data_CUY # _chem_comp.id CUY _chem_comp.name "tetracosyl octadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H84 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-03 _chem_comp.pdbx_modified_date 2017-10-27 _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 621.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WKG _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 CUY CBD C1 C 0 1 N N N -1.842 13.348 16.502 16.313 0.380 0.000 CBD CUY 1 CUY CBE C2 C 0 1 N N N -1.544 12.280 15.462 15.052 -0.485 -0.000 CBE CUY 2 CUY CBF C3 C 0 1 N N N -0.321 12.556 14.597 13.815 0.416 0.000 CBF CUY 3 CUY CBG C4 C 0 1 N N N -0.284 11.806 13.265 12.554 -0.450 -0.000 CBG CUY 4 CUY CBH C5 C 0 1 N N N -1.000 12.542 12.144 11.317 0.451 0.000 CBH CUY 5 CUY CBI C6 C 0 1 N N N -0.722 11.982 10.753 10.055 -0.414 -0.000 CBI CUY 6 CUY CBJ C7 C 0 1 N N N -1.169 12.872 9.591 8.819 0.487 0.000 CBJ CUY 7 CUY CBK C8 C 0 1 N N N -0.559 14.273 9.581 7.557 -0.379 -0.000 CBK CUY 8 CUY CBL C9 C 0 1 N N N -0.684 15.024 8.262 6.321 0.522 0.000 CBL CUY 9 CUY CBM C10 C 0 1 N N N 0.132 16.318 8.207 5.059 -0.343 -0.000 CBM CUY 10 CUY CAW C11 C 0 1 N N N 1.343 16.303 7.274 3.822 0.558 0.000 CAW CUY 11 CUY CAV C12 C 0 1 N N N 1.722 17.694 6.751 2.561 -0.308 -0.000 CAV CUY 12 CUY CAU C13 C 0 1 N N N 2.698 17.705 5.590 1.324 0.593 0.000 CAU CUY 13 CUY CAT C14 C 0 1 N N N 2.531 18.827 4.565 0.062 -0.272 -0.000 CAT CUY 14 CUY CAS C15 C 0 1 N N N 1.807 18.437 3.270 -1.174 0.629 0.000 CAS CUY 15 CUY CAR C16 C 0 1 N N N 2.404 19.066 2.030 -2.436 -0.237 -0.000 CAR CUY 16 CUY OAQ O1 O 0 1 N N N 1.598 18.754 0.855 -3.609 0.618 0.000 OAQ CUY 17 CUY CAP C17 C 0 1 N N N 2.062 19.167 -0.343 -4.806 0.010 0.000 CAP CUY 18 CUY OBO O2 O 0 1 N N N 3.143 19.665 -0.503 -4.871 -1.196 -0.001 OBO CUY 19 CUY CAO C18 C 0 1 N N N 1.052 18.971 -1.445 -6.069 0.833 0.000 CAO CUY 20 CUY CAN C19 C 0 1 N N N 1.624 18.696 -2.844 -7.284 -0.097 -0.000 CAN CUY 21 CUY CAM C20 C 0 1 N N N 0.832 19.411 -3.942 -8.566 0.738 0.000 CAM CUY 22 CUY CAL C21 C 0 1 N N N 0.395 18.597 -5.160 -9.780 -0.193 -0.000 CAL CUY 23 CUY CAK C22 C 0 1 N N N -0.364 19.401 -6.222 -11.062 0.642 0.000 CAK CUY 24 CUY CAJ C23 C 0 1 N N N -1.682 18.781 -6.713 -12.277 -0.288 -0.000 CAJ CUY 25 CUY CAI C24 C 0 1 N N N -2.729 19.771 -7.242 -13.559 0.547 0.000 CAI CUY 26 CUY CAH C25 C 0 1 N N N -3.928 20.030 -6.319 -14.774 -0.384 -0.000 CAH CUY 27 CUY CAG C26 C 0 1 N N N -3.977 21.408 -5.651 -16.056 0.451 0.000 CAG CUY 28 CUY CAF C27 C 0 1 N N N -4.953 21.525 -4.470 -17.270 -0.479 -0.000 CAF CUY 29 CUY CAE C28 C 0 1 N N N -4.993 22.901 -3.776 -18.552 0.356 0.000 CAE CUY 30 CUY CAD C29 C 0 1 N N N -6.336 23.230 -3.117 -19.767 -0.574 -0.000 CAD CUY 31 CUY CAC C30 C 0 