Chemical Components in the PDB

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CLN : Summary

Code

CLN

One-letter code

X

Molecule name

SULFUR SUBSTITUTED PROTOPORPHYRIN IX

Systematic names

Not Assigned

Formula

C34 H32 Fe N4 O4 S

Formal charge

0

Molecular weight

648.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N7=C(C=c8n5c(=CC1=N2|6)c(C)c8C=C)[C]9(C)SC=C[CH]9C7=Cc4c(C)c3CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=C2)C=CS9)C)C)CCC(=O)O
Canonical SMILES CACTVS 3.341 CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N7=C(C=c8n5c(=CC1=N2|6)c(C)c8C=C)[C@]9(C)SC=C[C@@H]9C7=Cc4c(C)c3CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)CCC(=O)O

IUPAC InChI

InChI=1/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24;/h6,11-16,23H,1,7-10H2,2-5H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t23-,34-;/m1./s1/fC34H32N4O4S.Fe/h39,41H;/q-2;m/b24-13-,25-13-,26-14-,27-15-,28-15-,29-16-,30-14-,31-16-;/rC34H32FeN4O4S/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(40)41)27-15-28-22(8-10-33(42)43)19(4)26-14-30-23-11-12-44-34(23,5)31-16-29(20)38(24)35(36(25)27,37(26)28)39(30)31/h6,11-16,23H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)/t23-,34-/m1/s1/f/h40,42H

IUPAC InChI key

XAZJCRKXDLHNIU-GLZGJVGADZ
CLN

wwPDB Information

Atom count

76 (44 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

2008-10-14

Status

Released

Obsoleted

Not Assigned



CLN : Atoms of Molecule

Total Number of Atoms: 76
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 Y N 0
3 CHB C CHB N Y N 0
4 CHC C CHC N Y N 0
5 CHD C CHD N Y N 0
6 NA N N A N Y N 0
7 C1A C C1A N Y N 0
8 C2A C C2A N N N 0
9 C3A C C3A N N N 0
10 C4A C C4A N Y N 0
11 CMA C CMA N N N 0
12 CAA C CAA N N N 0
13 CBA C CBA N N N 0
14 CGA C CGA N N N 0
15 O1A O O1A N N N 0
16 O2A O O2A N N N 0
17 NB N N B N Y N 0
18 C1B C C1B N Y N 0
19 C2B C C2B N Y N 0
20 C3B C C3B N Y N 0
21 C4B C C4B N Y N 0
22 CMB C CMB N N N 0
23 CAB C CAB N N N 0
24 CBB C CBB N N N 0
25 NC N N C N Y N 0
26 C1C C C1C N Y N 0
27 C2C C C2C R N N 0
28 C3C C C3C R N N 0
29 C4C C C4C N Y N 0
30 CMC C CMC N N N 0
31 CAC C CAC N N N 0
32 CBC C CBC N N N 0
33 S S S N N N 0
34 ND N N D N Y N 0
35 C1D C C1D N Y N 0
36 C2D C C2D N Y N 0
37 C3D C C3D N Y N 0
38 C4D C C4D N Y N 0
39 CMD C CMD N N N 0
40 CAD C CAD N N N 0
41 CBD C CBD N N N 0
42 CGD C CGD N N N 0
43 O1D O O1D N N N 0
44 O2D O O2D N N N 0
45 HHA H HHA N N N 0
46 HHB H HHB N N N 0
47 HHC H HHC N N N 0
48 HHD H HHD N N N 0
49 HMA1 H 1HMA N N N 0
50 HMA2 H 2HMA N N N 0
51 HMA3 H 3HMA N N N 0
52 HAA1 H 1HAA N N N 0
53 HAA2 H 2HAA N N N 0
54 HBA1 H 1HBA N N N 0
55 HBA2 H 2HBA N N N 0
56 H2A H H2A N N N 0
57 HMB1 H 1HMB N N N 0
58 HMB2 H 2HMB N N N 0
59 HMB3 H 3HMB N N N 0
60 HAB H HAB N N N 0
61 HBB1 H 1HBB N N N 0
62 HBB2 H 2HBB N N N 0
63 H3C H H3C N N N 0
64 HMC1 H 1HMC N N N 0
65 HMC2 H 2HMC N N N 0
66 HMC3 H 3HMC N N N 0
67 HAC H HAC N N N 0
68 HBC H HBC N N N 0
69 HMD1 H 1HMD N N N 0
70 HMD2 H 2HMD N N N 0
71 HMD3 H 3HMD N N N 0
72 HAD1 H 1HAD N N N 0
73 HAD2 H 2HAD N N N 0
74 HBD1 H 1HBD N N N 0
75 HBD2 H 2HBD N N N 0
76 H2D H H2D N N N 0



