data_MBV
# 
_chem_comp.id                                    MBV 
_chem_comp.name                                  "MESOBILIVERDIN IV ALPHA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        586.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MBV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1HE3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MBV O1   O1   O 0 1 N N N 17.454 -13.258 1.856  ? ? ? O1   MBV 1  
MBV C1   C1   C 0 1 N N N 16.197 -13.179 2.019  ? ? ? C1   MBV 2  
MBV N1   N1   N 0 1 N N N 15.515 -12.668 3.197  ? ? ? N1   MBV 3  
MBV C4   C4   C 0 1 N N N 14.081 -12.655 2.906  ? ? ? C4   MBV 4  
MBV C2   C2   C 0 1 N N N 15.195 -13.445 1.053  ? ? ? C2   MBV 5  
MBV C3   C3   C 0 1 N N N 13.874 -13.050 1.646  ? ? ? C3   MBV 6  
MBV C1A  C1A  C 0 1 N N N 15.394 -14.096 -0.276 ? ? ? C1A  MBV 7  
MBV C2A  C2A  C 0 1 N N N 12.541 -13.138 0.957  ? ? ? C2A  MBV 8  
MBV C5   C5   C 0 1 N N N 13.154 -12.070 3.856  ? ? ? C5   MBV 9  
MBV C6   C6   C 0 1 N N N 13.398 -11.576 5.070  ? ? ? C6   MBV 10 
MBV N2   N2   N 0 1 N N N 14.719 -11.543 5.703  ? ? ? N2   MBV 11 
MBV C9   C9   C 0 1 N N N 14.505 -10.923 7.003  ? ? ? C9   MBV 12 
MBV C7   C7   C 0 1 N N N 12.408 -10.968 6.016  ? ? ? C7   MBV 13 
MBV C8   C8   C 0 1 N N N 13.047 -10.591 7.132  ? ? ? C8   MBV 14 
MBV C1B  C1B  C 0 1 N N N 10.946 -10.814 5.744  ? ? ? C1B  MBV 15 
MBV C6B  C6B  C 0 1 N N N 12.438 -9.940  8.337  ? ? ? C6B  MBV 16 
MBV C10  C10  C 0 1 N N N 15.439 -10.685 7.932  ? ? ? C10  MBV 17 
MBV C11  C11  C 0 1 Y N N 16.883 -10.965 7.760  ? ? ? C11  MBV 18 
MBV N3   N3   N 0 1 Y N N 17.616 -11.374 6.568  ? ? ? N3   MBV 19 
MBV C14  C14  C 0 1 Y N N 19.012 -11.506 6.974  ? ? ? C14  MBV 20 
MBV C12  C12  C 0 1 Y N N 17.746 -10.861 8.773  ? ? ? C12  MBV 21 
MBV C13  C13  C 0 1 Y N N 19.117 -11.210 8.267  ? ? ? C13  MBV 22 
MBV C6C  C6C  C 0 1 N N N 17.415 -10.456 10.221 ? ? ? C6C  MBV 23 
MBV C1C  C1C  C 0 1 N N N 20.355 -11.211 9.110  ? ? ? C1C  MBV 24 
MBV C15  C15  C 0 1 N N N 19.961 -11.902 5.985  ? ? ? C15  MBV 25 
MBV C16  C16  C 0 1 N N N 20.316 -13.057 5.411  ? ? ? C16  MBV 26 
MBV N4   N4   N 0 1 N N N 19.500 -13.961 4.827  ? ? ? N4   MBV 27 
MBV C19  C19  C 0 1 N N N 20.240 -15.011 4.357  ? ? ? C19  MBV 28 
MBV C17  C17  C 0 1 N N N 21.682 -13.663 5.256  ? ? ? C17  MBV 29 
MBV C18  C18  C 0 1 N N N 21.652 -14.754 4.670  ? ? ? C18  MBV 30 
MBV C2D  C2D  C 0 1 N N N 22.993 -13.159 5.687  ? ? ? C2D  MBV 31 
MBV C1D  C1D  C 0 1 N N N 22.743 -15.804 4.243  ? ? ? C1D  MBV 32 
MBV O20  O20  O 0 1 N N N 19.834 -16.036 3.759  ? ? ? O20  MBV 33 
MBV C3A  C3A  C 0 1 N N N 11.845 -14.474 1.175  ? ? ? C3A  MBV 34 
MBV C2B  C2B  C 0 1 N N N 10.723 -10.040 4.455  ? ? ? C2B  MBV 35 
MBV C3B  C3B  C 0 1 N N N 9.953  -10.843 3.436  ? ? ? C3B  MBV 36 
MBV O4B  O4B  O 0 1 N N N 9.242  -11.790 4.061  ? ? ? O4B  MBV 37 
MBV O5B  O5B  O 0 1 N N N 9.826  -10.547 2.268  ? ? ? O5B  MBV 38 
