data_HEB
# 
_chem_comp.id                                    HEB 
_chem_comp.name                                  "HEME B/C" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H34 Fe N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        618.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEB 
_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        1QQ3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
HEB FE   FE    FE 0 0 N N N -6.471  7.011  2.161  ? ? ? FE   HEB 1  
HEB CHA  CHA   C  0 1 Y N N -9.567  7.713  3.487  ? ? ? CHA  HEB 2  
HEB CHB  CHB   C  0 1 Y N N -5.834  4.834  4.767  ? ? ? CHB  HEB 3  
HEB CHC  CHC   C  0 1 Y N N -3.429  6.418  0.822  ? ? ? CHC  HEB 4  
HEB CHD  CHD   C  0 1 Y N N -7.214  9.142  -0.576 ? ? ? CHD  HEB 5  
HEB NA   "N A" N  0 1 Y N N -7.504  6.410  3.848  ? ? ? NA   HEB 6  
HEB C1A  C1A   C  0 1 Y N N -8.732  6.861  4.191  ? ? ? C1A  HEB 7  
HEB C2A  C2A   C  0 1 Y N N -9.087  6.256  5.449  ? ? ? C2A  HEB 8  
HEB C3A  C3A   C  0 1 Y N N -8.074  5.380  5.782  ? ? ? C3A  HEB 9  
HEB C4A  C4A   C  0 1 Y N N -7.053  5.510  4.768  ? ? ? C4A  HEB 10 
HEB CMA  CMA   C  0 1 N N N -8.051  4.405  6.934  ? ? ? CMA  HEB 11 
HEB CAA  CAA   C  0 1 N N N -10.322 6.609  6.244  ? ? ? CAA  HEB 12 
HEB CBA  CBA   C  0 1 N N N -11.667 6.389  5.527  ? ? ? CBA  HEB 13 
HEB CGA  CGA   C  0 1 N N N -12.506 7.661  5.532  ? ? ? CGA  HEB 14 
HEB O1A  O1A   O  0 1 N N N -12.517 8.341  6.581  ? ? ? O1A  HEB 15 
HEB O2A  O2A   O  0 1 N N N -13.081 7.951  4.466  ? ? ? O2A  HEB 16 
HEB NB   "N B" N  0 1 Y N N -4.893  5.907  2.731  ? ? ? NB   HEB 17 
HEB C1B  C1B   C  0 1 Y N N -4.846  5.067  3.807  ? ? ? C1B  HEB 18 
HEB C2B  C2B   C  0 1 N N N -3.564  4.408  3.778  ? ? ? C2B  HEB 19 
HEB C3B  C3B   C  0 1 N N N -2.878  4.903  2.689  ? ? ? C3B  HEB 20 
HEB C4B  C4B   C  0 1 Y N N -3.759  5.804  2.010  ? ? ? C4B  HEB 21 
HEB CMB  CMB   C  0 1 N N N -3.115  3.339  4.739  ? ? ? CMB  HEB 22 
HEB CAB  CAB   C  0 1 N N N -1.460  4.635  2.259  ? ? ? CAB  HEB 23 
HEB CBB  CBB   C  0 1 N N N -1.261  3.283  1.606  ? ? ? CBB  HEB 24 
HEB NC   "N C" N  0 1 Y N N -5.508  7.652  0.444  ? ? ? NC   HEB 25 
HEB C1C  C1C   C  0 1 Y N N -4.244  7.279  0.147  ? ? ? C1C  HEB 26 
HEB C2C  C2C   C  0 1 Y N N -3.816  7.940  -1.047 ? ? ? C2C  HEB 27 
HEB C3C  C3C   C  0 1 Y N N -4.875  8.720  -1.440 ? ? ? C3C  HEB 28 
HEB C4C  C4C   C  0 1 Y N N -5.963  8.532  -0.507 ? ? ? C4C  HEB 29 
HEB CMC  CMC   C  0 1 N N N -2.465  7.744  -1.682 ? ? ? CMC  HEB 30 
HEB CAC  CAC   C  0 1 N N N -4.868  9.678  -2.609 ? ? ? CAC  HEB 31 
HEB CBC  CBC   C  0 1 N N N -4.904  9.203  -3.871 ? ? ? CBC  HEB 32 
HEB ND   "N D" N  0 1 Y N N -8.114  8.165  1.538  ? ? ? ND   HEB 33 
HEB C1D  C1D   C  0 1 Y N N -8.201  8.921  0.393  ? ? ? C1D  HEB 34 
HEB C2D  C2D   C  0 1 N N N -9.534  9.483  0.362  ? ? ? C2D  HEB 35 
HEB C3D  C3D   C  0 1 N N N -10.179 9.090  1.512  ? ? ? C3D  HEB 36 
