data_KGD # _chem_comp.id KGD _chem_comp.name "beta,psi-caroten-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H54 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Keto-gamma-carotene _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 550.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGD _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 5YQ7 _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 KGD CAB C1 C 0 1 N N N 118.185 92.977 67.099 12.502 -1.138 0.865 CAB KGD 1 KGD CAC C2 C 0 1 N N N 119.573 92.442 67.352 13.394 -0.154 1.628 CAC KGD 2 KGD CAD C3 C 0 1 N N N 117.829 92.694 65.741 11.517 -0.369 0.024 CAD KGD 3 KGD CAE C4 C 0 1 N N N 120.552 93.043 66.398 14.098 0.761 0.622 CAE KGD 4 KGD CAF C5 C 0 1 N N N 117.331 92.270 68.157 13.368 -2.017 -0.038 CAF KGD 5 KGD CAG C6 C 0 1 N N N 118.141 94.488 67.309 11.745 -2.018 1.862 CAG KGD 6 KGD CAH C7 C 0 1 N N N 118.856 92.582 64.795 11.833 0.879 -0.472 CAH KGD 7 KGD CAI C8 C 0 1 N N N 120.200 92.750 65.108 13.065 1.471 -0.213 CAI KGD 8 KGD CAJ C9 C 0 1 N N N 116.552 92.485 65.178 10.270 -0.925 -0.256 CAJ KGD 9 KGD CAK C10 C 0 1 N N N 118.537 92.307 63.469 10.823 1.617 -1.312 CAK KGD 10 KGD CAL C11 C 0 1 N N N 115.263 92.540 65.990 9.115 -0.253 0.104 CAL KGD 11 KGD CAM C12 C 0 1 N N N 113.928 92.299 65.300 7.870 -0.754 -0.274 CAM KGD 12 KGD CAN C13 C 0 1 N N N 113.806 92.031 63.784 7.782 -2.027 -1.076 CAN KGD 13 KGD CAO C14 C 0 1 N N N 112.709 92.380 66.207 6.716 -0.082 0.086 CAO KGD 14 KGD CAP C15 C 0 1 N N N 111.331 92.154 65.609 5.471 -0.583 -0.293 CAP KGD 15 KGD CAQ C16 C 0 1 N N N 110.243 92.275 66.662 4.317 0.089 0.068 CAQ KGD 16 KGD CAR C17 C 0 1 N N N 108.815 92.073 66.196 3.071 -0.412 -0.311 CAR KGD 17 KGD CAS C18 C 0 1 N N N 91.620 91.784 71.864 -13.786 0.684 -0.507 CAS KGD 18 KGD CAT C19 C 0 1 N N N 91.568 90.219 71.857 -14.362 -0.165 0.628 CAT KGD 19 KGD CAU C20 C 0 1 N N N 108.500 91.769 64.736 2.983 -1.685 -1.113 CAU KGD 20 KGD CAV C21 C 0 1 N N N 107.709 92.188 67.228 1.917 0.260 0.049 CAV KGD 21 KGD CAW C22 C 0 1 N N N 93.152 91.964 72.032 -12.441 1.225 -0.098 CAW KGD 22 KGD CAX C23 C 0 1 N N N 92.048 89.600 73.184 -15.707 -0.706 0.219 CAX KGD 23 KGD CAY C24 C 0 1 N N N 93.353 88.802 73.206 -15.898 -2.000 0.144 CAY KGD 24 KGD CAZ C25 C 0 1 N N N 93.832 92.311 73.379 -12.352 2.498 0.703 CAZ KGD 25 KGD CBA C26 C 0 1 N N N 94.026 91.787 70.791 -11.325 0.575 -0.447 CBA KGD 26 KGD CBB C27 C 0 1 N N N 106.296 91.978 66.717 0.671 -0.241 -0.330 CBB KGD 27 KGD CBC C28 C 0 1 N N N 94.183 88.608 71.947 -17.275 -2.544 -0.135 CBC KGD 28 KGD CBD C29 C 0 1 N N N 93.827 88.199 74.525 -14.739 -2.944 0.336 CBD KGD 29 KGD CBE C30 C 0 1 N N N 95.521 91.967 71.016 -10.059 1.084 -0.062 CBE KGD 30 KGD CBF C31 C 0 1 N N N 96.381 91.784 