MBV C2C  C2C  C 0 1 N N N 21.343 -10.238 8.483  ? ? ? C2C  MBV 39 
MBV C3C  C3C  C 0 1 N N N 22.702 -10.894 8.498  ? ? ? C3C  MBV 40 
MBV O4C  O4C  O 0 1 N N N 22.924 -11.459 7.304  ? ? ? O4C  MBV 41 
MBV O5C  O5C  O 0 1 N N N 23.313 -11.195 9.502  ? ? ? O5C  MBV 42 
MBV C3D  C3D  C 0 1 N N N 24.106 -12.592 4.811  ? ? ? C3D  MBV 43 
MBV HN1  HN1  H 0 1 N N N 15.960 -12.373 4.066  ? ? ? HN1  MBV 44 
MBV H1A1 1H1A H 0 0 N N N 14.605 -14.305 -1.036 ? ? ? H1A1 MBV 45 
MBV H1A2 2H1A H 0 0 N N N 16.181 -13.504 -0.798 ? ? ? H1A2 MBV 46 
MBV H1A3 3H1A H 0 0 N N N 15.898 -15.069 -0.073 ? ? ? H1A3 MBV 47 
MBV H2A1 1H2A H 0 0 N N N 11.880 -12.291 1.258  ? ? ? H2A1 MBV 48 
MBV H2A2 2H2A H 0 0 N N N 12.639 -12.913 -0.130 ? ? ? H2A2 MBV 49 
MBV HC5  HC5  H 0 1 N N N 12.081 -11.986 3.614  ? ? ? HC5  MBV 50 
MBV H1B1 1H1B H 0 0 N N N 10.420 -11.797 5.733  ? ? ? H1B1 MBV 51 
MBV H1B2 2H1B H 0 0 N N N 10.410 -10.349 6.604  ? ? ? H1B2 MBV 52 
MBV H6B1 1H6B H 0 0 N N N 11.354 -9.693  8.432  ? ? ? H6B1 MBV 53 
MBV H6B2 2H6B H 0 0 N N N 12.710 -10.565 9.219  ? ? ? H6B2 MBV 54 
MBV H6B3 3H6B H 0 0 N N N 13.005 -8.998  8.521  ? ? ? H6B3 MBV 55 
MBV H10  H10  H 0 1 N N N 15.012 -10.251 8.852  ? ? ? H10  MBV 56 
MBV HN3  HN3  H 0 1 N N N 17.230 -11.535 5.637  ? ? ? HN3  MBV 57 
MBV H6C1 1H6C H 0 0 N N N 18.135 -10.369 11.067 ? ? ? H6C1 MBV 58 
MBV H6C2 2H6C H 0 0 N N N 16.889 -9.474  10.157 ? ? ? H6C2 MBV 59 
MBV H6C3 3H6C H 0 0 N N N 16.614 -11.152 10.564 ? ? ? H6C3 MBV 60 
MBV H1C1 1H1C H 0 0 N N N 20.148 -10.987 10.182 ? ? ? H1C1 MBV 61 
MBV H1C2 2H1C H 0 0 N N N 20.782 -12.231 9.251  ? ? ? H1C2 MBV 62 
MBV H15  H15  H 0 1 N N N 20.585 -11.104 5.548  ? ? ? H15  MBV 63 
MBV HN4  HN4  H 0 1 N N N 18.487 -13.866 4.752  ? ? ? HN4  MBV 64 
MBV H2D1 1H2D H 0 0 N N N 23.458 -13.984 6.275  ? ? ? H2D1 MBV 65 
MBV H2D2 2H2D H 0 0 N N N 22.782 -12.379 6.455  ? ? ? H2D2 MBV 66 
MBV H1D1 1H1D H 0 0 N N N 23.814 -15.608 4.480  ? ? ? H1D1 MBV 67 
MBV H1D2 2H1D H 0 0 N N N 22.461 -16.799 4.659  ? ? ? H1D2 MBV 68 
MBV H1D3 3H1D H 0 0 N N N 22.649 -15.989 3.147  ? ? ? H1D3 MBV 69 
MBV H3A1 1H3A H 0 0 N N N 10.856 -14.539 0.663  ? ? ? H3A1 MBV 70 
MBV H3A2 2H3A H 0 0 N N N 12.505 -15.320 0.873  ? ? ? H3A2 MBV 71 
MBV H3A3 3H3A H 0 0 N N N 11.746 -14.698 2.262  ? ? ? H3A3 MBV 72 
MBV H2B1 1H2B H 0 0 N N N 10.230 -9.059  4.652  ? ? ? H2B1 MBV 73 
MBV H2B2 2H2B H 0 0 N N N 11.687 -9.671  4.033  ? ? ? H2B2 MBV 74 
MBV H4B  H4B  H 0 1 N N N 8.757  -12.295 3.419  ? ? ? H4B  MBV 75 
MBV H2C1 1H2C H 0 0 N N N 21.034 -9.901  7.465  ? ? ? H2C1 MBV 76 
MBV H2C2 2H2C H 0 0 N N N 21.338 -9.237  8.975  ? ? ? H2C2 MBV 77 
MBV H4C  H4C  H 0 1 N N N 23.779 -11.872 7.313  ? ? ? H4C  MBV 78 
MBV H3D1 1H3D H 0 0 N N N 25.101 -12.209 5.138  ? ? ? H3D1 MBV 79 
MBV H3D2 2H3D H 0 0 N N N 24.316 -13.372 4.043  ? ? ? H3D2 MBV 80 
MBV H3D3 3H3D H 0 0 N N N 23.640 -11.766 4.223  ? ? ? H3D3 MBV 81 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MBV O1  C1   DOUB N N 1  
