data_41J # _chem_comp.id 41J _chem_comp.name "Pinnatoxin G" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H63 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-12 _chem_comp.pdbx_modified_date 2015-05-29 _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 693.952 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41J _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 4XK9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 41J C1 C1 C 0 1 N N N 64.436 -5.630 25.490 64.436 -5.630 25.490 C1 41J 1 41J C2 C2 C 0 1 N N N 64.996 -6.599 24.788 64.996 -6.599 24.788 C2 41J 2 41J C6 C3 C 0 1 N N N 72.189 -5.513 20.598 72.189 -5.513 20.598 C6 41J 3 41J C8 C4 C 0 1 N N N 65.837 -6.371 23.596 65.837 -6.371 23.596 C8 41J 4 41J C10 C5 C 0 1 N N N 66.840 -4.952 21.743 66.840 -4.952 21.743 C10 41J 5 41J C13 C6 C 0 1 N N N 66.268 -7.455 22.952 66.268 -7.455 22.952 C13 41J 6 41J C15 C7 C 0 1 N N S 68.035 -8.663 21.709 68.035 -8.663 21.709 C15 41J 7 41J C17 C8 C 0 1 N N R 68.700 -10.321 20.240 68.700 -10.321 20.240 C17 41J 8 41J C18 C9 C 0 1 N N N 69.989 -10.994 19.776 69.989 -10.994 19.776 C18 41J 9 41J C21 C10 C 0 1 N N R 71.296 -10.354 20.247 71.296 -10.354 20.247 C21 41J 10 41J C22 C11 C 0 1 N N N 71.225 -6.823 23.326 71.225 -6.823 23.326 C22 41J 11 41J O52 O1 O 0 1 N N N 76.416 -8.396 18.620 76.416 -8.396 18.620 O52 41J 12 41J C51 C12 C 0 1 N N R 75.379 -8.420 17.630 75.379 -8.420 17.630 C51 41J 13 41J C53 C13 C 0 1 N N N 75.957 -8.520 16.209 75.957 -8.520 16.209 C53 41J 14 41J C50 C14 C 0 1 N N N 74.594 -7.123 17.817 74.594 -7.123 17.817 C50 41J 15 41J C49 C15 C 0 1 N N N 73.256 -7.096 17.077 73.256 -7.096 17.077 C49 41J 16 41J C48 C16 C 0 1 N N S 72.467 -8.394 17.238 72.467 -8.394 17.238 C48 41J 17 41J O47 O2 O 0 1 N N N 73.319 -9.528 17.102 73.319 -9.528 17.102 O47 41J 18 41J C43 C17 C 0 1 N N R 74.456 -9.583 17.965 74.456 -9.583 17.965 C43 41J 19 41J O44 O3 O 0 1 N N N 74.034 -9.499 19.313 74.034 -9.499 19.313 O44 41J 20 41J C42 C18 C 0 1 N N N 75.087 -10.967 17.864 75.087 -10.967 17.864 C42 41J 21 41J C55 C19 C 0 1 N N N 74.623 -11.716 19.103 74.623 -11.716 19.103 C55 41J 22 41J C23 C20 C 0 1 N N R 73.704 -10.757 19.855 73.704 -10.757 19.855 C23 41J 23 41J O48 O4 O 0 1 N N N 72.325 -11.041 19.528 72.325 -11.041 19.528 O48 41J 24 41J C80 C21 C 0 1 N N N 73.940 -10.800 21.353 73.940 -10.800 21.353 C80 41J 25 41J C60 C22 C 0 1 N N N 72.879 -10.004 22.097 72.879 -10.004 22.097 C60 41J 26 41J C81 C23 C 0 1 N N N 71.488 -10.522 21.743 71.488 -10.522 21.743 C81 41J 27 41J O65 O5 O 0 1 N N N 68.318 -10.895 21.472 68.318 -10.895 21.472 O65 41J 28 41J O16 O6 O 0 1 N N N 68.768 -8.910 20.501 68.768 -8.910 20.501 O16 41J 29 41J C64 C24 C 0 1 N N N 