data_CCH # _chem_comp.id CCH _chem_comp.name "[7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H30 Fe N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CLOROCRUORO HEM" _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 618.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BEP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CCH FE FE FE ? 0 N N N N N N -5.682 57.053 20.852 0.944 0.406 -0.144 FE CCH 1 CCH NA "N A" N -1 1 N N S N N N -6.316 56.252 22.462 -0.888 1.432 0.071 NA CCH 2 CCH NB "N B" N 0 1 N N N N N N -6.673 58.634 21.535 1.963 2.247 -0.088 NB CCH 3 CCH NC "N C" N -1 1 Y N N N N N -4.990 57.858 19.291 2.786 -0.627 -0.232 NC CCH 4 CCH ND "N D" N 0 1 N N N N N N -4.535 55.386 20.404 -0.080 -1.434 -0.070 ND CCH 5 CCH C1A C1A C 0 1 N N N N N N -6.122 54.904 22.772 -2.115 0.861 0.176 C1A CCH 6 CCH CHA CHA C 0 1 N N N N N N -5.371 53.936 22.139 -2.327 -0.528 0.179 CHA CCH 7 CCH C4D C4D C 0 1 N N N N N N -4.681 54.142 20.976 -1.422 -1.596 0.056 C4D CCH 8 CCH C1B C1B C 0 1 N N N N N N -7.407 58.903 22.649 1.399 3.481 -0.043 C1B CCH 9 CCH CHB CHB C 0 1 N N N N N N -7.541 58.056 23.720 0.009 3.689 0.012 CHB CCH 10 CCH C4A C4A C 0 1 N N N N N N -7.081 56.768 23.501 -1.063 2.780 0.092 C4A CCH 11 CCH C1C C1C C 0 1 Y N N N N N -5.106 59.220 19.026 4.020 -0.067 -0.228 C1C CCH 12 CCH CHC CHC C 0 1 N N N N N N -5.942 60.100 19.679 4.239 1.321 -0.188 CHC CCH 13 CCH C4B C4B C 0 1 N N N N N N -6.775 59.741 20.714 3.343 2.417 -0.127 C4B CCH 14 CCH C1D C1D C 0 1 N N N N N N -3.928 55.181 19.190 0.470 -2.672 -0.175 C1D CCH 15 CCH CHD CHD C 0 1 N N N N N N -3.466 56.146 18.344 1.852 -2.890 -0.310 CHD CCH 16 CCH C4C C4C C 0 1 Y N N N N N -3.995 57.410 18.453 2.958 -2.008 -0.277 C4C CCH 17 CCH C2A C2A C 0 1 N N N N N N -6.556 54.678 24.129 -3.067 1.859 0.266 C2A CCH 18 CCH CAA CAA C 0 1 N N N N N N -6.538 53.263 24.740 -4.558 1.667 0.391 CAA CCH 19 CCH C3A C3A C 0 1 N N N N N N -7.234 55.769 24.517 -2.406 3.054 0.209 C3A CCH 20 CCH CMA CMA C 0 1 N N N N N N -8.153 55.959 25.738 -3.064 4.409 0.280 CMA CCH 21 CCH CBA CBA C 0 1 N N N N N N -5.577 53.098 25.936 -5.284 1.544 -0.946 CBA CCH 22 CCH CGA CGA C 0 1 N N N N N N -5.503 51.710 26.536 -6.779 1.259 -0.833 CGA CCH 23 CCH O1A O1A O -1 1 N N N N N N -6.360 51.401 27.423 -7.563 2.230 -0.852 O1A CCH 24 CCH O2A O2A O 0 1 N N N N N N -4.574 50.973 26.101 -7.142 0.069 -0.726 O2A CCH 25 CCH C2B C2B C 0 1 N N N N N N -7.924 60.255 22.567 2.402 4.451 -0.041 C2B CCH 26 CCH CMB CMB C 0 1 N N N N N N -8.722 60.965 23.678 2.222 