69.770 -8.925 0.424 -0.416 CBF KGD 31 KGD CBG C32 C 0 1 N N N 105.261 92.113 67.819 -0.482 0.430 0.030 CBG KGD 32 KGD CBH C33 C 0 1 N N N 97.867 91.964 70.035 -7.670 0.928 -0.034 CBH KGD 33 KGD CBI C34 C 0 1 N N N 103.816 91.917 67.402 -1.729 -0.071 -0.349 CBI KGD 34 KGD CBJ C35 C 0 1 N N N 98.890 91.822 68.924 -6.530 0.264 -0.390 CBJ KGD 35 KGD CBK C36 C 0 1 N N N 98.332 92.270 71.441 -7.582 2.201 0.767 CBK KGD 36 KGD CBL C37 C 0 1 N N N 102.818 92.065 68.545 -2.881 0.599 0.010 CBL KGD 37 KGD CBM C38 C 0 1 N N N 100.338 92.031 69.367 -5.280 0.767 -0.010 CBM KGD 38 KGD CBN C39 C 0 1 N N N 101.334 91.882 68.227 -4.129 0.097 -0.369 CBN KGD 39 KGD CBO C40 C 0 1 N N N 103.317 92.363 69.971 -2.793 1.872 0.812 CBO KGD 40 KGD OAA O1 O 0 1 N N N 121.070 92.656 64.242 13.310 2.573 -0.667 OAA KGD 41 KGD H1 H1 H 0 1 N N N 119.568 91.350 67.224 12.782 0.447 2.302 H1 KGD 42 KGD H2 H2 H 0 1 N N N 119.873 92.689 68.381 14.137 -0.706 2.204 H2 KGD 43 KGD H3 H3 H 0 1 N N N 121.554 92.637 66.602 14.700 1.495 1.157 H3 KGD 44 KGD H4 H4 H 0 1 N N N 120.565 94.135 66.531 14.742 0.164 -0.024 H4 KGD 45 KGD H5 H5 H 0 1 N N N 117.682 92.552 69.161 12.733 -2.717 -0.581 H5 KGD 46 KGD H6 H6 H 0 1 N N N 116.279 92.570 68.039 13.907 -1.390 -0.748 H6 KGD 47 KGD H7 H7 H 0 1 N N N 117.418 91.181 68.030 14.081 -2.572 0.571 H7 KGD 48 KGD H8 H8 H 0 1 N N N 118.412 94.722 68.349 11.164 -1.388 2.536 H8 KGD 49 KGD H9 H9 H 0 1 N N N 118.853 94.974 66.626 11.074 -2.685 1.321 H9 KGD 50 KGD H10 H10 H 0 1 N N N 117.125 94.857 67.103 12.457 -2.608 2.439 H10 KGD 51 KGD H11 H11 H 0 1 N N N 116.485 92.276 64.121 10.205 -1.881 -0.755 H11 KGD 52 KGD H12 H12 H 0 1 N N N 117.447 92.200 63.368 11.254 2.557 -1.657 H12 KGD 53 KGD H13 H13 H 0 1 N N N 118.885 93.132 62.830 10.549 1.005 -2.171 H13 KGD 54 KGD H14 H14 H 0 1 N N N 119.028 91.372 63.160 9.935 1.823 -0.714 H14 KGD 55 KGD H15 H15 H 0 1 N N N 115.297 92.749 67.049 9.178 0.659 0.678 H15 KGD 56 KGD H16 H16 H 0 1 N N N 112.748 91.888 63.520 7.715 -2.879 -0.399 H16 KGD 57 KGD H17 H17 H 0 1 N N N 114.210 92.889 63.226 6.896 -1.997 -1.710 H17 KGD 58 KGD H18 H18 H 0 1 N N N 114.374 91.125 63.525 8.671 -2.127 -1.699 H18 KGD 59 KGD H19 H19 H 0 1 N N N 112.822 92.595 67.259 6.779 0.831 0.660 H19 KGD 60 KGD H20 H20 H 0 1 N N N 111.148 91.935 64.567 5.407 -1.495 -0.867 H20 KGD 61 KGD H22 H22 H 0 1 N N N 110.476 92.494 67.694 4.380 1.002 0.642 H22 KGD 62 KGD H23 H23 H 0 1 N N N 91.253 92.215 70.921 -13.674 0.068 -1.400 H23 KGD 63 KGD H24 H24 H 0 1 N N N 91.058 92.213 72.706 -14.462 1.512 -0.720 H24 KGD 64 KGD H25 H25 H 0 1 N N N 90.530 89.903 71.677 -13.686 -0.993 0.841 H25 KGD 65 KGD H26 H26 H 0 1 N N N 92.210 89.850 71.044 -14.474 0.451 1.521 H26 KGD 66 KGD H27 H27 H 0 1 N N N 107.413 91.659 64.610 2.916 -2.536 -0.436 H27 KGD 67 KGD H28 H28 H 0 1 N N N 108.861 92.594 64.104 2.096 -1.654 -1.747 H28 KGD 68 KGD H29 H29 H 0 1 N N N 109.000 90.835 64.440 3.872 -1.784 -1.735 H29 KGD 69 KGD H30 H30 H 0 1 N N N 107.915 92.407 68.265 1.980 1.172 0.623 H30 KGD 70 KGD H32 H32 H 0 1 N N N 91.470 89.728 74.087 -16.515 -0.027 -0.012 H32 KGD 71 KGD H33 H33 H 0 1 N N N 93.067 92.403 74.164 -12.377 2.260 1.767 H33 KGD 72 KGD H34 H34 H 0 1 N N N 94.540 91.513 73.649 -11.421 3.012 0.467 H34 KGD 73 KGD H35 H35 H 0 1 N N N 94.373 93.264 73.282 -13.196 3.142 0.456 H35 KGD 74 KGD H36 H36 H 0 1 N N N 93.612 91.551 69.822 -11.388 -0.337 -1.021 H36 KGD 75 KGD H37 H37 H 0 1 N N N 106.054 91.758 65.688 0.608 -1.153 -0.904 H37 KGD 76 KGD H39 H39 H 0 1 N N N 95.074 88.008 72.184 -17.415 -2.645 -1.211 H39 KGD 77 KGD H40 H40 H 0 1 N N N 93.581 88.087 71.188 -17.383 -3.520 0.339 H40 KGD 78 KGD H41 H41 H 0 1 N N N 94.494 89.589 71.558 -18.024 -1.860 0.267 H41 KGD 79 KGD H42 H42 H 0 1 N N N 93.105 88.440 75.319 -14.595 -3.131 1.401 H42 KGD 80 KGD H43 H43 H 0 1 N N N 93.906 87.107 74.421 -14.949 -3.885 -0.172 H43 KGD 81 KGD H44 H44 H 0 1 N N N 94.811 88.615 74.785 -13.835 -2.500 -0.080 H44 KGD 82 KGD H45 H45 H 0 1 N N N 95.940 92.206 71.982 -9.996 1.997 0.513 H45 KGD 83 KGD H47 H47 H 0 1 N N N 95.975 91.550 68.797 -8.988 -0.489 -0.990 H47 KGD 84 KGD H49 H49 H 0 1 N N N 105.537 92.335 68.839 -0.419 1.342 0.604 H49 KGD 85 KGD H52 H52 H 0 1 N N N 103.521 91.693 66.388 -1.792 -0.984 -0.924 H52 KGD 86 KGD H54 H54 H 0 1 N N N 98.618 91.592 67.904 -6.594 -0.648 -0.965 H54 KGD 87 KGD H56 H56 H 0 1 N N N 97.461 92.337 72.109 -7.606 1.963 1.831 H56 KGD 88 KGD H57 H57 H 0 1 N N N 99.000 91.468 71.789 -6.650 2.715 0.531 H57 KGD 89 KGD H58 H58 H 0 1 N N N 98.874 93.227 71.448 -8.426 2.846 0.520 H58 KGD 90 KGD H59 H59 H 0 1 N N N 100.624 92.260 70.383 -5.217 1.680 0.564 H59 KGD 91 KGD H61 H61 H 0 1 N N N 101.003 91.654 67.225 -4.193 -0.815 -0.944 H61 KGD 92 KGD H62 H62 H 0 1 N N N 102.457 92.434 70.653 -2.726 2.724 0.135 H62 KGD 93 KGD H63 H63 H 0 1 N N N 103.983 91.553 70.303 -3.682 1.972 1.434 H63 KGD 94 KGD H64 H64 H 0 1 N N N 103.868 93.315 69.975 -1.907 1.842 1.446 H64 KGD 95 # # 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 KGD CAK CAH SING N N 1 KGD CAN CAM SING N N 2 KGD OAA CAI DOUB N N 3 KGD CAU CAR SING N N 4 KGD CAH CAI SING N N 5 KGD CAH CAD DOUB N N 6 KGD CAI CAE SING N N 7 KGD CAJ CAD SING N N 8 KGD CAJ CAL DOUB N E 9 KGD CAM CAL SING N N 10 KGD CAM CAO DOUB N E 11 KGD CAP CAO SING N N 12 KGD CAP CAQ DOUB N E 13 KGD CAD CAB SING N N 14 KGD CAR CAQ SING N N 15 KGD CAR CAV DOUB N E 16 KGD CAE CAC SING N N 17 KGD CBB CAV SING N N 18 KGD CBB CBG DOUB N E 19 KGD CAB CAG SING N N 20 KGD CAB CAC SING N N 21 KGD CAB CAF SING N N 22 