67.596 -10.653 19.253 67.596 -10.653 19.253 C64 41J 30 41J C63 C25 C 0 1 N N R 66.231 -10.142 19.697 66.231 -10.142 19.697 C63 41J 31 41J C67 C26 C 0 1 N N N 65.085 -10.783 18.922 65.085 -10.783 18.922 C67 41J 32 41J C62 C27 C 0 1 N N R 66.039 -10.275 21.202 66.039 -10.275 21.202 C62 41J 33 41J O66 O7 O 0 1 N N N 65.607 -11.590 21.498 65.607 -11.590 21.498 O66 41J 34 41J C37 C28 C 0 1 N N N 71.357 -8.517 16.180 71.357 -8.517 16.180 C37 41J 35 41J C36 C29 C 0 1 N N N 70.328 -7.411 16.277 70.328 -7.411 16.277 C36 41J 36 41J C38 C30 C 0 1 N N N 70.087 -6.694 15.209 70.087 -6.694 15.209 C38 41J 37 41J C35 C31 C 0 1 N N N 69.640 -7.204 17.607 69.640 -7.204 17.607 C35 41J 38 41J C34 C32 C 0 1 N N N 68.430 -6.290 17.568 68.430 -6.290 17.568 C34 41J 39 41J C33 C33 C 0 1 N N N 67.672 -6.366 18.886 67.672 -6.366 18.886 C33 41J 40 41J C32 C34 C 0 1 N N N 68.337 -5.761 20.112 68.337 -5.761 20.112 C32 41J 41 41J N31 N1 N 0 1 N N N 69.258 -4.938 19.878 69.258 -4.938 19.878 N31 41J 42 41J C30 C35 C 0 1 N N N 70.116 -4.151 20.755 70.116 -4.151 20.755 C30 41J 43 41J C29 C36 C 0 1 N N R 71.059 -5.076 21.526 71.059 -5.076 21.526 C29 41J 44 41J C46 C37 C 0 1 N N S 70.382 -6.277 22.167 70.382 -6.277 22.167 C46 41J 45 41J C28 C38 C 0 1 N N N 68.955 -5.944 22.622 68.955 -5.944 22.622 C28 41J 46 41J C27 C39 C 0 1 N N R 67.867 -6.063 21.537 67.867 -6.063 21.537 C27 41J 47 41J C9 C40 C 0 1 N N N 66.176 -4.974 23.116 66.176 -4.974 23.116 C9 41J 48 41J C12 C41 C 0 1 N N S 67.119 -7.419 21.694 67.119 -7.419 21.694 C12 41J 49 41J C61 C42 C 0 1 N N R 67.339 -10.007 21.969 67.339 -10.007 21.969 C61 41J 50 41J H1 H1 H 0 1 N N N 64.583 -4.600 25.201 64.583 -4.600 25.201 H1 41J 51 41J H2 H2 H 0 1 N N N 63.832 -5.868 26.353 63.832 -5.868 26.353 H2 41J 52 41J H3 H3 H 0 1 N N N 64.829 -7.618 25.105 64.829 -7.618 25.105 H3 41J 53 41J H4 H4 H 0 1 N N N 72.874 -6.179 21.142 72.874 -6.179 21.142 H4 41J 54 41J H5 H5 H 0 1 N N N 71.768 -6.047 19.734 71.768 -6.047 19.734 H5 41J 55 41J H6 H6 H 0 1 N N N 72.740 -4.627 20.249 72.740 -4.627 20.249 H6 41J 56 41J H7 H7 H 0 1 N N N 67.347 -3.984 21.618 67.347 -3.984 21.618 H7 41J 57 41J H8 H8 H 0 1 N N N 66.057 -5.057 20.977 66.057 -5.057 20.978 H8 41J 58 41J H9 H9 H 0 1 N N N 65.995 -8.421 23.350 65.995 -8.421 23.350 H9 41J 59 41J H10 H10 H 0 1 N N N 68.759 -8.515 22.524 68.759 -8.515 22.524 H10 41J 60 41J H11 H11 H 0 1 N N N 69.974 -12.032 20.139 69.974 -12.032 20.139 H11 41J 61 41J H12 H12 H 0 1 N N N 69.992 -10.990 18.676 69.992 -10.990 18.676 H12 41J 62 41J H13 H13 H 0 1 N N N 71.291 -9.283 19.994 71.291 -9.283 19.994 H13 41J 63 41J H14 H14 H 0 1 N N N 70.716 -7.690 23.773 70.716 -7.690 23.774 H14 41J 64 41J H15 H15 H 0 1 N N N 72.211 -7.131 