data_KC2 # _chem_comp.id KC2 _chem_comp.name "Chlorophyll c2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H28 Mg N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-17 _chem_comp.pdbx_modified_date 2019-02-01 _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 608.926 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6A2W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KC2 NB N1 N 0 1 N N N -22.187 -12.799 12.412 2.059 -1.699 0.582 NB KC2 1 KC2 ND N2 N 0 1 Y N N -21.014 -10.783 9.086 0.785 1.407 0.540 ND KC2 2 KC2 C1A C1 C 0 1 N N N -18.675 -13.021 9.794 -1.796 -0.461 -0.184 C1A KC2 3 KC2 C1B C2 C 0 1 N N N -21.640 -13.925 12.893 1.384 -2.911 0.545 C1B KC2 4 KC2 C1C C3 C 0 1 N N N -24.242 -10.585 11.924 4.470 0.070 -0.449 C1C KC2 5 KC2 C1D C4 C 0 1 Y N N -21.613 -9.836 8.314 1.432 2.623 0.375 C1D KC2 6 KC2 C2A C5 C 0 1 N N N -17.746 -14.151 9.995 -2.862 -1.427 -0.453 C2A KC2 7 KC2 C2B C6 C 0 1 N N N -22.462 -14.519 13.978 2.325 -3.969 0.488 C2B KC2 8 KC2 C2C C7 C 0 1 N N N -25.246 -9.580 11.557 5.573 0.920 -0.657 C2C KC2 9 KC2 C2D C8 C 0 1 Y N N -20.841 -9.690 7.058 0.449 3.611 0.199 C2D KC2 10 KC2 C3A C9 C 0 1 N N N -18.377 -14.872 11.126 -2.298 -2.679 -0.210 C3A KC2 11 KC2 C3B C10 C 0 1 N N N -23.602 -13.607 14.109 3.535 -3.408 0.231 C3B KC2 12 KC2 C3C C11 C 0 1 N N N -24.713 -8.919 10.353 5.138 2.205 -0.421 C3C KC2 13 KC2 C3D C12 C 0 1 Y N N -19.713 -10.642 7.168 -0.771 2.990 0.047 C3D KC2 14 KC2 C4A C13 C 0 1 N N N -19.610 -14.099 11.459 -0.958 -2.455 0.153 C4A KC2 15 KC2 C4B C14 C 0 1 N N N -23.334 -12.571 13.090 3.313 -1.993 0.089 C4B KC2 16 KC2 C4C C15 C 0 1 N N N -23.416 -9.633 10.151 3.711 2.089 -0.107 C4C KC2 17 KC2 C4D C16 C 0 1 Y N N -19.866 -11.276 8.417 -0.538 1.597 0.120 C4D KC2 18 KC2 CAA C17 C 0 1 N N N -16.472 -14.504 9.308 -4.232 -1.140 -0.884 CAA KC2 19 KC2 CAB C18 C 0 1 N N N -24.810 -13.535 14.970 4.826 -4.112 0.120 CAB KC2 20 KC2 CAC C19 C 0 1 N N N -25.412 -7.820 9.594 5.940 3.439 -0.473 CAC KC2 21 KC2 CAD C20 C 0 1 N N N -18.506 -11.177 6.450 -2.204 3.265 -0.145 CAD KC2 22 KC2 CBA C21 C 0 1 N N N -15.628 -15.480 9.594 -5.275 -1.763 -0.286 CBA KC2 23 KC2 CBB C22 C 0 1 N N N -25.332 -14.637 15.491 4.962 -5.119 -0.737 CBB KC2 24 KC2 CBC C23 C 0 1 N N N -25.100 -6.483 10.208 5.406 4.596 -0.095 CBC KC2 25 KC2 CBD C24 