KGD CBI CBG SING N N 23 KGD CBI CBL DOUB N E 24 KGD CBN CBL SING N N 25 KGD CBN CBM DOUB N E 26 KGD CBL CBO SING N N 27 KGD CBJ CBM SING N N 28 KGD CBJ CBH DOUB N E 29 KGD CBF CBH SING N N 30 KGD CBF CBE DOUB N E 31 KGD CBH CBK SING N N 32 KGD CBA CBE SING N N 33 KGD CBA CAW DOUB N E 34 KGD CAT CAS SING N N 35 KGD CAT CAX SING N N 36 KGD CAS CAW SING N N 37 KGD CBC CAY SING N N 38 KGD CAW CAZ SING N N 39 KGD CAX CAY DOUB N N 40 KGD CAY CBD SING N N 41 KGD CAC H1 SING N N 42 KGD CAC H2 SING N N 43 KGD CAE H3 SING N N 44 KGD CAE H4 SING N N 45 KGD CAF H5 SING N N 46 KGD CAF H6 SING N N 47 KGD CAF H7 SING N N 48 KGD CAG H8 SING N N 49 KGD CAG H9 SING N N 50 KGD CAG H10 SING N N 51 KGD CAJ H11 SING N N 52 KGD CAK H12 SING N N 53 KGD CAK H13 SING N N 54 KGD CAK H14 SING N N 55 KGD CAL H15 SING N N 56 KGD CAN H16 SING N N 57 KGD CAN H17 SING N N 58 KGD CAN H18 SING N N 59 KGD CAO H19 SING N N 60 KGD CAP H20 SING N N 61 KGD CAQ H22 SING N N 62 KGD CAS H23 SING N N 63 KGD CAS H24 SING N N 64 KGD CAT H25 SING N N 65 KGD CAT H26 SING N N 66 KGD CAU H27 SING N N 67 KGD CAU H28 SING N N 68 KGD CAU H29 SING N N 69 KGD CAV H30 SING N N 70 KGD CAX H32 SING N N 71 KGD CAZ H33 SING N N 72 KGD CAZ H34 SING N N 73 KGD CAZ H35 SING N N 74 KGD CBA H36 SING N N 75 KGD CBB H37 SING N N 76 KGD CBC H39 SING N N 77 KGD CBC H40 SING N N 78 KGD CBC H41 SING N N 79 KGD CBD H42 SING N N 80 KGD CBD H43 SING N N 81 KGD CBD H44 SING N N 82 KGD CBE H45 SING N N 83 KGD CBF H47 SING N N 84 KGD CBG H49 SING N N 85 KGD CBI H52 SING N N 86 KGD CBJ H54 SING N N 87 KGD CBK H56 SING N N 88 KGD CBK H57 SING N N 89 KGD CBK H58 SING N N 90 KGD CBM H59 SING N N 91 KGD CBN H61 SING N N 92 KGD CBO H62 SING N N 93 KGD CBO H63 SING N N 94 KGD CBO H64 SING N N 95 # # 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 KGD SMILES ACDLabs 12.01 "C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=[C@H]C=[C@H]\C=C(/C)\C=[C@H]/C=C(/C=[C@H]/C=C(/CC\C=C(\C)C)C)C)C)C)C)=O)C" KGD InChI InChI 1.03 "InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+" KGD InChIKey InChI 1.03 BRKQDNOGSHYATK-HNNISBQLSA-N KGD SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C" KGD SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C" KGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C" KGD SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C" # # 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 KGD "SYSTEMATIC NAME" ACDLabs 12.01 "beta,psi-caroten-4-one" KGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGD "Create component" 2018-02-02 PDBJ KGD "Initial release" 2018-05-02 RCSB KGD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KGD _pdbx_chem_comp_synonyms.name Keto-gamma-carotene _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##