5.945 0.002 CMB CCH 27 CCH C3B C3B C 0 1 N N N N N N -7.434 60.778 21.444 3.655 3.775 -0.105 C3B CCH 28 CCH CAB CAB C 0 1 N N N N N N -7.528 62.183 20.854 4.948 4.442 -0.127 CAB CCH 29 CCH OBB OBB O 0 1 N N N N N N -8.528 62.836 21.076 6.035 3.905 -0.142 OBB CCH 30 CCH C2C C2C C 0 1 Y N N N N N -4.356 59.534 17.833 4.985 -1.072 -0.259 C2C CCH 31 CCH CMC CMC C 0 1 N N N N N N -4.186 60.950 17.231 6.480 -0.891 -0.261 CMC CCH 32 CCH C3C C3C C 0 1 Y N N N N N -3.580 58.484 17.591 4.318 -2.318 -0.319 C3C CCH 33 CCH CAC CAC C 0 1 N N N N N N -2.401 58.343 16.632 5.023 -3.631 -0.334 CAC CCH 34 CCH CBC CBC C 0 1 N N N N N N -2.381 58.939 15.453 4.644 -4.853 -0.037 CBC CCH 35 CCH C2D C2D C 0 1 N N N N N N -3.538 53.793 19.072 -0.530 -3.614 -0.099 C2D CCH 36 CCH CMD CMD C 0 1 N N N N N N -2.908 53.206 17.792 -0.380 -5.113 -0.167 CMD CCH 37 CCH C3D C3D C 0 1 N N N N N N -4.004 53.158 20.148 -1.715 -2.947 0.032 C3D CCH 38 CCH CAD CAD C 0 1 N N N N N N -4.077 51.659 20.437 -3.084 -3.569 0.146 CAD CCH 39 CCH CBD CBD C 0 1 N N N N N N -3.012 51.254 21.456 -3.536 -3.826 1.581 CBD CCH 40 CCH CGD CGD C 0 1 N N N N N N -3.023 49.793 21.805 -4.984 -4.287 1.718 CGD CCH 41 CCH O1D O1D O -1 1 N N N N N N -2.295 49.478 22.791 -5.202 -5.512 1.817 O1D CCH 42 CCH O2D O2D O 0 1 N N N N N N -3.733 49.046 21.080 -5.878 -3.414 1.723 O2D CCH 43 CCH HHA HHA H 0 1 N N N N N N -5.325 52.955 22.589 -3.230 -0.788 0.289 HHA CCH 44 CCH HHB HHB H 0 1 N N N N N N -7.971 58.369 24.660 -0.250 4.597 -0.031 HHB CCH 45 CCH HHC HHC H 0 1 N N N N N N -5.943 61.132 19.360 5.148 1.579 -0.216 HHC CCH 46 CCH HHD HHD H 0 1 N N N N N N -2.706 55.923 17.609 2.092 -3.778 -0.525 HHD CCH 47 CCH HAA1 HAA1 H 0 0 N N N N N N -7.556 53.022 25.081 -4.950 2.413 0.894 HAA1 CCH 48 CCH HAA2 HAA2 H 0 0 N N N N N N -6.236 52.553 23.956 -4.739 0.859 0.920 HAA2 CCH 49 CCH HMA1 HMA1 H 0 0 N N N N N N -8.107 55.064 26.375 -3.851 4.425 -0.289 HMA1 CCH 50 CCH HMA2 HMA2 H 0 0 N N N N N N -7.821 56.836 26.313 -2.452 5.098 -0.021 HMA2 CCH 51 CCH HMA3 HMA3 H 0 0 N N N N N N -9.188 56.114 25.398 -3.327 4.594 1.196 HMA3 CCH 52 CCH HBA1 HBA1 H 0 0 N N N N N N -4.567 53.374 25.598 -4.866 0.820 -1.468 HBA1 CCH 53 CCH HBA2 HBA2 H 0 0 N N N N N N -5.901 53.791 26.727 -5.162 2.381 -1.451 HBA2 CCH 54 CCH HO1A HO1A H 0 0 N N N N N N -6.201 50.514 27.722 7.255 2.137 0.771 HO1A CCH 55 CCH HMB1 HMB1 H 0 0 N N N N N N -8.988 61.980 23.348 2.919 6.347 0.544 HMB1 CCH 56 CCH HMB2 HMB2 H 0 0 N N N N N N -9.640 60.397 23.890 1.362 6.168 0.392 HMB2 CCH 57 CCH HMB3 HMB3 