1 N N N -6.475 24.535 -2.305 -21.049 0.261 0.000 CAC CUY 32 CUY CAB C31 C 0 1 N N N -7.928 24.794 -1.882 -22.264 -0.669 -0.000 CAB CUY 33 CUY CAA C32 C 0 1 N N N -8.169 25.610 -0.616 -23.545 0.166 0.000 CAA CUY 34 CUY C40 C33 C 0 1 N N N -9.223 25.002 0.318 -24.760 -0.765 -0.000 C40 CUY 35 CUY C41 C34 C 0 1 N N N -10.216 25.997 0.889 -26.042 0.070 0.000 C41 CUY 36 CUY H1 H1 H 0 1 N N N -2.578 13.253 17.314 16.322 1.010 -0.890 H1 CUY 37 CUY H2 H2 H 0 1 N N N -1.286 14.290 16.620 16.322 1.009 0.891 H2 CUY 38 CUY H4 H4 H 0 1 N N N -2.419 12.193 14.801 15.043 -1.114 -0.891 H4 CUY 39 CUY H5 H5 H 0 1 N N N -1.384 11.326 15.987 15.043 -1.115 0.889 H5 CUY 40 CUY H6 H6 H 0 1 N N N 0.573 12.273 15.172 13.824 1.044 0.891 H6 CUY 41 CUY H7 H7 H 0 1 N N N -0.293 13.634 14.381 13.824 1.046 -0.889 H7 CUY 42 CUY H8 H8 H 0 1 N N N -0.764 10.826 13.402 12.545 -1.079 -0.891 H8 CUY 43 CUY H9 H9 H 0 1 N N N 0.767 11.662 12.974 12.545 -1.079 0.889 H9 CUY 44 CUY H10 H10 H 0 1 N N N -0.680 13.594 12.163 11.326 1.080 0.891 H10 CUY 45 CUY H11 H11 H 0 1 N N N -2.083 12.484 12.329 11.326 1.081 -0.889 H11 CUY 46 CUY H12 H12 H 0 1 N N N -1.244 11.018 10.664 10.046 -1.043 -0.891 H12 CUY 47 CUY H13 H13 H 0 1 N N N 0.362 11.822 10.661 10.046 -1.044 0.889 H13 CUY 48 CUY H14 H14 H 0 1 N N N -2.263 12.976 9.642 8.828 1.115 0.891 H14 CUY 49 CUY H15 H15 H 0 1 N N N -0.891 12.372 8.651 8.828 1.116 -0.889 H15 CUY 50 CUY H16 H16 H 0 1 N N N 0.511 14.180 9.820 7.548 -1.008 -0.891 H16 CUY 51 CUY H17 H17 H 0 1 N N N -1.059 14.868 10.360 7.548 -1.008 0.890 H17 CUY 52 CUY H18 H18 H 0 1 N N N -1.743 15.275 8.105 6.330 1.151 0.891 H18 CUY 53 CUY H19 H19 H 0 1 N N N -0.340 14.363 7.453 6.330 1.152 -0.889 H19 CUY 54 CUY H20 H20 H 0 1 N N N 0.492 16.533 9.224 5.050 -0.972 -0.891 H20 CUY 55 CUY H21 H21 H 0 1 N N N -0.538 17.126 7.877 5.050 -0.973 0.890 H21 CUY 56 CUY H22 H22 H 0 1 N N N 1.113 15.657 6.414 3.831 1.186 0.891 H22 CUY 57 CUY H23 H23 H 0 1 N N N 2.202 15.890 7.823 3.831 1.187 -0.889 H23 CUY 58 CUY H24 H24 H 0 1 N N N 2.174 18.258 7.580 2.552 -0.937 -0.891 H24 CUY 59 CUY H25 H25 H 0 1 N N N 0.800 18.198 6.425 2.552 -0.938 0.890 H25 CUY 60 CUY H26 H26 H 0 1 N N N 2.594 16.748 5.057 1.333 1.222 0.891 H26 CUY 61 CUY H27 H27 H 0 1 N N N 3.713 17.783 6.008 1.333 1.223 -0.889 H27 CUY 62 CUY H28 H28 H 0 1 N N N 3.533 19.192 4.296 0.054 -0.901 -0.891 H28 CUY 63 CUY H29 H29 H 0 1 N N N 1.961 19.638 5.041 0.054 -0.902 0.890 H29 CUY 64 CUY H30 H30 H 0 1 N N N 0.757 18.754 3.350 -1.165 1.257 0.891 H30 CUY 65 CUY H31 H31 H 0 1 N N N 1.853 17.343 3.162 -1.165 1.258 -0.889 H31 CUY 66 CUY H32 H32 H 0 1 N N N 3.423 18.678 1.883 -2.445 -0.866 -0.890 H32 CUY 67 CUY H33 H33 H 0 1 N N N 2.443 20.157 2.162 -2.445 -0.867 0.890 