C 0 1 N N R -17.921 -12.169 7.352 -2.778 1.925 -0.544 CBD KC2 26 KC2 CED C25 C 0 1 N N N -16.551 -15.104 5.337 -6.305 2.047 0.831 CED KC2 27 KC2 CGA C26 C 0 1 N N N -14.424 -15.556 8.758 -6.603 -1.415 -0.635 CGA KC2 28 KC2 CGD C27 C 0 1 N N N -17.859 -13.489 6.657 -4.032 1.639 0.242 CGD KC2 29 KC2 CHA C28 C 0 1 N N N -18.759 -12.249 8.559 -1.722 0.924 -0.213 CHA KC2 30 KC2 CHB C29 C 0 1 N N N -20.415 -14.644 12.553 0.060 -3.341 0.457 CHB KC2 31 KC2 CHC C30 C 0 1 N N N -24.338 -11.513 13.050 4.402 -1.316 -0.434 CHC KC2 32 KC2 CHD C31 C 0 1 N N N -22.841 -9.202 8.847 2.754 3.032 0.230 CHD KC2 33 KC2 CMA C32 C 0 1 N N N -17.927 -16.134 11.834 -2.990 -4.013 -0.315 CMA KC2 34 KC2 CMB C33 C 0 1 N N N -22.216 -15.774 14.778 2.037 -5.436 0.676 CMB KC2 35 KC2 CMC C34 C 0 1 N N N -26.540 -9.322 12.295 6.963 0.503 -1.061 CMC KC2 36 KC2 CMD C35 C 0 1 N N N -21.327 -8.692 6.038 0.688 5.099 0.181 CMD KC2 37 KC2 NA N3 N 0 1 N N N -19.831 -12.998 10.713 -0.698 -1.143 0.167 NA KC2 38 KC2 NC N4 N 0 1 N N N -23.154 -10.689 11.169 3.375 0.795 -0.203 NC KC2 39 KC2 O1A O1 O 0 1 N N N -13.805 -16.641 8.673 -6.806 -0.557 -1.473 O1A KC2 40 KC2 O1D O2 O 0 1 N N N -18.800 -14.271 6.632 -4.045 0.745 1.054 O1D KC2 41 KC2 O2A O3 O 0 1 N N N -14.064 -14.496 8.182 -7.642 -2.036 -0.039 O2A KC2 42 KC2 O2D O4 O 0 1 N N N -16.630 -13.841 5.993 -5.134 2.378 0.039 O2D KC2 43 KC2 OBD O5 O 0 1 N N N -18.282 -10.661 5.286 -2.788 4.320 -0.014 OBD KC2 44 KC2 MG MG1 MG 0 0 N N N -21.374 -11.651 10.916 1.478 -0.110 1.459 MG KC2 45 KC2 H1 H1 H 0 1 N N N -16.203 -13.882 8.467 -4.410 -0.432 -1.680 H1 KC2 46 KC2 H2 H2 H 0 1 N N N -25.267 -12.578 15.173 5.660 -3.809 0.734 H2 KC2 47 KC2 H3 H3 H 0 1 N N N -26.046 -7.971 8.733 6.963 3.405 -0.818 H3 KC2 48 KC2 H6 H6 H 0 1 N N N -15.813 -16.180 10.395 -5.094 -2.525 0.458 H6 KC2 49 KC2 H7 H7 H 0 1 N N N -26.211 -14.575 16.116 4.154 -5.369 -1.409 H7 KC2 50 KC2 H8 H8 H 0 1 N N N -24.879 -15.596 15.290 5.880 -5.687 -0.761 H8 KC2 51 KC2 H9 H9 H 0 1 N N N -25.522 -5.583 9.785 5.960 5.514 -0.222 H9 KC2 52 KC2 H10 H10 H 0 1 N N N -24.454 -6.423 11.071 4.417 4.618 0.338 H10 KC2 53 KC2 H12 H12 H 0 1 N N N -16.903 -11.859 7.632 -2.991 1.908 -1.613 H12 KC2 54 KC2 H13 H13 H 0 1 N N N -15.556 -15.220 4.883 -6.601 1.018 0.628 H13 KC2 55 KC2 H14 H14 H 0 1 N N N -16.716 -15.908 