C CHD N N N 0
6 NA N N A N Y N 0
7 NB N N B N Y N 0
8 NC N N C N N N 0
9 ND N N D N Y N 0
10 C1A C C1A N Y N 0
11 C2A C C2A N Y N 0
12 C3A C C3A N Y N 0
13 C4A C C4A N Y N 0
14 CMA C CMA N N N 0
15 CAA C CAA N N N 0
16 CBA C CBA N N N 0
17 CGA C CGA N N N 0
18 O1A O O1A N N N 0
19 O2A O O2A N N N 0
20 C1B C C1B N Y N 0
21 C2B C C2B N Y N 0
22 C3B C C3B N Y N 0
23 C4B C C4B N Y N 0
24 CMB C CMB N N N 0
25 CAB C CAB N N N 0
26 C4C C C4C N N N 0
27 OAB O OAB N N N 0
28 C1C C C1C N N N 0
29 C2C C C2C N N N 0
30 C3C C C3C R N N 0
31 CMC C CMC N N N 0
32 CAC C CAC N N N 0
33 CBC C CBC N N N 0
34 C1D C C1D N Y N 0
35 C2D C C2D N Y N 0
36 C3D C C3D N Y N 0
37 C4D C C4D N Y N 0
38 CMD C CMD N N N 0
39 CAD C CAD N N N 0
40 CBD C CBD N N N 0
41 CGD C CGD N N N 0
42 O1D O O1D N N N 0
43 O2D O O2D N N N 0
44 HHA H HHA N N N 0
45 HHB H HHB N N N 0
46 HHC H HHC N N N 0
47 HHD H HHD N N N 0
48 HMA1 H 1HMA N N N 0
49 HMA2 H 2HMA N N N 0
50 HMA3 H 3HMA N N N 0
51 HAA1 H 1HAA N N N 0
52 HAA2 H 2HAA N N N 0
53 HBA1 H 1HBA N N N 0
54 HBA2 H 2HBA N N N 0
55 H2A H H2A N N N 0
56 HMB1 H 1HMB N N N 0
57 HMB2 H 2HMB N N N 0
58 HOB H HOB N N N 0
59 HMB3 H 3HMB N N N 0
60 HAB H HAB N N N 0
61 H3C3 H 3H3C N N N 0
62 HMC1 H 1HMC N N N 0
63 HMC2 H 2HMC N N N 0
64 HMC3 H 3HMC N N N 0
65 HAC H HAC N N N 0
66 HBC1 H 1HBC N N N 0
67 HBC2 H 2HBC N N N 0
68 HMD1 H 1HMD N N N 0
69 HMD2 H 2HMD N N N 0
70 HMD3 H 3HMD N N N 0
71 HAD1 H 1HAD N N N 0
72 HAD2 H 2HAD N N N 0
73 HBD1 H 1HBD N N N 0
74 HBD2 H 2HBD N N N 0
75 H2D H H2D N N N 0



HFM : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FE NA FE N sing N N
2 FE NB FE N sing N N
3 FE NC FE N sing N N
4 FE ND FE N sing N N
5 CHA C1A C C doub N N
6 CHA C4D C C sing N N
7 CHA HHA C H sing N N
8 CHB C4A C C doub N N
9 CHB C1B C C sing N N
10 CHB HHB C H sing N N
11 CHC C4B C C doub N N
12 CHC C1C C C sing N N
13 CHC HHC C H sing N N
14 CHD C4C C C doub N N
15 CHD C1D C C sing N N
16 CHD HHD C H sing N N
17 NA C1A N C sing N Y
18 NA C4A N C sing N Y
19 NB C1B N C sing N Y
20 NB C4B N C sing N Y
21 NC C1C N C sing N N
22 NC C4C N C sing N N
23 ND C1D N C sing N Y
24 ND C4D N C sing N Y
25 C1A C2A C C sing N Y
26 C2A C3A C C doub N Y
27 C2A CAA C C sing N N
28 C3A C4A C C sing N Y
29 C3A CMA C C sing N N
30 CMA HMA1 C H sing N N
31 CMA HMA2 C H sing N N
32 CMA HMA3 C H sing N N
33 CAA CBA C C sing N N
34 CAA HAA1 C H sing N N
35 CAA HAA2 C H sing N N
36 CBA CGA C C sing N N
37 CBA HBA1 C H sing N N
38 CBA HBA2 C H sing N N
39 CGA O1A C O doub N N
40 CGA O2A C O sing N N
41 O2A H2A O H sing N N
42 C1B C2B C C doub N Y
43 C2B C3B C C sing N Y
44 C2B CMB C C sing N N
45 C3B C4B C C sing N Y
46 C3B CAB C C doub Z N
47 CMB HMB1 C H sing N N
48 CMB HMB2 C H sing N N
49 CMB HMB3 C H sing N N
50 CAB OAB C O sing N N
51 CAB HAB C H sing N N
52 OAB HOB O H sing N N
53 C1C C2C C C doub N N
54 C2C C3C C C sing N N
55 C2C CMC C C sing N N
56 C3C C4C C C sing N N
57 C3C CAC C C sing N N
58 C3C H3C3 C H sing N N
59 CMC HMC1 C H sing N N
60 CMC HMC2 C H sing N N
61 CMC HMC3 C H sing N N
62 CAC CBC C C doub N N
63 CAC HAC C H sing N N
64 CBC HBC1 C H sing N N
65 CBC HBC2 C H sing N N
66 C1D C2D C C doub N Y
67 C2D C3D C C sing N Y
68 C2D CMD C C sing N N
69 C3D C4D C C doub N Y
70 C3D CAD C C sing N N
71 CMD HMD1 C H sing N N
72 CMD HMD2 C H sing N N
73 CMD HMD3 C H sing N N
74 CAD CBD C C sing N N
75 CAD HAD1 C H sing N N
76 CAD HAD2 C H sing N N
77 CBD CGD C C sing N N
78 CBD HBD1 C H sing N N
79 CBD HBD2 C H sing N N
80 CGD O1D C O doub N N
81 CGD O2D C O sing N N
82 O2D H2D O H sing N N



HFM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HFM 1r0q Open in New Window Bound ligand 1 1