H33 CUY 68 CUY H34 H34 H 0 1 N N N 0.439 19.883 -1.506 -6.093 1.461 0.891 H34 CUY 69 CUY H35 H35 H 0 1 N N N 0.414 18.118 -1.169 -6.093 1.462 -0.889 H35 CUY 70 CUY H36 H36 H 0 1 N N N 1.593 17.613 -3.033 -7.260 -0.726 -0.890 H36 CUY 71 CUY H37 H37 H 0 1 N N N 2.667 19.044 -2.875 -7.260 -0.727 0.890 H37 CUY 72 CUY H38 H38 H 0 1 N N N 1.457 20.239 -4.309 -8.590 1.366 0.891 H38 CUY 73 CUY H39 H39 H 0 1 N N N -0.078 19.817 -3.477 -8.590 1.367 -0.889 H39 CUY 74 CUY H40 H40 H 0 1 N N N -0.259 17.783 -4.813 -9.756 -0.821 -0.890 H40 CUY 75 CUY H41 H41 H 0 1 N N N 1.294 18.171 -5.629 -9.756 -0.822 0.890 H41 CUY 76 CUY H42 H42 H 0 1 N N N 0.298 19.520 -7.092 -11.086 1.271 0.891 H42 CUY 77 CUY H43 H43 H 0 1 N N N -0.593 20.390 -5.797 -11.086 1.271 -0.889 H43 CUY 78 CUY H44 H44 H 0 1 N N N -2.131 18.232 -5.872 -12.253 -0.917 -0.891 H44 CUY 79 CUY H45 H45 H 0 1 N N N -1.443 18.077 -7.524 -12.253 -0.918 0.890 H45 CUY 80 CUY H46 H46 H 0 1 N N N -2.225 20.733 -7.419 -13.583 1.175 0.891 H46 CUY 81 CUY H47 H47 H 0 1 N N N -3.115 19.378 -8.194 -13.583 1.176 -0.889 H47 CUY 82 CUY H48 H48 H 0 1 N N N -4.844 19.913 -6.917 -14.750 -1.012 -0.891 H48 CUY 83 CUY H49 H49 H 0 1 N N N -2.968 21.645 -5.284 -16.080 1.080 0.891 H49 CUY 84 CUY H50 H50 H 0 1 N N N -5.964 21.304 -4.843 -17.246 -1.107 -0.891 H50 CUY 85 CUY H51 H51 H 0 1 N N N -4.667 20.775 -3.718 -17.246 -1.108 0.889 H51 CUY 86 CUY H52 H52 H 0 1 N N N -4.214 22.919 -3.000 -18.576 0.985 0.891 H52 CUY 87 CUY H53 H53 H 0 1 N N N -4.779 23.674 -4.529 -18.576 0.985 -0.890 H53 CUY 88 CUY H54 H54 H 0 1 N N N -7.087 23.269 -3.920 -19.743 -1.203 -0.891 H54 CUY 89 CUY H55 H55 H 0 1 N N N -6.571 22.400 -2.435 -19.743 -1.204 0.889 H55 CUY 90 CUY H56 H56 H 0 1 N N N -5.850 24.461 -1.403 -21.073 0.889 0.890 H56 CUY 91 CUY H57 H57 H 0 1 N N N -6.129 25.377 -2.923 -21.073 0.890 -0.890 H57 CUY 92 CUY H58 H58 H 0 1 N N N -8.421 25.323 -2.711 -22.240 -1.298 -0.891 H58 CUY 93 CUY H59 H59 H 0 1 N N N -8.406 23.814 -1.736 -22.240 -1.299 0.889 H59 CUY 94 CUY H60 H60 H 0 1 N N N -7.220 25.686 -0.066 -23.569 0.794 0.890 H60 CUY 95 CUY H61 H61 H 0 1 N N N -8.504 26.616 -0.910 -23.569 0.795 -0.890 H61 CUY 96 CUY H62 H62 H 0 1 N N N -9.785 24.244 -0.247 -24.736 -1.393 -0.891 H62 CUY 97 CUY H63 H63 H 0 1 N N N -8.700 24.521 1.157 -24.736 -1.394 0.889 H63 CUY 98 CUY H64 H64 H 0 1 N N N -10.928 25.471 1.542 -26.066 0.699 0.890 H64 CUY 99 CUY H65 H65 H 0 1 N N N -9.678 26.759 1.471 -26.066 0.700 -0.890 H65 CUY 100 CUY H66 H66 H 0 1 N N N -10.763 26.482 0.067 -26.907 -0.593 -0.000 H66 CUY 101 CUY C1 C35 C 0 1 N N N ? ? ? 17.550 -0.521 -0.000 C1 CUY 102 CUY C2 C36 C 0 1 N N N ? ? ? 18.812 0.345 0.000 C2 CUY 103 CUY C3 C37 C 0 1 N N N ? ? ? 