22.949 72.211 -7.131 22.948 H15 41J 65 41J H16 H16 H 0 1 N N N 71.352 -6.039 24.087 71.353 -6.039 24.087 H16 41J 66 41J H17 H17 H 0 1 N N N 76.028 -8.334 19.485 76.027 -8.334 19.485 H17 41J 67 41J H18 H18 H 0 1 N N N 76.515 -9.462 16.105 76.515 -9.462 16.105 H18 41J 68 41J H19 H19 H 0 1 N N N 75.136 -8.498 15.477 75.136 -8.498 15.477 H19 41J 69 41J H20 H20 H 0 1 N N N 76.633 -7.671 16.028 76.633 -7.671 16.028 H20 41J 70 41J H21 H21 H 0 1 N N N 75.210 -6.289 17.449 75.210 -6.289 17.449 H21 41J 71 41J H22 H22 H 0 1 N N N 74.398 -6.988 18.891 74.398 -6.988 18.891 H22 41J 72 41J H23 H23 H 0 1 N N N 73.449 -6.932 16.007 73.449 -6.932 16.007 H23 41J 73 41J H24 H24 H 0 1 N N N 72.652 -6.266 17.472 72.652 -6.266 17.472 H24 41J 74 41J H25 H25 H 0 1 N N N 71.998 -8.396 18.233 71.998 -8.396 18.233 H25 41J 75 41J H26 H26 H 0 1 N N N 74.744 -11.480 16.954 74.744 -11.480 16.954 H26 41J 76 41J H27 H27 H 0 1 N N N 76.184 -10.889 17.850 76.184 -10.889 17.850 H27 41J 77 41J H28 H28 H 0 1 N N N 74.074 -12.625 18.817 74.074 -12.625 18.817 H28 41J 78 41J H29 H29 H 0 1 N N N 75.485 -11.990 19.729 75.485 -11.990 19.729 H29 41J 79 41J H30 H30 H 0 1 N N N 73.908 -11.846 21.692 73.908 -11.846 21.692 H30 41J 80 41J H31 H31 H 0 1 N N N 74.930 -10.373 21.573 74.930 -10.373 21.573 H31 41J 81 41J H32 H32 H 0 1 N N N 73.040 -10.107 23.180 73.040 -10.107 23.180 H32 41J 82 41J H33 H33 H 0 1 N N N 72.955 -8.944 21.814 72.955 -8.944 21.814 H33 41J 83 41J H34 H34 H 0 1 N N N 70.725 -9.945 22.285 70.725 -9.945 22.285 H34 41J 84 41J H35 H35 H 0 1 N N N 71.405 -11.585 22.014 71.405 -11.585 22.014 H35 41J 85 41J H36 H36 H 0 1 N N N 67.542 -11.746 19.141 67.542 -11.746 19.141 H36 41J 86 41J H37 H37 H 0 1 N N N 67.843 -10.197 18.283 67.843 -10.197 18.283 H37 41J 87 41J H38 H38 H 0 1 N N N 66.205 -9.066 19.468 66.205 -9.066 19.468 H38 41J 88 41J H39 H39 H 0 1 N N N 64.127 -10.379 19.282 64.127 -10.379 19.282 H39 41J 89 41J H40 H40 H 0 1 N N N 65.197 -10.560 17.851 65.197 -10.560 17.851 H40 41J 90 41J H41 H41 H 0 1 N N N 65.104 -11.872 19.074 65.104 -11.872 19.074 H41 41J 91 41J H42 H42 H 0 1 N N N 65.283 -9.545 21.527 65.283 -9.545 21.527 H42 41J 92 41J H43 H43 H 0 1 N N N 65.485 -11.680 22.436 65.485 -11.680 22.436 H43 41J 93 41J H44 H44 H 0 1 N N N 70.848 -9.483 16.315 70.848 -9.483 16.315 H44 41J 94 41J H45 H45 H 0 1 N N N 71.818 -8.482 15.182 71.818 -8.482 15.182 H45 41J 95 41J H46 H46 H 0 1 N N N 69.322 -5.938 15.439 69.322 -5.938 15.439 H46 41J 96 41J H47 H47 H 0 1 N N N 71.012 -6.193 14.887 71.012 -6.193 14.887 H47 41J 97 41J H48 H48 H 0 1 N N N 69.725 -7.348 14.402 69.725 -7.348 14.402 H48 41J 98 41J H49 H49 H 0 1 N N N 69.984 -7.672 18.517 69.984 -7.672 18.517 H49 41J 99 41J H50 H50 