6.069 -6.070 2.156 1.890 H14 KC2 56 KC2 H15 H15 H 0 1 N N N -17.320 -15.158 4.553 -7.122 2.719 0.569 H15 KC2 57 KC2 H16 H16 H 0 1 N N N -20.117 -15.536 13.084 -0.164 -4.392 0.621 H16 KC2 58 KC2 H17 H17 H 0 1 N N N -25.105 -11.421 13.805 5.238 -1.897 -0.823 H17 KC2 59 KC2 H18 H18 H 0 1 N N N -23.325 -8.418 8.283 3.027 4.067 0.380 H18 KC2 60 KC2 H19 H19 H 0 1 N N N -18.643 -16.383 12.631 -2.879 -4.401 -1.327 H19 KC2 61 KC2 H20 H20 H 0 1 N N N -17.880 -16.963 11.112 -2.543 -4.711 0.393 H20 KC2 62 KC2 H21 H21 H 0 1 N N N -16.931 -15.973 12.272 -4.049 -3.892 -0.086 H21 KC2 63 KC2 H22 H22 H 0 1 N N N -21.631 -15.528 15.676 1.798 -5.886 -0.287 H22 KC2 64 KC2 H23 H23 H 0 1 N N N -23.179 -16.213 15.077 2.914 -5.927 1.099 H23 KC2 65 KC2 H24 H24 H 0 1 N N N -21.659 -16.497 14.164 1.192 -5.557 1.354 H24 KC2 66 KC2 H25 H25 H 0 1 N N N -27.093 -8.513 11.795 6.999 -0.581 -1.174 H25 KC2 67 KC2 H26 H26 H 0 1 N N N -27.150 -10.237 12.296 7.223 0.975 -2.009 H26 KC2 68 KC2 H27 H27 H 0 1 N N N -26.318 -9.028 13.332 7.673 0.812 -0.294 H27 KC2 69 KC2 H28 H28 H 0 1 N N N -20.865 -7.713 6.233 0.891 5.422 -0.840 H28 KC2 70 KC2 H29 H29 H 0 1 N N N -21.050 -9.034 5.030 -0.197 5.614 0.556 H29 KC2 71 KC2 H30 H30 H 0 1 N N N -22.421 -8.601 6.106 1.543 5.337 0.814 H30 KC2 72 KC2 H31 H31 H 0 1 N N N -13.268 -14.658 7.689 -8.508 -1.731 -0.342 H31 KC2 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 KC2 NB C1B SING N N 1 KC2 NB C4B SING N N 2 KC2 NB MG SING N N 3 KC2 ND C1D SING Y N 4 KC2 ND C4D SING Y N 5 KC2 ND MG SING N N 6 KC2 C1A C2A SING N N 7 KC2 C1A CHA DOUB N Z 8 KC2 C1A NA SING N N 9 KC2 C1B C2B SING N N 10 KC2 C1B CHB DOUB N Z 11 KC2 C1C C2C SING N N 12 KC2 C1C CHC SING N N 13 KC2 C1C NC DOUB N N 14 KC2 C1D C2D DOUB Y N 15 KC2 C1D CHD SING N N 16 KC2 C2A C3A DOUB N N 17 KC2 C2A CAA SING N N 18 KC2 C2B C3B DOUB N N 19 KC2 C2B CMB SING N N 20 KC2 C2C C3C DOUB N N 21 KC2 C2C CMC SING N N 22 KC2 C2D C3D SING Y N 23 KC2 C2D CMD SING N N 24 KC2 C3A C4A SING N N 25 KC2 C3A CMA SING N N 26 KC2 C3B C4B SING N N 27 KC2 C3B CAB SING N N 28 KC2 C3C C4C SING N N 29 KC2 C3C CAC SING N N 30 KC2 C3D C4D DOUB Y N 31 KC2 C3D CAD SING N N 32 KC2 C4A CHB SING N N 33 KC2 C4A NA DOUB N N 34 KC2 C4B CHC DOUB N Z 35 KC2 C4C CHD DOUB N Z 36 KC2 C4C NC SING N N 37 KC2 C4D CHA SING N N 38 KC2 CAA CBA