CLN : Chemical Bonds

Total Number of Bonds: 84
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 Y
6 CHA C4D C C sing N Y
7 CHA HHA C H sing N N
8 CHB C4A C C sing N Y
9 CHB C1B C C doub N Y
10 CHB HHB C H sing N N
11 CHC C4B C C doub N Y
12 CHC C1C C C sing N Y
13 CHC HHC C H sing N N
14 CHD C4C C C doub N Y
15 CHD C1D C C sing N Y
16 CHD HHD C H sing N N
17 NA C1A N C sing N Y
18 NA C4A N C doub N Y
19 C1A C2A C C sing N N
20 C2A C3A C C doub N N
21 C2A CAA C C sing N N
22 C3A C4A C C sing N N
23 C3A CMA C C sing N N
24 CMA HMA1 C H sing N N
25 CMA HMA2 C H sing N N
26 CMA HMA3 C H sing N N
27 CAA CBA C C sing N N
28 CAA HAA1 C H sing N N
29 CAA HAA2 C H sing N N
30 CBA CGA C C sing N N
31 CBA HBA1 C H sing N N
32 CBA HBA2 C H sing N N
33 CGA O1A C O doub N N
34 CGA O2A C O sing N N
35 O2A H2A O H sing N N
36 NB C1B N C sing N Y
37 NB C4B N C sing N Y
38 C1B C2B C C sing N Y
39 C2B C3B C C doub N Y
40 C2B CMB C C sing N N
41 C3B C4B C C sing N Y
42 C3B CAB C C sing N N
43 CMB HMB1 C H sing N N
44 CMB HMB2 C H sing N N
45 CMB HMB3 C H sing N N
46 CAB CBB C C doub N N
47 CAB HAB C H sing N N
48 CBB HBB1 C H sing N N
49 CBB HBB2 C H sing N N
50 NC C1C N C doub N Y
51 NC C4C N C sing N Y
52 C1C C2C C C sing N N
53 C2C C3C C C sing N N
54 C2C CMC C C sing N N
55 C2C S C S sing N N
56 C3C C4C C C sing N N
57 C3C CAC C C sing N N
58 C3C H3C 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 S C S sing N N
65 CBC HBC C H sing N N
66 ND C1D N C sing N Y
67 ND C4D N C sing N Y
68 C1D C2D C C doub N Y
69 C2D C3D C C sing N Y
70 C2D CMD C C sing N N
71 C3D C4D C C doub N Y
72 C3D CAD C C sing N N
73 CMD HMD1 C H sing N N
74 CMD HMD2 C H sing N N
75 CMD HMD3 C H sing N N
76 CAD CBD C C sing N N
77 CAD HAD1 C H sing N N
78 CAD HAD2 C H sing N N
79 CBD CGD C C sing N N
80 CBD HBD1 C H sing N N
81 CBD HBD2 C H sing N N
82 CGD O1D C O doub N N
83 CGD O2D C O sing N N
84 O2D H2D O H sing N N



CLN : Used in PDB Entries

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