data_9D7 # _chem_comp.id 9D7 _chem_comp.name "[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H20 N4 O2 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2018-04-20 _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 569.946 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D7 _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 5VJS _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 9D7 C2A C1 C 0 1 N N N 18.134 11.212 113.140 ? ? ? C2A 9D7 1 9D7 C3A C2 C 0 1 N N N 18.768 10.837 114.313 ? ? ? C3A 9D7 2 9D7 C1A C3 C 0 1 N N N 18.917 10.787 111.976 ? ? ? C1A 9D7 3 9D7 NA N1 N 0 1 N N N 20.066 10.107 112.537 ? ? ? NA 9D7 4 9D7 C4A C4 C 0 1 N N N 19.981 10.133 113.912 ? ? ? C4A 9D7 5 9D7 CHA C5 C 0 1 N N N 18.638 11.024 110.573 ? ? ? CHA 9D7 6 9D7 CHB C6 C 0 1 N N N 20.914 9.548 114.826 ? ? ? CHB 9D7 7 9D7 C4D C7 C 0 1 N N N 19.586 10.664 109.520 ? ? ? C4D 9D7 8 9D7 ZN ZN1 ZN 0 0 N N N 21.633 9.198 111.456 ? ? ? ZN 9D7 9 9D7 CAI C8 C 0 1 Y N N 17.407 11.844 110.243 ? ? ? CAI 9D7 10 9D7 C3D C9 C 0 1 N N N 19.466 11.008 108.086 ? ? ? C3D 9D7 11 9D7 NB N2 N 0 1 Y N N 22.643 8.637 113.181 ? ? ? NB 9D7 12 9D7 C1B C10 C 0 1 Y N N 22.118 8.955 114.485 ? ? ? C1B 9D7 13 9D7 ND N3 N 0 1 N N R 20.834 9.899 109.646 ? ? ? ND 9D7 14 9D7 NC N4 N 0 1 N N N 23.314 8.501 110.434 ? ? ? NC 9D7 15 9D7 CAO C11 C 0 1 Y N N 17.079 13.016 110.935 ? ? ? CAO 9D7 16 9D7 CAP C12 C 0 1 Y N N 16.514 11.494 109.258 ? ? ? CAP 9D7 17 9D7 C4B C13 C 0 1 Y N N 23.862 8.087 113.342 ? ? ? C4B 9D7 18 9D7 C2B C14 C 0 1 Y N N 23.095 8.508 115.485 ? ? ? C2B 9D7 19 9D7 C1C C15 C 0 1 N N N 24.437 7.948 110.937 ? ? ? C1C 9D7 20 9D7 C1D C16 C 0 1 N N N 21.417 9.871 108.393 ? ? ? C1D 9D7 21 9D7 C2D C17 C 0 1 N N N 20.575 10.531 107.396 ? ? ? C2D 9D7 22 9D7 C4C C18 C 0 1 N N N 23.435 8.623 109.035 ? ? ? C4C 9D7 23 9D7 CAW C19 C 0 1 Y N N 15.940 13.774 110.685 ? ? ? CAW 9D7 24 9D7 CAX C20 C 0 1 Y N N 15.392 12.257 108.992 ? ? ? CAX 9D7 25 9D7 C2C C21 C 0 1 N N N 25.307 7.630 109.803 ? ? ? C2C 9D7 26 9D7 C3B C22 C 0 1 Y N N 24.132 7.978 114.812 ? ? ? C3B 9D7 27 9D7 CHC C23 C 0 1 N N N 24.681 7.642 112.283 ? ? ? CHC 9D7 28 9D7 CHD C24 C 0 1 N N N 22.624 9.204 108.093 ? ? ? CHD 9D7 29 9D7 C3C C25 C 0 1 N N N 24.710 8.066 108.677 ? ? ? C3C 9D7 30 9D7 CBD C26 C 0 1 Y N N 15.069 13.394 109.715 ? ? ? CBD 9D7 31 9D7 CBE C27 C 0 1 Y N N 25.822 6.803 112.648 ? ? ? CBE 9D7 32 9D7 CBF C28 C 0 1 Y N N 25.552 5.685 113.425 ? ? ? CBF 9D7 33 9D7 CBG C29 C 0 1 Y N N 27.149 7.103 112.298 ? ? ? CBG 9D7 34 9D7 CBH C30 C 0 1 Y N N 26.572 4.842 113.841 ? ? ? CBH 9D7 35 9D7 CBI C31 C 0 1 Y N N 28.196 6.254 112.723 ? ? ? CBI 9D7 36 9D7 CBJ C32 C 0 1 Y N N 27.901 5.110 113.492 ? ? ? CBJ 9D7 37 9D7 CBK C33 C 0 1 N N N 28.889 4.160 113.969 ? ? ? CBK 9D7 38 9D7 OBL O1 O 0 1 N N N 30.126 4.167 113.875 ? ? ? OBL 9D7 39 9D7 OBM O2 O 0 1 N N N 28.337 3.089 114.615 ? ? ? OBM 9D7 40 9D7 H1 H1 H 0 1 N N N 17.195 11.743 113.090 ? ? ? H1 9D7 41 9D7 H2 H2 H 0 1 N N N 18.432 11.027 115.322 ? ? ? H2 9D7 42 9D7 H3 H3 H 0 1 N N N 20.656 9.571 115.875 ? ? ? H3 9D7 43 9D7 H4 H4 H 0 1 N N N 18.642 11.548 107.643 ? ? ? H4 9D7 44 9D7 H5 H5 H 0 1 N N N 17.752 13.352 111.710 ? ? ? H5 9D7 45 9D7 H6 H6 H 0 1 N N N 16.693 10.601 108.678 ? ? ? H6 9D7 46 9D7 H7 H7 H 0 1 N N N 22.999 8.589 