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 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-09-23 _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 Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1BEP _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 CCH FE FE FE 0 0 N N N -5.682 57.053 20.852 ? ? ? FE CCH 1 CCH NA "N A" N 0 1 N N S -6.316 56.252 22.462 ? ? ? NA CCH 2 CCH NB "N B" N 0 1 N N N -6.673 58.634 21.535 ? ? ? NB CCH 3 CCH NC "N C" N 0 1 Y N N -4.990 57.858 19.291 ? ? ? NC CCH 4 CCH ND "N D" N 0 1 N N N -4.535 55.386 20.404 ? ? ? ND CCH 5 CCH C1A C1A C 0 1 N N N -6.122 54.904 22.772 ? ? ? C1A CCH 6 CCH CHA CHA C 0 1 N N N -5.371 53.936 22.139 ? ? ? CHA CCH 7 CCH C4D C4D C 0 1 N N N -4.681 54.142 20.976 ? ? ? C4D CCH 8 CCH C1B C1B C 0 1 N N N -7.407 58.903 22.649 ? ? ? C1B CCH 9 CCH CHB CHB C 0 1 N N N -7.541 58.056 23.720 ? ? ? CHB CCH 10 CCH C4A C4A C 0 1 N N N -7.081 56.768 23.501 ? ? ? C4A CCH 11 CCH C1C C1C C 0 1 Y N N -5.106 59.220 19.026 ? ? ? C1C CCH 12 CCH CHC CHC C 0 1 N N N -5.942 60.100 19.679 ? ? ? CHC CCH 13 CCH C4B C4B C 0 1 N N N -6.775 59.741 20.714 ? ? ? C4B CCH 14 CCH C1D C1D C 0 1 N N N -3.928 55.181 19.190 ? ? ? C1D CCH 15 CCH CHD CHD C 0 1 N N N -3.466 56.146 18.344 ? ? ? CHD CCH 16 CCH C4C C4C C 0 1 Y N N -3.995 57.410 18.453 ? ? ? C4C CCH 17 CCH C2A C2A C 0 1 N N N -6.556 54.678 24.129 ? ? ? C2A CCH 18 CCH CAA CAA C 0 1 N N N -6.538 53.263 24.740 ? ? ? CAA CCH 19 CCH C3A C3A C 0 1 N N N -7.234 55.769 24.517 ? ? ? C3A CCH 20 CCH CMA CMA C 0 1 N N N -8.153 55.959 25.738 ? ? ? CMA CCH 21 CCH CBA CBA C 0 1 N N N -5.577 53.098 25.936 ? ? ? CBA CCH 22 CCH CGA CGA C 0 1 N N N -5.503 51.710 26.536 ? ? ? CGA CCH 23 CCH O1A O1A O 0 1 N N N -6.360 51.401 27.423 ? ? ? O1A CCH 24 CCH O2A O2A O 0 1 N N N -4.574 50.973 26.101 ? ? ? O2A CCH 25 CCH C2B C2B C 0 1 N N N -7.924 60.255 22.567 ? ? ? C2B CCH 26 CCH CMB CMB C 0 1 N N N -8.722 60.965 23.678 ? ? ? CMB CCH 27 CCH C3B C3B C 0 1 N N N -7.434 60.778 21.444 ? ? ? C3B CCH 28 CCH CAB CAB C 0 1 N N N -7.528 62.183 20.854 ? ? ? CAB CCH 29 CCH OBB OBB O 0 1 N N N -8.528 62.836 21.076 ? ? ? OBB CCH 30 CCH C2C C2C C 0 1 Y N N -4.356 59.534 17.833 ? ? ? C2C CCH 31 CCH CMC CMC C 0 1 N N N -4.186 60.950 17.231 ? ? ? CMC CCH 32 CCH C3C C3C C 0 1 Y N N -3.580 58.484 17.591 ? ? ? C3C CCH 