data_35N # _chem_comp.id 35N _chem_comp.name "Copper(II) tetrapyrrole " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cu N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-19 _chem_comp.pdbx_modified_date 2015-06-15 _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 327.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35N _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 N _chem_comp.pdbx_model_coordinates_db_code 4QKQ _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 35N CU CU CU 0 0 N N N -2.699 86.997 -38.824 0.000 0.000 -0.000 CU 35N 1 35N NA NA N 0 1 Y N N -3.181 85.478 -37.823 -0.246 -0.012 -1.571 NA 35N 2 35N C1A C1A C 0 1 Y N N -2.790 85.142 -36.547 0.719 0.101 -2.527 C1A 35N 3 35N C2A C2A C 0 1 Y N N -3.367 83.902 -36.130 0.123 0.048 -3.736 C2A 35N 4 35N C3A C3A C 0 1 Y N N -4.121 83.470 -37.150 -1.260 -0.105 -3.518 C3A 35N 5 35N C4A C4A C 0 1 Y N N -4.007 84.443 -38.193 -1.457 -0.144 -2.184 C4A 35N 6 35N NB NB N 0 1 Y N N -3.777 86.380 -40.286 -0.080 1.495 0.537 NB 35N 7 35N C1B C1B C 0 1 Y N N -4.537 85.234 -40.343 -1.109 2.362 0.321 C1B 35N 8 35N C2B C2B C 0 1 Y N N -5.219 85.152 -41.600 -0.813 3.528 0.932 C2B 35N 9 35N C3B C3B C 0 1 Y N N -4.871 86.229 -42.313 0.444 3.373 1.548 C3B 35N 10 35N C4B C4B C 0 1 Y N N -3.969 86.992 -41.504 0.867 2.118 1.295 C4B 35N 11 35N NC NC N 0 1 Y N N -2.204 88.506 -39.831 -1.112 -0.881 0.718 NC 35N 12 35N C1C C1C C 0 1 Y N N -2.588 88.840 -41.109 -2.171 -0.400 1.427 C1C 35N 13 35N C2C C2C C 0 1 Y N N -1.994 90.070 -41.528 -2.887 -1.449 1.880 C2C 35N 14 35N C3C C3C C 0 1 Y N N -1.242 90.502 -40.511 -2.246 -2.621 1.434 C3C 35N 15 35N C4C C4C C 0 1 Y N N -1.373 89.538 -39.462 -1.166 -2.243 0.720 C4C 35N 16 35N ND ND N 0 1 Y N N -1.623 87.612 -37.362 1.438 -0.600 0.315 ND 35N 17 35N C1D C1D C 0 1 Y N N -0.870 88.761 -37.305 2.620 0.073 0.215 C1D 35N 18 35N C2D C2D C 0 1 Y N N -0.227 88.873 -36.029 3.615 -0.767 0.565 C2D 35N 19 35N C3D C3D C 0 1 Y N N -0.575 87.796 -35.314 3.026 -2.005 0.893 C3D 35N 20 35N C4D C4D C 0 1 Y N N -1.433 87.011 -36.138 1.693 -1.872 0.737 C4D 35N 21 35N HAN HAN H 0 1 N N N -2.130 85.740 -35.937 1.778 0.216 -2.348 HAN 35N 22 35N H1 H1 H 0 1 N N N -3.223 83.410 -35.179 0.616 0.110 -4.695 H1 35N 23 35N H2 H2 H 0 1 N N N -4.704 82.561 -37.179 -2.023 -0.181 -4.279 H2 35N 24 35N HBN HBN H 0 1 N N N -4.506 84.373 -39.148 -2.409 -0.258 -1.688 HBN 35N 25 35N H3 H3 H 0 1 N N N -4.609 84.501 -39.553 -2.006 2.153 -0.243 H3 35N 26 35N H4 H4 H 0 1 N N N -5.890 84.366 -41.914 -1.428 4.416 0.946 H4 35N 27 35N H5 H5 H 0 1 N N N -5.207 86.476 -43.309 0.971 4.122 2.122 H5 35N 28 35N H6 H6 H 0 1 N N N -3.504 87.918 -41.807 1.796 1.682 1.632 H6 35N 29 35N HCN HCN H 0 1 N N N -3.254 88.247 -41.719 -2.398 0.643 1.597 HCN 35N 30 35N H7 H7 H 0 1 N N N -2.127 90.557 -42.483 -3.787 -1.399 2.475 H7 35N 31 35N H8 H8 H 0 1 N N N -0.650 91.405 -40.486 -2.563 -3.636 1.625 H8 35N 32 35N HDN HDN H 0 1 N N N -0.882 89.611 -38.503 -0.463 -2.906 0.237 HDN 35N 33 35N H9 H9 H 0 1 N N N -0.776 89.477 -38.108 2.738 1.102 -0.091 H9 35N 34 35N H10 H10 H 0 1 N N N 0.418 89.676 -35.705 4.669 -0.535 0.589 H10 35N 35 35N H11 H11 H 0 1 N N N -0.265 87.566 -34.305 3.546 -2.895 1.214 H11 35N 36 35N H12 H12 H 0 1 N N N -1.875 86.071 -35.842 0.955 -2.640 0.913 H12 35N 37 # 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 35N CU NA SING N N 1 35N CU NB SING N N 2 35N CU NC SING N N 3 35N CU ND SING N N 4 35N NA C1A SING Y N 5 35N NA C4A SING Y N 6 35N C1A C2A DOUB Y N 7 35N C2A C3A SING Y N 8 35N C3A C4A DOUB Y N 9 35N NB C1B SING Y N 10 35N NB C4B SING Y N 11 35N C1B C2B DOUB Y N 12 35N C2B C3B SING Y N 13 35N C3B C4B DOUB Y N 14 35N NC C1C SING Y N 15 35N NC C4C SING Y N 16 35N C1C C2C DOUB Y N 17 35N C2C C3C SING Y N 18 35N C3C C4C DOUB Y N 19 35N ND C1D SING Y N 20 35N ND C4D SING Y N 21 35N C1D C2D DOUB Y N 22 35N C2D C3D SING Y N 23 35N C3D C4D DOUB Y N 24 35N C1A HAN SING N N 25 35N C2A H1 SING N N 26 35N C3A H2 SING N N 27 35N C4A HBN SING N N 28 35N C1B H3 SING N N 29 35N C2B H4 SING N N 30 35N C3B H5 SING N N 31 35N C4B H6 SING N N 32 35N C1C HCN SING N N 33 35N C2C H7 SING N N 34 35N C3C H8 SING N N 35 35N C4C HDN SING N N 36 35N C1D H9 SING N N 37 35N C2D H10 SING N N 38 35N C3D H11 SING N N 39 35N C4D H12 SING N N 40 # 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 35N InChI InChI 1.03 InChI=1S/4C4H4N.Cu/c4*1-2-4-5-3-1;/h4*1-4H;/q4*-1;+4 35N InChIKey InChI 1.03 OETWXTGZUZOMCR-UHFFFAOYSA-N 35N SMILES_CANONICAL CACTVS 3.385 "c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4" 35N SMILES CACTVS 3.385 "c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4" 35N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4" 35N SMILES "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 35N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tetra(pyrrol-1-yl)copper" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 35N "Create component" 2014-06-19 RCSB 35N "Initial release" 2015-06-10 RCSB 35N "Modify name" 2015-06-15 RCSB #