Chemical Components in the PDB

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3ZZ : Summary

Code

3ZZ

One-letter code

X

Molecule name

PROTOPORPHYRIN IX CONTAINING INDIUM

Systematic names

Not Assigned

Formula

C34 H32 In N4 O4

Formal charge

0

Molecular weight

675.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
SMILES OpenEye OEToolkits 1.7.6 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[In]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Canonical SMILES CACTVS 3.370 CC1=C(CCC(O)=O)C2=Cc3n4[In]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[In]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

IUPAC InChI

InChI=1S/C34H34N4O4.In/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

IUPAC InChI key

LCPSIJJDZWNVRJ-RGGAHWMASA-L
3ZZ

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

2012-06-08

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned



3ZZ : 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 C1A C C1A N N N 0
2 C1B C C1B N Y N 0
3 C1C C C1C N N N 0
4 C1D C C1D N Y N 0
5 C2A C C2A N N N 0
6 C2B C C2B N Y N 0
7 C2C C C2C N N N 0
8 C2D C C2D N Y N 0
9 C3A C C3A N N N 0
10 C3B C C3B N Y N 0
11 C3C C C3C N N N 0
12 C3D C C3D N Y N 0
13 C4A C C4A N N N 0
14 C4B C C4B N Y N 0
15 C4C C C4C N N N 0
16 C4D C C4D N Y N 0
17 CAA C CAA N N N 0
18 CAB C CAB N N N 0
19 CAC C CAC N N N 0
20 CAD C CAD N N N 0
21 CBA C CBA N N N 0
22 CBB C CBB N N N 0
23 CBC C CBC N N N 0
24 CBD C CBD N N N 0
25 CGA C CGA N N N 0
26 CGD C CGD N N N 0
27 CHA C CHA N N N 0
28 CHB C CHB N N N 0
29 CHC C CHC N N N 0
30 CHD C CHD N N N 0
31 CMA C CMA N N N 0
32 CMB C CMB N N N 0
33 CMC C CMC N N N 0
34 CMD C CMD N N N 0
35 H1 H H1 N N N 0
36 H10 H H10 N N N 0
37 H11 H H11 N N N 0
38 H12 H H12 N N N 0
39 H13 H H13 N N N 0
40 H14 H H14 N N N 0
41 H15 H H15 N N N 0
42 H16 H H16 N N N 0
43 H17 H H17 N N N 0
44 H18 H H18 N N N 0
45 H19 H H19 N N N 0
46 H2 H H2 N N N 0
47 H20 H H20 N N N 0
48 H21 H H21 N N N 0
49 H22 H H22 N N N 0
50 H23 H H23 N N N 0
51 H24 H H24 N N N 0
52 H25 H H25 N N N 0
53 H26 H H26 N N N 0
54 H27 H H27 N N N 0
55 H28 H H28 N N N 0
56 H29 H H29 N N N 0
57 H3 H H3 N N N 0
58 H30 H H30 N N N 0
59 H31 H H31 N N N 0
60 H32 H H32 N N N 0
61 H4 H H4 N N N 0
62 H5 H H5 N N N 0
63 H6 H H6 N N N 0
64 H7 H H7 N N N 0
65 H8 H H8 N N N 0
66 H9 H H9 N N N 0
67 IN IN IN N N N 0
68 NA N NA N N N 0
69 NB N NB N Y N 0
70 NC N NC N N N 0
71 ND N ND N Y N 0
72 O1A O O1A N N N 0
73 O1D O O1D N N N 0
74 O2A O O2A N N N 0
75 O2D O O2D N N N 0



3ZZ : 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 CMB C2B C C sing N N
2 CMA C3A C C sing N N
3 O1A CGA O C doub N N
4 CBB CAB C C doub N N
5 C2B C1B C C doub N Y
6 C2B C3B C C sing N Y
7 CHB C1B C C sing N N
8 CHB C4A C C doub N N
9 C3A C4A C C sing N N
10 C3A C2A C C doub N N
11 CGA O2A C O sing N N
12 CGA CBA C C sing N N
13 C1B NB C N sing N Y
14 C4A NA C N sing N N
15 C3B CAB C C sing N N
16 C3B C4B C C doub N Y
17 CAA C2A C C sing N N
18 CAA CBA C C sing N N
19 C2A C1A C C sing N N
20 NB C4B N C sing N Y
21 NB IN N IN sing N N
22 C4B CHC C C sing N N
23 NA C1A N C doub N N
24 NA IN N IN sing N N
25 C1A CHA C C sing N N
26 CHC C1C C C doub Z N
27 IN ND IN N sing N N
28 CHA C4D C C doub N N
29 C1C NC C N sing N N
30 C1C C2C C C sing N N
31 NC C4C N C sing N N
32 C4D ND C N sing N Y
33 C4D C3D C C sing N Y
34 ND C1D N C sing N Y
35 C2C CMC C C sing N N
36 C2C C3C C C doub N N
37 C4C C3C C C sing N N
38 C4C CHD C C sing N N
39 C3D CAD C C sing N N
40 C3D C2D C C doub N Y
41 C1D CHD C C doub Z N
42 C1D C2D C C sing N Y
43 CAD CBD C C sing N N
44 C3C CAC C C sing N N
45 CBD CGD C C sing N N
46 C2D CMD C C sing N N
47 O2D CGD O C doub N N
48 CGD O1D C O sing N N
49 CAC CBC C C doub N N
50 CHA H1 C H sing N N
51 CAA H2 C H sing N N
52 CAA H3 C H sing N N
53 CBA H4 C H sing N N
54 CBA H5 C H sing N N
55 O2A H6 O H sing N N
56 CMA H7 C H sing N N
57 CMA H8 C H sing N N
58 CMA H9 C H sing N N
59 CHB H10 C H sing N N
60 CMB H11 C H sing N N
61 CMB H12 C H sing N N
62 CMB H13 C H sing N N
63 CAB H14 C H sing N N
64 CBB H15 C H sing N N
65 CBB H16 C H sing N N
66 CHC H17 C H sing N N
67 CMC H18 C H sing N N
68 CMC H19 C H sing N N
69 CMC H20 C H sing N N
70 CAC H21 C H sing N N
71 CBC H22 C H sing N N
72 CBC H23 C H sing N N
73 CHD H24 C H sing N N
74 CMD H25 C H sing N N
75 CMD H26 C H sing N N
76 CMD H27 C H sing N N
77 CAD H28 C H sing N N
78 CAD H29 C H sing N N
79 CBD H30 C H sing N N
80 CBD H31 C H sing N N
81 O1D H32 O H sing N N
82 IN NC IN N sing N N



3ZZ : Used in PDB Entries

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