H 0 0 N N N N N N -8.108 61.025 24.589 2.268 6.304 -0.899 HMB3 CCH 58 CCH HAB HAB H 0 1 N N N N N N -6.725 62.586 20.254 4.948 5.383 -0.140 HAB CCH 59 CCH HMC1 HMC1 H 0 0 N N N N N N -3.403 61.492 17.782 6.904 -1.623 0.215 HMC1 CCH 60 CCH HMC2 HMC2 H 0 0 N N N N N N -3.899 60.866 16.173 6.717 -0.059 0.178 HMC2 CCH 61 CCH HMC3 HMC3 H 0 0 N N N N N N -5.136 61.499 17.311 6.804 -0.873 -1.177 HMC3 CCH 62 CCH HAC HAC H 0 1 N N N N N N -1.557 57.737 16.926 5.912 -3.609 -0.649 HAC CCH 63 CCH HBC1 HBC1 H 0 0 N N N N N N -1.529 58.816 14.800 5.242 -5.571 -0.163 HBC1 CCH 64 CCH HBC2 HBC2 H 0 0 N N N N N N -3.216 59.549 15.142 3.794 -5.010 0.337 HBC2 CCH 65 CCH HMD1 HMD1 H 0 0 N N N N N N -2.699 52.137 17.943 -0.960 -5.534 0.488 HMD1 CCH 66 CCH HMD2 HMD2 H 0 0 N N N N N N -3.606 53.328 16.951 0.536 -5.369 0.023 HMD2 CCH 67 CCH HMD3 HMD3 H 0 0 N N N N N N -1.970 53.735 17.569 -0.621 -5.423 -1.055 HMD3 CCH 68 CCH HAD1 HAD1 H 0 0 N N N N N N -5.072 51.416 20.838 -3.107 -4.418 -0.347 HAD1 CCH 69 CCH HAD2 HAD2 H 0 0 N N N N N N -3.913 51.102 19.502 -3.744 -2.986 -0.289 HAD2 CCH 70 CCH HBD1 HBD1 H 0 0 N N N N N N -2.024 51.503 21.041 -3.420 -2.998 2.103 HBD1 CCH 71 CCH HBD2 HBD2 H 0 0 N N N N N N -3.178 51.831 22.378 -2.950 -4.511 1.979 HBD2 CCH 72 CCH HO1D HO1D H 0 0 N N N N N N -2.347 48.541 22.937 6.714 1.390 -3.396 HO1D CCH 73 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CCH FE NA SING N N 1 Y N CCH FE NB SING N N 2 Y N CCH FE NC SING N N 3 Y N CCH FE ND SING N N 4 Y N CCH NA C1A SING N N 5 N N CCH NA C4A SING N N 6 N N CCH NB C1B DOUB N N 7 N N CCH NB C4B SING N N 8 N N CCH NC C1C SING Y N 9 N N CCH NC C4C SING Y N 10 N N CCH ND C4D DOUB N N 11 N N CCH ND C1D SING N N 12 N N CCH C1A CHA DOUB N N 13 N N CCH C1A C2A SING N N 14 N N CCH CHA C4D SING N N 15 N N CCH CHA HHA SING N N 16 N N CCH C4D C3D SING N N 17 N N CCH C1B CHB SING N N 18 N N CCH C1B C2B SING N N 19 N N CCH CHB C4A DOUB N N 20 N N CCH CHB HHB SING N N 21 N N CCH C4A C3A SING N N 22 N N CCH C1C CHC SING N N 23 N N CCH C1C C2C DOUB Y N 24 N N CCH CHC C4B DOUB N N 25 N N CCH CHC HHC SING N N 26 N N CCH C4B C3B SING N N 27 N N CCH C1D CHD DOUB N N 28 N N CCH C1D C2D SING N N 29 N N CCH CHD C4C SING N N 30 N N CCH CHD HHD SING N N 31 N N CCH C4C C3C DOUB Y N 32 N N CCH C2A CAA SING N N 33 N N CCH C2A C3A DOUB N N 34 N N CCH CAA CBA SING N N 35 N N CCH CAA HAA1 SING N N 36 N N CCH CAA HAA2 SING N N 37 N N CCH C3A CMA SING N N 38 N N CCH CMA HMA1 SING N N 39 N N CCH CMA HMA2 SING N N 40 N N CCH CMA HMA3 SING N N 41 