DOUB N E 39 KC2 CAB CBB DOUB N N 40 KC2 CAC CBC DOUB N N 41 KC2 CAD CBD SING N N 42 KC2 CAD OBD DOUB N N 43 KC2 CBA CGA SING N N 44 KC2 CBD CGD SING N N 45 KC2 CBD CHA SING N N 46 KC2 CED O2D SING N N 47 KC2 CGA O1A DOUB N N 48 KC2 CGA O2A SING N N 49 KC2 CGD O1D DOUB N N 50 KC2 CGD O2D SING N N 51 KC2 CAA H1 SING N N 52 KC2 CAB H2 SING N N 53 KC2 CAC H3 SING N N 54 KC2 CBA H6 SING N N 55 KC2 CBB H7 SING N N 56 KC2 CBB H8 SING N N 57 KC2 CBC H9 SING N N 58 KC2 CBC H10 SING N N 59 KC2 CBD H12 SING N N 60 KC2 CED H13 SING N N 61 KC2 CED H14 SING N N 62 KC2 CED H15 SING N N 63 KC2 CHB H16 SING N N 64 KC2 CHC H17 SING N N 65 KC2 CHD H18 SING N N 66 KC2 CMA H19 SING N N 67 KC2 CMA H20 SING N N 68 KC2 CMA H21 SING N N 69 KC2 CMB H22 SING N N 70 KC2 CMB H23 SING N N 71 KC2 CMB H24 SING N N 72 KC2 CMC H25 SING N N 73 KC2 CMC H26 SING N N 74 KC2 CMC H27 SING N N 75 KC2 CMD H28 SING N N 76 KC2 CMD H29 SING N N 77 KC2 CMD H30 SING N N 78 KC2 O2A H31 SING N N 79 KC2 NA MG SING N N 80 KC2 NC MG SING N N 81 # 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 KC2 SMILES ACDLabs 12.01 "N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)\C=C\C(=O)O)=O)[Mg]6)N=7)\C=C)C)\C=C)C" KC2 InChI InChI 1.03 ;InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 ; KC2 InChIKey InChI 1.03 QDRBYWCRXZZVLY-QIEHNWLWSA-L KC2 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H]1C(=O)c2c(C)c3/C=C/4N=C(/C=C5\[N@]\6[Mg]n3c2/C1=C/7N=C(\C=C\6C(=C5C=C)C)C(=C/7/C=C/C(O)=O)C)C(=C/4C=C)C" KC2 SMILES CACTVS 3.385 "COC(=O)[CH]1C(=O)c2c(C)c3C=C4N=C(C=C5[N]6[Mg]n3c2C1=C7N=C(C=C6C(=C5C=C)C)C(=C7C=CC(O)=O)C)C(=C4C=C)C" KC2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1/c/2c/c3n/c(c/4\c5c(c(c/6n5[Mg]n2/c(/c1C=C)c\c7n/c(c6)/C(=C7C)C=C)C)C(=O)[C@@H]4C(=O)OC)/C(=C3C)/C=C/C(=O)O" KC2 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc3nc(c4c5c(c(c6n5[Mg]n2c(c1C=C)cc7nc(c6)C(=C7C)C=C)C)C(=O)C4C(=O)OC)C(=C3C)C=CC(=O)O" # 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 KC2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-[(21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa~2~N~23~,N~25~]prop-2-enoato(2-)magnesium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KC2 "Create component" 2018-10-17 PDBJ KC2 "Modify name" 2018-10-19 PDBJ KC2 "Initial release" 2019-02-06 RCSB #