20.048 -0.556 -0.000 C3 CUY 104 CUY C4 C38 C 0 1 N N N ? ? ? 21.310 0.309 0.000 C4 CUY 105 CUY C5 C39 C 0 1 N N N ? ? ? 22.546 -0.592 -0.000 C5 CUY 106 CUY C6 C40 C 0 1 N N N ? ? ? 23.808 0.274 0.000 C6 CUY 107 CUY C7 C41 C 0 1 N N N ? ? ? 25.045 -0.627 -0.000 C7 CUY 108 CUY C8 C42 C 0 1 N N N ? ? ? 26.306 0.238 0.000 C8 CUY 109 CUY H3 H3 H 0 1 N N N -3.910 19.271 -5.523 -14.750 -1.013 0.889 H3 CUY 110 CUY H67 H67 H 0 1 N N N -4.273 22.145 -6.412 -16.080 1.081 -0.889 H67 CUY 111 CUY H68 H68 H 0 1 N N N ? ? ? 17.541 -1.150 0.889 H68 CUY 112 CUY H69 H69 H 0 1 N N N ? ? ? 17.541 -1.150 -0.891 H69 CUY 113 CUY H70 H70 H 0 1 N N N ? ? ? 18.821 0.975 -0.890 H70 CUY 114 CUY H71 H71 H 0 1 N N N ? ? ? 18.821 0.974 0.891 H71 CUY 115 CUY H72 H72 H 0 1 N N N ? ? ? 20.039 -1.186 0.889 H72 CUY 116 CUY H73 H73 H 0 1 N N N ? ? ? 20.039 -1.185 -0.891 H73 CUY 117 CUY H74 H74 H 0 1 N N N ? ? ? 21.319 0.939 -0.890 H74 CUY 118 CUY H75 H75 H 0 1 N N N ? ? ? 21.319 0.938 0.891 H75 CUY 119 CUY H76 H76 H 0 1 N N N ? ? ? 22.538 -1.221 0.889 H76 CUY 120 CUY H77 H77 H 0 1 N N N ? ? ? 22.538 -1.220 -0.891 H77 CUY 121 CUY H78 H78 H 0 1 N N N ? ? ? 23.817 0.904 -0.890 H78 CUY 122 CUY H79 H79 H 0 1 N N N ? ? ? 23.817 0.903 0.891 H79 CUY 123 CUY H80 H80 H 0 1 N N N ? ? ? 25.036 -1.257 0.889 H80 CUY 124 CUY H81 H81 H 0 1 N N N ? ? ? 25.036 -1.256 -0.891 H81 CUY 125 CUY H82 H82 H 0 1 N N N ? ? ? 26.315 0.868 -0.890 H82 CUY 126 CUY H83 H83 H 0 1 N N N ? ? ? 26.315 0.867 0.890 H83 CUY 127 CUY H84 H84 H 0 1 N N N ? ? ? 27.187 -0.403 -0.000 H84 CUY 128 # 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 CUY CAI CAJ SING N N 1 CUY CAI CAH SING N N 2 CUY CAJ CAK SING N N 3 CUY CAH CAG SING N N 4 CUY CAK CAL SING N N 5 CUY CAG CAF SING N N 6 CUY CAL CAM SING N N 7 CUY CAF CAE SING N N 8 CUY CAM CAN SING N N 9 CUY CAE CAD SING N N 10 CUY CAD CAC SING N N 11 CUY CAN CAO SING N N 12 CUY CAC CAB SING N N 13 CUY CAB CAA SING N N 14 CUY CAO CAP SING N N 15 CUY CAA C40 SING N N 16 CUY OBO CAP DOUB N N 17 CUY CAP OAQ SING N N 18 CUY C40 C41 SING N N 19 CUY OAQ CAR SING N N 20 CUY CAR CAS SING N N 21 CUY CAS CAT SING N N 22 CUY CAT CAU SING N N 23 CUY CAU CAV SING N N 24 CUY CAV CAW SING N N 25 CUY CAW CBM SING N N 26 CUY CBM CBL SING N N 27 CUY CBL CBK SING N N 28 CUY CBK CBJ SING N N 29 CUY CBJ CBI SING N N 30 CUY CBI CBH SING N N 31 CUY CBH CBG SING N N 32 CUY CBG CBF SING N N 33 CUY CBF CBE SING N N 34 CUY CBE CBD SING N N 35 CUY CBD H1 SING N N 36 CUY CBD H2 SING N N 37 CUY CBE H4 SING N N 38 CUY CBE H5 SING N N 39 CUY CBF H6 SING N N 40 CUY CBF H7 SING N N 41 CUY CBG H8 SING N N 42 CUY CBG H9 SING N N 43 CUY CBH H10 SING N N 44 CUY CBH H11 SING N N 45 CUY CBI H12 SING N N 46 CUY CBI H13 SING N N 47 CUY CBJ H14 SING N N 48 CUY CBJ H15 