33 CCH CAC CAC C 0 1 N N N -2.401 58.343 16.632 ? ? ? CAC CCH 34 CCH CBC CBC C 0 1 N N N -2.381 58.939 15.453 ? ? ? CBC CCH 35 CCH C2D C2D C 0 1 N N N -3.538 53.793 19.072 ? ? ? C2D CCH 36 CCH CMD CMD C 0 1 N N N -2.908 53.206 17.792 ? ? ? CMD CCH 37 CCH C3D C3D C 0 1 N N N -4.004 53.158 20.148 ? ? ? C3D CCH 38 CCH CAD CAD C 0 1 N N N -4.077 51.659 20.437 ? ? ? CAD CCH 39 CCH CBD CBD C 0 1 N N N -3.012 51.254 21.456 ? ? ? CBD CCH 40 CCH CGD CGD C 0 1 N N N -3.023 49.793 21.805 ? ? ? CGD CCH 41 CCH O1D O1D O 0 1 N N N -2.295 49.478 22.791 ? ? ? O1D CCH 42 CCH O2D O2D O 0 1 N N N -3.733 49.046 21.080 ? ? ? O2D CCH 43 CCH HHA HHA H 0 1 N N N -5.325 52.955 22.589 ? ? ? HHA CCH 44 CCH HHB HHB H 0 1 N N N -7.971 58.369 24.660 ? ? ? HHB CCH 45 CCH HHC HHC H 0 1 N N N -5.943 61.132 19.360 ? ? ? HHC CCH 46 CCH HHD HHD H 0 1 N N N -2.706 55.923 17.609 ? ? ? HHD CCH 47 CCH HAA1 HAA1 H 0 0 N N N -7.556 53.022 25.081 ? ? ? HAA1 CCH 48 CCH HAA2 HAA2 H 0 0 N N N -6.236 52.553 23.956 ? ? ? HAA2 CCH 49 CCH HMA1 HMA1 H 0 0 N N N -8.107 55.064 26.375 ? ? ? HMA1 CCH 50 CCH HMA2 HMA2 H 0 0 N N N -7.821 56.836 26.313 ? ? ? HMA2 CCH 51 CCH HMA3 HMA3 H 0 0 N N N -9.188 56.114 25.398 ? ? ? HMA3 CCH 52 CCH HBA1 HBA1 H 0 0 N N N -4.567 53.374 25.598 ? ? ? HBA1 CCH 53 CCH HBA2 HBA2 H 0 0 N N N -5.901 53.791 26.727 ? ? ? HBA2 CCH 54 CCH HO1A HO1A H 0 0 N N N -6.201 50.514 27.722 ? ? ? HO1A CCH 55 CCH HMB1 HMB1 H 0 0 N N N -8.988 61.980 23.348 ? ? ? HMB1 CCH 56 CCH HMB2 HMB2 H 0 0 N N N -9.640 60.397 23.890 ? ? ? HMB2 CCH 57 CCH HMB3 HMB3 H 0 0 N N N -8.108 61.025 24.589 ? ? ? HMB3 CCH 58 CCH HAB HAB H 0 1 N N N -6.725 62.586 20.254 ? ? ? HAB CCH 59 CCH HMC1 HMC1 H 0 0 N N N -3.403 61.492 17.782 ? ? ? HMC1 CCH 60 CCH HMC2 HMC2 H 0 0 N N N -3.899 60.866 16.173 ? ? ? HMC2 CCH 61 CCH HMC3 HMC3 H 0 0 N N N -5.136 61.499 17.311 ? ? ? HMC3 CCH 62 CCH HAC HAC H 0 1 N N N -1.557 57.737 16.926 ? ? ? HAC CCH 63 CCH HBC1 HBC1 H 0 0 N N N -1.529 58.816 14.800 ? ? ? HBC1 CCH 64 CCH HBC2 HBC2 H 0 0 N N N -3.216 59.549 15.142 ? ? ? HBC2 CCH 65 CCH HMD1 HMD1 H 0 0 N N N -2.699 52.137 17.943 ? ? ? HMD1 CCH 66 CCH HMD2 HMD2 H 0 0 N N N -3.606 53.328 16.951 ? ? ? HMD2 CCH 67 CCH HMD3 HMD3 H 0 0 N N N -1.970 53.735 17.569 ? ? ? HMD3 CCH 68 CCH HAD1 HAD1 H 0 0 N N N -5.072 51.416 20.838 ? ? ? HAD1 CCH 69 CCH HAD2 HAD2 H 0 0 N N N -3.913 51.102 19.502 ? ? ? HAD2 CCH 70 CCH HBD1 HBD1 H 0 0 N N N -2.024 51.503 21.041 ? ? ? HBD1 CCH 71 CCH HBD2 HBD2 H 0 0 N N N -3.178 51.831 22.378 ? ? ? HBD2 CCH 72 CCH HO1D HO1D H 0 0 N N N -2.347 48.541 22.937 ? ? ? 