N N CCH CBA CGA SING N N 42 N N CCH CBA HBA1 SING N N 43 N N CCH CBA HBA2 SING N N 44 N N CCH CGA O1A SING N N 45 N N CCH CGA O2A DOUB N N 46 N N CCH O1A HO1A SING N N 47 N N CCH C2B CMB SING N N 48 N N CCH C2B C3B DOUB N N 49 N N CCH CMB HMB1 SING N N 50 N N CCH CMB HMB2 SING N N 51 N N CCH CMB HMB3 SING N N 52 N N CCH C3B CAB SING N N 53 N N CCH CAB OBB DOUB N N 54 N N CCH CAB HAB SING N N 55 N N CCH C2C CMC SING N N 56 N N CCH C2C C3C SING Y N 57 N N CCH CMC HMC1 SING N N 58 N N CCH CMC HMC2 SING N N 59 N N CCH CMC HMC3 SING N N 60 N N CCH C3C CAC SING N N 61 N N CCH CAC CBC DOUB N N 62 N N CCH CAC HAC SING N N 63 N N CCH CBC HBC1 SING N N 64 N N CCH CBC HBC2 SING N N 65 N N CCH C2D CMD SING N N 66 N N CCH C2D C3D DOUB N N 67 N N CCH CMD HMD1 SING N N 68 N N CCH CMD HMD2 SING N N 69 N N CCH CMD HMD3 SING N N 70 N N CCH C3D CAD SING N N 71 N N CCH CAD CBD SING N N 72 N N CCH CAD HAD1 SING N N 73 N N CCH CAD HAD2 SING N N 74 N N CCH CBD CGD SING N N 75 N N CCH CBD HBD1 SING N N 76 N N CCH CBD HBD2 SING N N 77 N N CCH CGD O1D SING N N 78 N N CCH CGD O2D DOUB N N 79 N N CCH O1D HO1D SING N N 80 N N # 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 CCH InChI InChI 1.06 "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;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;" CCH InChIKey InChI 1.06 DQEQQOZHKXGGJW-HLHPXMICSA-L CCH SMILES_CANONICAL CACTVS 3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C" CCH SMILES CACTVS 3.385 "CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C" CCH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C" CCH SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CCH _pdbx_chem_comp_synonyms.name "CLOROCRUORO HEM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 CCH FE 6 octahedron octahedral OCT FindGeo 1BEP 1 CCH FE 6 octahedral octahedral OCT MetalCoord 1BEP # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id CCH _pdbx_chem_comp_atom_coordination_sphere.atom_id FE _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Fe,N,N,N,N,N,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1BEP # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id CCH _pdbx_chem_comp_pcm.modified_residue_id HIS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom FE _pdbx_chem_comp_pcm.modified_residue_id_linking_atom NE2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CCH "Modify synonyms" 2021-03-01 PDBE CCH "Modify descriptor" 2023-09-23 RCSB CCH "Other modification" 2026-07-17 RCSB CCH "Other modification" 2026-07-31 RCSB #