H 0 1 N N N 68.762 -5.255 17.399 68.762 -5.255 17.399 H50 41J 100 41J H51 H51 H 0 1 N N N 67.766 -6.601 16.748 67.766 -6.601 16.748 H51 41J 101 41J H52 H52 H 0 1 N N N 66.711 -5.850 18.744 66.711 -5.850 18.744 H52 41J 102 41J H53 H53 H 0 1 N N N 67.489 -7.429 19.101 67.490 -7.429 19.101 H53 41J 103 41J H54 H54 H 0 1 N N N 70.708 -3.448 20.151 70.708 -3.447 20.151 H54 41J 104 41J H55 H55 H 0 1 N N N 69.493 -3.589 21.467 69.493 -3.589 21.467 H55 41J 105 41J H56 H56 H 0 1 N N N 71.510 -4.482 22.335 71.510 -4.482 22.335 H56 41J 106 41J H57 H57 H 0 1 N N N 70.312 -7.068 21.406 70.312 -7.068 21.406 H57 41J 107 41J H58 H58 H 0 1 N N N 68.951 -4.909 22.994 68.951 -4.909 22.994 H58 41J 108 41J H59 H59 H 0 1 N N N 68.692 -6.629 23.442 68.692 -6.629 23.442 H59 41J 109 41J H60 H60 H 0 1 N N N 66.861 -4.512 23.842 66.861 -4.512 23.842 H60 41J 110 41J H61 H61 H 0 1 N N N 65.247 -4.388 23.064 65.247 -4.388 23.064 H61 41J 111 41J H62 H62 H 0 1 N N N 66.444 -7.520 20.832 66.444 -7.520 20.832 H62 41J 112 41J H63 H63 H 0 1 N N N 67.174 -10.142 23.048 67.174 -10.142 23.048 H63 41J 113 # 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 41J C38 C36 SING N N 1 41J C37 C36 SING N N 2 41J C37 C48 SING N N 3 41J C53 C51 SING N N 4 41J C36 C35 DOUB N E 5 41J C49 C48 SING N N 6 41J C49 C50 SING N N 7 41J O47 C48 SING N N 8 41J O47 C43 SING N N 9 41J C34 C35 SING N N 10 41J C34 C33 SING N N 11 41J C51 C50 SING N N 12 41J C51 C43 SING N N 13 41J C51 O52 SING N N 14 41J C42 C43 SING N N 15 41J C42 C55 SING N N 16 41J C43 O44 SING N N 17 41J C33 C32 SING N N 18 41J C67 C63 SING N N 19 41J C55 C23 SING N N 20 41J C64 C63 SING N N 21 41J C64 C17 SING N N 22 41J O44 C23 SING N N 23 41J O48 C23 SING N N 24 41J O48 C21 SING N N 25 41J C63 C62 SING N N 26 41J C18 C17 SING N N 27 41J C18 C21 SING N N 28 41J C23 C80 SING N N 29 41J N31 C32 DOUB N N 30 41J N31 C30 SING N N 31 41J C32 C27 SING N N 32 41J C17 O16 SING N N 33 41J C17 O65 SING N N 34 41J C21 C81 SING N N 35 41J O16 C15 SING N N 36 41J C6 C29 SING N N 37 41J C30 C29 SING N N 38 41J C62 O66 SING N N 39 41J C62 C61 SING N N 40 41J C80 C60 SING N N 41 41J O65 C61 SING N N 42 41J C29 C46 SING N N 43 41J C27 C12 SING N N 44 41J C27 C10 SING N N 45 41J C27 C28 SING N N 46 41J C12 C15 SING N N 47 41J C12 C13 SING N N 48 41J C15 C61 SING N N 49 41J C81 C60 SING N N 50 41J C10 C9 SING N N 51 41J C46 C28 SING N N 52 41J C46 C22 SING N N 53 41J C13 C8 DOUB N N 54 41J C9 C8 SING N N 55 41J C8 C2 SING N N 56 41J C2 C1 DOUB N N 57 41J C1 H1 SING N N 58 41J C1 H2 SING N N 59 41J C2 H3 SING N N 60 41J C6 H4 SING N N 61 41J C6 H5 SING N N 62 41J C6 H6 SING N N 63 41J C10 H7 SING N N 64 41J C10 H8 SING N N 65 41J C13 H9 SING N N 66 41J