116.558 ? ? ? H7 9D7 47 9D7 H8 H8 H 0 1 N N N 20.774 10.628 106.339 ? ? ? H8 9D7 48 9D7 H9 H9 H 0 1 N N N 15.748 14.666 111.263 ? ? ? H9 9D7 49 9D7 H10 H10 H 0 1 N N N 14.740 11.954 108.186 ? ? ? H10 9D7 50 9D7 H11 H11 H 0 1 N N N 26.263 7.131 109.860 ? ? ? H11 9D7 51 9D7 H12 H12 H 0 1 N N N 25.015 7.545 115.258 ? ? ? H12 9D7 52 9D7 H13 H13 H 0 1 N N N 22.928 9.147 107.058 ? ? ? H13 9D7 53 9D7 H14 H14 H 0 1 N N N 25.119 8.007 107.679 ? ? ? H14 9D7 54 9D7 H15 H15 H 0 1 N N N 14.166 13.952 109.516 ? ? ? H15 9D7 55 9D7 H16 H16 H 0 1 N N N 24.533 5.468 113.710 ? ? ? H16 9D7 56 9D7 H17 H17 H 0 1 N N N 27.368 7.979 111.706 ? ? ? H17 9D7 57 9D7 H18 H18 H 0 1 N N N 26.339 3.973 114.438 ? ? ? H18 9D7 58 9D7 H19 H19 H 0 1 N N N 29.218 6.481 112.460 ? ? ? H19 9D7 59 9D7 H20 H20 H 0 1 N N N 29.026 2.500 114.898 ? ? ? H20 9D7 60 # # 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 9D7 C2D C3D DOUB N N 1 9D7 C2D C1D SING N N 2 9D7 C3D C4D SING N N 3 9D7 CHD C1D DOUB N N 4 9D7 CHD C4C SING N N 5 9D7 C1D ND SING N N 6 9D7 C3C C4C SING N N 7 9D7 C3C C2C DOUB N N 8 9D7 CAX CAP DOUB Y N 9 9D7 CAX CBD SING Y N 10 9D7 C4C NC DOUB N N 11 9D7 CAP CAI SING Y N 12 9D7 C4D ND SING N N 13 9D7 C4D CHA DOUB N N 14 9D7 ND ZN SING N N 15 9D7 CBD CAW DOUB Y N 16 9D7 C2C C1C SING N N 17 9D7 CAI CHA SING N N 18 9D7 CAI CAO DOUB Y N 19 9D7 NC C1C SING N N 20 9D7 NC ZN SING N N 21 9D7 CHA C1A SING N N 22 9D7 CAW CAO SING Y N 23 9D7 C1C CHC DOUB N N 24 9D7 ZN NA SING N N 25 9D7 ZN NB SING N N 26 9D7 C1A NA DOUB N N 27 9D7 C1A C2A SING N N 28 9D7 CHC CBE SING N N 29 9D7 CHC C4B SING N N 30 9D7 CBG CBE DOUB Y N 31 9D7 CBG CBI SING Y N 32 9D7 NA C4A SING N N 33 9D7 CBE CBF SING Y N 34 9D7 CBI CBJ DOUB Y N 35 9D7 C2A C3A DOUB N N 36 9D7 NB C4B SING Y N 37 9D7 NB C1B SING Y N 38 9D7 C4B C3B DOUB Y N 39 9D7 CBF CBH DOUB Y N 40 9D7 CBJ CBH SING Y N 41 9D7 CBJ CBK SING N N 42 9D7 OBL CBK DOUB N N 43 9D7 C4A C3A SING N N 44 9D7 C4A CHB DOUB N N 45 9D7 CBK OBM SING N N 46 9D7 C1B CHB SING N N 47 9D7 C1B C2B DOUB Y N 48 9D7 C3B C2B SING Y N 49 9D7 C2A H1 SING N N 50 9D7 C3A H2 SING N N 51 9D7 CHB H3 SING N N 52 9D7 C3D H4 SING N N 53 9D7 CAO H5 SING N N 54 9D7 CAP H6 SING N N 55 9D7 C2B H7 SING N N 56 9D7 C2D H8 SING N N 57 9D7 CAW H9 SING N N 58 9D7 CAX H10 SING N N 59 9D7 C2C H11 SING N N 60 9D7 C3B H12 SING N N 61 9D7 CHD H13 SING N N 62 9D7 C3C H14 SING N N 63 9D7 CBD H15 SING N N 64 9D7 CBF H16 SING N N 65 9D7 CBG H17 SING N N 66 9D7 CBH H18 SING N N 67 9D7 CBI H19 SING N N 68 9D7 OBM H20 SING N N 69 # # 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 9D7 SMILES ACDLabs 12.01 "C1=CC=3N2=C1C(=C7N6[Zn]25n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9ccc(cc9)C(O)=O)c%10ccccc%10" 9D7 InChI InChI 1.03 "InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;" 9D7 InChIKey InChI 1.03 BQOXGOKXDBIPTM-LTTHWXANSA-M 9D7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N@]45)C=C7" 9D7 SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N]45)C=C7" 9D7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5" 9D7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5" # _pdbx_chem_comp_identifier.comp_id 9D7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9D7 "Create component" 2017-04-20 RCSB 9D7 "Initial release" 2018-04-25 RCSB ##