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 CCH FE NA SING N N 1 CCH FE NB SING N N 2 CCH FE NC SING N N 3 CCH FE ND SING N N 4 CCH NA C1A SING N N 5 CCH NA C4A SING N N 6 CCH NB C1B DOUB N N 7 CCH NB C4B SING N N 8 CCH NC C1C SING Y N 9 CCH NC C4C SING Y N 10 CCH ND C4D DOUB N N 11 CCH ND C1D SING N N 12 CCH C1A CHA DOUB N N 13 CCH C1A C2A SING N N 14 CCH CHA C4D SING N N 15 CCH CHA HHA SING N N 16 CCH C4D C3D SING N N 17 CCH C1B CHB SING N N 18 CCH C1B C2B SING N N 19 CCH CHB C4A DOUB N N 20 CCH CHB HHB SING N N 21 CCH C4A C3A SING N N 22 CCH C1C CHC SING N N 23 CCH C1C C2C DOUB Y N 24 CCH CHC C4B DOUB N N 25 CCH CHC HHC SING N N 26 CCH C4B C3B SING N N 27 CCH C1D CHD DOUB N N 28 CCH C1D C2D SING N N 29 CCH CHD C4C SING N N 30 CCH CHD HHD SING N N 31 CCH C4C C3C DOUB Y N 32 CCH C2A CAA SING N N 33 CCH C2A C3A DOUB N N 34 CCH CAA CBA SING N N 35 CCH CAA HAA1 SING N N 36 CCH CAA HAA2 SING N N 37 CCH C3A CMA SING N N 38 CCH CMA HMA1 SING N N 39 CCH CMA HMA2 SING N N 40 CCH CMA HMA3 SING N N 41 CCH CBA CGA SING N N 42 CCH CBA HBA1 SING N N 43 CCH CBA HBA2 SING N N 44 CCH CGA O1A SING N N 45 CCH CGA O2A DOUB N N 46 CCH O1A HO1A SING N N 47 CCH C2B CMB SING N N 48 CCH C2B C3B DOUB N N 49 CCH CMB HMB1 SING N N 50 CCH CMB HMB2 SING N N 51 CCH CMB HMB3 SING N N 52 CCH C3B CAB SING N N 53 CCH CAB OBB DOUB N N 54 CCH CAB HAB SING N N 55 CCH C2C CMC SING N N 56 CCH C2C C3C SING Y N 57 CCH CMC HMC1 SING N N 58 CCH CMC HMC2 SING N N 59 CCH CMC HMC3 SING N N 60 CCH C3C CAC SING N N 61 CCH CAC CBC DOUB N N 62 CCH CAC HAC SING N N 63 CCH CBC HBC1 SING N N 64 CCH CBC HBC2 SING N N 65 CCH C2D CMD SING N N 66 CCH C2D C3D DOUB N N 67 CCH CMD HMD1 SING N N 68 CCH CMD HMD2 SING N N 69 CCH CMD HMD3 SING N N 70 CCH C3D CAD SING N N 71 CCH CAD CBD SING N N 72 CCH CAD HAD1 SING N N 73 CCH CAD HAD2 SING N N 74 CCH CBD CGD SING N N 75 CCH CBD HBD1 SING N N 76 CCH CBD HBD2 SING N N 77 CCH CGD O1D SING N N 78 CCH CGD O2D DOUB N N 79 CCH O1D HO1D SING N N 80 # 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_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 #