HEB C4D  C4D   C  0 1 Y N N -9.267  8.259  2.249  ? ? ? C4D  HEB 37 
HEB CMD  CMD   C  0 1 N N N -10.121 10.366 -0.705 ? ? ? CMD  HEB 38 
HEB CAD  CAD   C  0 1 N N N -11.573 9.487  1.948  ? ? ? CAD  HEB 39 
HEB CBD  CBD   C  0 1 N N N -12.657 8.578  1.374  ? ? ? CBD  HEB 40 
HEB CGD  CGD   C  0 1 N N N -14.054 9.166  1.513  ? ? ? CGD  HEB 41 
HEB O1D  O1D   O  0 1 N N N -14.143 10.365 1.858  ? ? ? O1D  HEB 42 
HEB O2D  O2D   O  0 1 N N N -15.007 8.429  1.185  ? ? ? O2D  HEB 43 
HEB HHA  HHA   H  0 1 N N N -10.527 7.936  3.906  ? ? ? HHA  HEB 44 
HEB HHB  HHB   H  0 1 N N N -5.630  4.139  5.562  ? ? ? HHB  HEB 45 
HEB HHC  HHC   H  0 1 N N N -2.486  6.213  0.361  ? ? ? HHC  HEB 46 
HEB HHD  HHD   H  0 1 N N N -7.419  9.802  -1.404 ? ? ? HHD  HEB 47 
HEB HMA1 1HMA  H  0 0 N N N -9.047  4.276  7.355  ? ? ? HMA1 HEB 48 
HEB HMA2 2HMA  H  0 0 N N N -7.711  3.433  6.574  ? ? ? HMA2 HEB 49 
HEB HMA3 3HMA  H  0 0 N N N -7.370  4.763  7.705  ? ? ? HMA3 HEB 50 
HEB HAA1 1HAA  H  0 0 N N N -10.346 6.100  7.206  ? ? ? HAA1 HEB 51 
HEB HAA2 2HAA  H  0 0 N N N -10.223 7.676  6.436  ? ? ? HAA2 HEB 52 
HEB HBA1 1HBA  H  0 0 N N N -12.244 5.635  6.038  ? ? ? HBA1 HEB 53 
HEB HBA2 2HBA  H  0 0 N N N -11.528 6.031  4.504  ? ? ? HBA2 HEB 54 
HEB H2A  H2A   H  0 1 N N N -13.604 8.744  4.469  ? ? ? H2A  HEB 55 
HEB HMB1 1HMB  H  0 0 N N N -2.230  2.838  4.362  ? ? ? HMB1 HEB 56 
HEB HMB2 2HMB  H  0 0 N N N -2.893  3.786  5.708  ? ? ? HMB2 HEB 57 
HEB HMB3 3HMB  H  0 0 N N N -3.908  2.604  4.853  ? ? ? HMB3 HEB 58 
HEB HAB  HAB   H  0 1 N N N -1.112  5.353  1.531  ? ? ? HAB  HEB 59 
HEB HAB2 2HAB  H  0 0 N N N -0.759  4.762  3.117  ? ? ? HAB2 HEB 60 
HEB HBB1 1HBB  H  0 0 N N N -0.205  3.148  1.373  ? ? ? HBB1 HEB 61 
HEB HBB2 2HBB  H  0 0 N N N -1.616  2.477  2.242  ? ? ? HBB2 HEB 62 
HEB HBB3 3HBB  H  0 0 N N N -1.839  3.322  0.683  ? ? ? HBB3 HEB 63 
HEB HMC1 1HMC  H  0 0 N N N -2.250  6.671  -1.771 ? ? ? HMC1 HEB 64 
HEB HMC2 2HMC  H  0 0 N N N -2.435  8.217  -2.654 ? ? ? HMC2 HEB 65 
HEB HMC3 3HMC  H  0 0 N N N -1.705  8.188  -1.040 ? ? ? HMC3 HEB 66 
HEB HAC  HAC   H  0 1 N N N -5.156  10.703 -2.436 ? ? ? HAC  HEB 67 
HEB HBC1 1HBC  H  0 0 N N N -4.489  8.237  -4.112 ? ? ? HBC1 HEB 68 
HEB HBC2 2HBC  H  0 0 N N N -5.291  9.820  -4.664 ? ? ? HBC2 HEB 69 
HEB HMD1 1HMD  H  0 0 N N N -9.963  11.405 -0.428 ? ? ? HMD1 HEB 70 
HEB HMD2 2HMD  H  0 0 N N N -9.668  10.168 -1.675 ? ? ? HMD2 HEB 71 
HEB HMD3 3HMD  H  0 0 N N N -11.191 10.183 -0.766 ? ? ? HMD3 HEB 72 
HEB HAD1 1HAD  H  0 0 N N N -11.685 9.456  3.037  ? ? ? HAD1 HEB 73 
HEB HAD2 2HAD  H  0 0 N N N -11.744 10.512 1.619  ? ? ? HAD2 HEB 74 
HEB HBD1 1HBD  H  0 0 N N N -12.487 8.446  0.316  ? ? ? HBD1 HEB 75 
HEB HBD2 2HBD  H  0 0 N N N -12.610 7.614  1.886  ? ? ? HBD2 HEB 76 
HEB H2D  H2D   H  0 1 N N N -15.878 8.796  1.271  ? ? ? H2D  HEB 77 
# 
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 
HEB FE  NA   SING N N 1  
HEB FE  NB   SING N N 2  
HEB FE  NC   SING N N 3  