MBV C1  N1   SING N N 2  
MBV C1  C2   SING N N 3  
MBV N1  C4   SING N N 4  
MBV N1  HN1  SING N N 5  
MBV C4  C3   SING N N 6  
MBV C4  C5   DOUB N Z 7  
MBV C2  C3   DOUB N N 8  
MBV C2  C1A  SING N N 9  
MBV C3  C2A  SING N N 10 
MBV C1A H1A1 SING N N 11 
MBV C1A H1A2 SING N N 12 
MBV C1A H1A3 SING N N 13 
MBV C2A C3A  SING N N 14 
MBV C2A H2A1 SING N N 15 
MBV C2A H2A2 SING N N 16 
MBV C5  C6   SING N N 17 
MBV C5  HC5  SING N N 18 
MBV C6  N2   DOUB N N 19 
MBV C6  C7   SING N N 20 
MBV N2  C9   SING N N 21 
MBV C9  C8   SING N N 22 
MBV C9  C10  DOUB N Z 23 
MBV C7  C8   DOUB N N 24 
MBV C7  C1B  SING N N 25 
MBV C8  C6B  SING N N 26 
MBV C1B C2B  SING N N 27 
MBV C1B H1B1 SING N N 28 
MBV C1B H1B2 SING N N 29 
MBV C6B H6B1 SING N N 30 
MBV C6B H6B2 SING N N 31 
MBV C6B H6B3 SING N N 32 
MBV C10 C11  SING N N 33 
MBV C10 H10  SING N N 34 
MBV C11 N3   SING Y N 35 
MBV C11 C12  DOUB Y N 36 
MBV N3  C14  SING Y N 37 
MBV N3  HN3  SING N N 38 
MBV C14 C13  DOUB Y N 39 
MBV C14 C15  SING N N 40 
MBV C12 C13  SING Y N 41 
MBV C12 C6C  SING N N 42 
MBV C13 C1C  SING N N 43 
MBV C6C H6C1 SING N N 44 
MBV C6C H6C2 SING N N 45 
MBV C6C H6C3 SING N N 46 
MBV C1C C2C  SING N N 47 
MBV C1C H1C1 SING N N 48 
MBV C1C H1C2 SING N N 49 
MBV C15 C16  DOUB N Z 50 
MBV C15 H15  SING N N 51 
MBV C16 N4   SING N N 52 
MBV C16 C17  SING N N 53 
MBV N4  C19  SING N N 54 
MBV N4  HN4  SING N N 55 
MBV C19 C18  SING N N 56 
MBV C19 O20  DOUB N N 57 
MBV C17 C18  DOUB N N 58 
MBV C17 C2D  SING N N 59 
MBV C18 C1D  SING N N 60 
MBV C2D C3D  SING N N 61 
MBV C2D H2D1 SING N N 62 
MBV C2D H2D2 SING N N 63 
MBV C1D H1D1 SING N N 64 
MBV C1D H1D2 SING N N 65 
MBV C1D H1D3 SING N N 66 
MBV C3A H3A1 SING N N 67 
MBV C3A H3A2 SING N N 68 
MBV C3A H3A3 SING N N 69 
MBV C2B C3B  SING N N 70 
MBV C2B H2B1 SING N N 71 
MBV C2B H2B2 SING N N 72 
MBV C3B O4B  SING N N 73 
MBV C3B O5B  DOUB N N 74 
MBV O4B H4B  SING N N 75 
MBV C2C C3C  SING N N 76 
MBV C2C H2C1 SING N N 77 
MBV C2C H2C2 SING N N 78 
MBV C3C O4C  SING N N 79 
MBV C3C O5C  DOUB N N 80 
MBV O4C H4C  SING N N 81 
MBV C3D H3D1 SING N N 82 
MBV C3D H3D2 SING N N 83 
MBV C3D H3D3 SING N N 84 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MBV InChI            InChI                1.02b 
InChI=1/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-/f/h36-38,40H 
MBV InChIKey         InChI                1.02b OJKQMHYPQBCGFM-IKLWAGNKDF 
MBV SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O 
MBV SMILES           CACTVS               3.341 CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O 
MBV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C 
MBV SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           MBV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(Z)-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-3-yl]propanoic acid" 
# 