SING N N 49 CUY CBK H16 SING N N 50 CUY CBK H17 SING N N 51 CUY CBL H18 SING N N 52 CUY CBL H19 SING N N 53 CUY CBM H20 SING N N 54 CUY CBM H21 SING N N 55 CUY CAW H22 SING N N 56 CUY CAW H23 SING N N 57 CUY CAV H24 SING N N 58 CUY CAV H25 SING N N 59 CUY CAU H26 SING N N 60 CUY CAU H27 SING N N 61 CUY CAT H28 SING N N 62 CUY CAT H29 SING N N 63 CUY CAS H30 SING N N 64 CUY CAS H31 SING N N 65 CUY CAR H32 SING N N 66 CUY CAR H33 SING N N 67 CUY CAO H34 SING N N 68 CUY CAO H35 SING N N 69 CUY CAN H36 SING N N 70 CUY CAN H37 SING N N 71 CUY CAM H38 SING N N 72 CUY CAM H39 SING N N 73 CUY CAL H40 SING N N 74 CUY CAL H41 SING N N 75 CUY CAK H42 SING N N 76 CUY CAK H43 SING N N 77 CUY CAJ H44 SING N N 78 CUY CAJ H45 SING N N 79 CUY CAI H46 SING N N 80 CUY CAI H47 SING N N 81 CUY CAH H48 SING N N 82 CUY CAG H49 SING N N 83 CUY CAF H50 SING N N 84 CUY CAF H51 SING N N 85 CUY CAE H52 SING N N 86 CUY CAE H53 SING N N 87 CUY CAD H54 SING N N 88 CUY CAD H55 SING N N 89 CUY CAC H56 SING N N 90 CUY CAC H57 SING N N 91 CUY CAB H58 SING N N 92 CUY CAB H59 SING N N 93 CUY CAA H60 SING N N 94 CUY CAA H61 SING N N 95 CUY C40 H62 SING N N 96 CUY C40 H63 SING N N 97 CUY C41 H64 SING N N 98 CUY C41 H65 SING N N 99 CUY C41 H66 SING N N 100 CUY CBD C1 SING N N 101 CUY C1 C2 SING N N 102 CUY C2 C3 SING N N 103 CUY C3 C4 SING N N 104 CUY C4 C5 SING N N 105 CUY C5 C6 SING N N 106 CUY C6 C7 SING N N 107 CUY C7 C8 SING N N 108 CUY CAH H3 SING N N 109 CUY CAG H67 SING N N 110 CUY C1 H68 SING N N 111 CUY C1 H69 SING N N 112 CUY C2 H70 SING N N 113 CUY C2 H71 SING N N 114 CUY C3 H72 SING N N 115 CUY C3 H73 SING N N 116 CUY C4 H74 SING N N 117 CUY C4 H75 SING N N 118 CUY C5 H76 SING N N 119 CUY C5 H77 SING N N 120 CUY C6 H78 SING N N 121 CUY C6 H79 SING N N 122 CUY C7 H80 SING N N 123 CUY C7 H81 SING N N 124 CUY C8 H82 SING N N 125 CUY C8 H83 SING N N 126 CUY C8 H84 SING N N 127 # 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 CUY SMILES ACDLabs 12.01 "C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC" CUY InChI InChI 1.03 "InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3" CUY InChIKey InChI 1.03 JKKQRJTZBKHHOI-UHFFFAOYSA-N CUY SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC" CUY SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC" CUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC" CUY SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC" # 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 CUY "SYSTEMATIC NAME" ACDLabs 12.01 "tetracosyl octadecanoate" CUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "tetracosyl octadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CUY "Create component" 2017-10-03 RCSB CUY "Initial release" 2017-11-01 RCSB #