C15 H10 SING N N 67 41J C18 H11 SING N N 68 41J C18 H12 SING N N 69 41J C21 H13 SING N N 70 41J C22 H14 SING N N 71 41J C22 H15 SING N N 72 41J C22 H16 SING N N 73 41J O52 H17 SING N N 74 41J C53 H18 SING N N 75 41J C53 H19 SING N N 76 41J C53 H20 SING N N 77 41J C50 H21 SING N N 78 41J C50 H22 SING N N 79 41J C49 H23 SING N N 80 41J C49 H24 SING N N 81 41J C48 H25 SING N N 82 41J C42 H26 SING N N 83 41J C42 H27 SING N N 84 41J C55 H28 SING N N 85 41J C55 H29 SING N N 86 41J C80 H30 SING N N 87 41J C80 H31 SING N N 88 41J C60 H32 SING N N 89 41J C60 H33 SING N N 90 41J C81 H34 SING N N 91 41J C81 H35 SING N N 92 41J C64 H36 SING N N 93 41J C64 H37 SING N N 94 41J C63 H38 SING N N 95 41J C67 H39 SING N N 96 41J C67 H40 SING N N 97 41J C67 H41 SING N N 98 41J C62 H42 SING N N 99 41J O66 H43 SING N N 100 41J C37 H44 SING N N 101 41J C37 H45 SING N N 102 41J C38 H46 SING N N 103 41J C38 H47 SING N N 104 41J C38 H48 SING N N 105 41J C35 H49 SING N N 106 41J C34 H50 SING N N 107 41J C34 H51 SING N N 108 41J C33 H52 SING N N 109 41J C33 H53 SING N N 110 41J C30 H54 SING N N 111 41J C30 H55 SING N N 112 41J C29 H56 SING N N 113 41J C46 H57 SING N N 114 41J C28 H58 SING N N 115 41J C28 H59 SING N N 116 41J C9 H60 SING N N 117 41J C9 H61 SING N N 118 41J C12 H62 SING N N 119 41J C61 H63 SING N N 120 # 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 41J SMILES ACDLabs 12.01 "O6C78OC1(OC(CCC1(O)C)CC(=CCCC2=NCC(C)C(C)CC23CCC(\C=C)=CC3C5OC4(OC5C(O)C(C)C4)CC6CCC7)C)CC8" 41J InChI InChI 1.03 ;InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,10,21,27-29,31-33,35-37,44-45H,1,8-9,11-20,22-25H2,2-6H3/b26-10+/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 ; 41J InChIKey InChI 1.03 KOWHOZGQQMALMV-WVYVHXBHSA-N 41J SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN=C2CC/C=C(C)/C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C=C)O5)O4)O3" 41J SMILES CACTVS 3.385 "C[CH]1CN=C2CCC=C(C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CCC[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[CH](O7)[CH]8C=C(CC[C]28C[CH]1C)C=C)O5)O4)O3" 41J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)C/C(=C/CCC3=NC[C@@H]1C)/C)(C)O)C)O)C=C" 41J SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=CCCC3=NCC1C)C)(C)O)C)O)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 41J "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R,3R,7R,10R,11R,14S,16E,23R,24S,26R,31S,32S,33R,34R,35R)-29-ethenyl-11,16,23,24,35-pentamethyl-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-16,20,29-triene-11,34-diol (non-preferred name) ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41J "Create component" 2015-01-12 EBI 41J "Initial release" 2015-06-03 RCSB #