HEB FE  ND   SING N N 4  
HEB CHA C1A  DOUB Y N 5  
HEB CHA C4D  SING Y N 6  
HEB CHA HHA  SING N N 7  
HEB CHB C4A  DOUB Y N 8  
HEB CHB C1B  SING Y N 9  
HEB CHB HHB  SING N N 10 
HEB CHC C4B  DOUB Y N 11 
HEB CHC C1C  SING Y N 12 
HEB CHC HHC  SING N N 13 
HEB CHD C4C  SING Y N 14 
HEB CHD C1D  DOUB Y N 15 
HEB CHD HHD  SING N N 16 
HEB NA  C1A  SING Y N 17 
HEB NA  C4A  SING Y N 18 
HEB C1A C2A  SING Y N 19 
HEB C2A C3A  DOUB Y N 20 
HEB C2A CAA  SING N N 21 
HEB C3A C4A  SING Y N 22 
HEB C3A CMA  SING N N 23 
HEB CMA HMA1 SING N N 24 
HEB CMA HMA2 SING N N 25 
HEB CMA HMA3 SING N N 26 
HEB CAA CBA  SING N N 27 
HEB CAA HAA1 SING N N 28 
HEB CAA HAA2 SING N N 29 
HEB CBA CGA  SING N N 30 
HEB CBA HBA1 SING N N 31 
HEB CBA HBA2 SING N N 32 
HEB CGA O1A  DOUB N N 33 
HEB CGA O2A  SING N N 34 
HEB O2A H2A  SING N N 35 
HEB NB  C1B  DOUB Y N 36 
HEB NB  C4B  SING Y N 37 
HEB C1B C2B  SING N N 38 
HEB C2B C3B  DOUB N N 39 
HEB C2B CMB  SING N N 40 
HEB C3B C4B  SING N N 41 
HEB C3B CAB  SING N N 42 
HEB CMB HMB1 SING N N 43 
HEB CMB HMB2 SING N N 44 
HEB CMB HMB3 SING N N 45 
HEB CAB CBB  SING N N 46 
HEB CAB HAB  SING N N 47 
HEB CAB HAB2 SING N N 48 
HEB CBB HBB1 SING N N 49 
HEB CBB HBB2 SING N N 50 
HEB CBB HBB3 SING N N 51 
HEB NC  C1C  SING Y N 52 
HEB NC  C4C  SING Y N 53 
HEB C1C C2C  DOUB Y N 54 
HEB C2C C3C  SING Y N 55 
HEB C2C CMC  SING N N 56 
HEB C3C C4C  DOUB Y N 57 
HEB C3C CAC  SING N N 58 
HEB CMC HMC1 SING N N 59 
HEB CMC HMC2 SING N N 60 
HEB CMC HMC3 SING N N 61 
HEB CAC CBC  DOUB N N 62 
HEB CAC HAC  SING N N 63 
HEB CBC HBC1 SING N N 64 
HEB CBC HBC2 SING N N 65 
HEB ND  C1D  SING Y N 66 
HEB ND  C4D  DOUB Y N 67 
HEB C1D C2D  SING N N 68 
HEB C2D C3D  DOUB N N 69 
HEB C2D CMD  SING N N 70 
HEB C3D C4D  SING N N 71 
HEB C3D CAD  SING N N 72 
HEB CMD HMD1 SING N N 73 
HEB CMD HMD2 SING N N 74 
HEB CMD HMD3 SING N N 75 
HEB CAD CBD  SING N N 76 
HEB CAD HAD1 SING N N 77 
HEB CAD HAD2 SING N N 78 
HEB CBD CGD  SING N N 79 
HEB CBD HBD1 SING N N 80 
HEB CBD HBD2 SING N N 81 
HEB CGD O1D  DOUB N N 82 
HEB CGD O2D  SING N N 83 
HEB O2D H2D  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 
HEB InChI            InChI                1.02b 
;InChI=1/C34H36N4O4.Fe/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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;/fC34H34N4O4.Fe/h39,41H;/q-2;m/rC34H34FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h8,13-16H,2,7,9-12H2,1,3-6H3,(H,40,41)(H,42,43)/f/h40,42H
;
HEB InChIKey         InChI                1.02b NEGHHAJBRZGUAY-ICENSXKYDL 
HEB SMILES_CANONICAL CACTVS               3.341 CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O 
HEB SMILES           CACTVS               3.341 CCC1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O 
HEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C 
HEB SMILES           "OpenEye OEToolkits" 1.5.0 CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C 
# 
