data_1Q0 # _chem_comp.id 1Q0 _chem_comp.name "(2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H70 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-23 _chem_comp.pdbx_modified_date 2013-07-12 _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 643.918 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Q0 _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 4K8N _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 1Q0 CAB CAB C 0 1 N N N 5.933 -54.913 8.015 -2.503 -13.552 0.384 CAB 1Q0 1 1Q0 CAM CAM C 0 1 N N N 6.508 -54.433 6.701 -1.539 -12.695 -0.439 CAM 1Q0 2 1Q0 CAR CAR C 0 1 N N N 7.591 -53.398 6.730 -0.997 -11.560 0.431 CAR 1Q0 3 1Q0 CAW CAW C 0 1 N N N 8.554 -53.416 5.567 -0.033 -10.703 -0.392 CAW 1Q0 4 1Q0 CBB CBB C 0 1 N N N 9.874 -52.686 5.702 0.510 -9.567 0.477 CBB 1Q0 5 1Q0 CBE CBE C 0 1 N N N 9.816 -51.237 6.135 1.473 -8.710 -0.345 CBE 1Q0 6 1Q0 CBG CBG C 0 1 N N N 11.099 -50.433 5.994 2.016 -7.574 0.524 CBG 1Q0 7 1Q0 CBH CBH C 0 1 N N N 11.211 -49.480 4.817 2.980 -6.717 -0.299 CBH 1Q0 8 1Q0 CBF CBF C 0 1 N N N 11.612 -50.056 3.474 3.522 -5.581 0.571 CBF 1Q0 9 1Q0 CBC CBC C 0 1 N N N 10.819 -49.621 2.268 4.486 -4.724 -0.252 CBC 1Q0 10 1Q0 CAZ CAZ C 0 1 N N N 11.469 -48.587 1.361 5.029 -3.589 0.618 CAZ 1Q0 11 1Q0 CAU CAU C 0 1 N N N 11.316 -48.774 -0.138 5.992 -2.731 -0.205 CAU 1Q0 12 1Q0 CAP CAP C 0 1 N N N 12.567 -49.105 -0.934 6.535 -1.596 0.665 CAP 1Q0 13 1Q0 CAJ CAJ C 0 1 N N N 12.481 -50.241 -1.942 7.484 -0.752 -0.145 CAJ 1Q0 14 1Q0 CAK CAK C 0 1 N N N 13.239 -50.042 -3.254 7.314 0.546 -0.211 CAK 1Q0 15 1Q0 CBP CBP C 0 1 N N R 14.546 -49.253 -3.207 6.292 1.217 0.669 CBP 1Q0 16 1Q0 OAE OAE O 0 1 N N N 14.553 -48.051 -3.447 6.913 2.279 1.396 OAE 1Q0 17 1Q0 CBQ CBQ C 0 1 N N S 15.838 -49.943 -2.800 5.166 1.783 -0.199 CBQ 1Q0 18 1Q0 CBL CBL C 0 1 N N N 16.629 -50.391 -4.012 5.735 2.841 -1.146 CBL 1Q0 19 1Q0 OBN OBN O 0 1 N N N 16.520 -49.635 -5.177 6.412 3.845 -0.388 OBN 1Q0 20 1Q0 PBR PBR P 0 1 N N N 17.643 -49.835 -6.244 7.134 5.116 -1.064 PBR 1Q0 21 1Q0 OAF OAF O 0 1 N N N 17.730 -48.581 -7.098 7.902 5.963 0.071 OAF 1Q0 22 1Q0 OAG OAG O 0 1 N N N 17.206 -50.981 -7.128 8.109 4.649 -2.075 OAG 1Q0 23 1Q0 OAD OAD O 0 1 N N N 18.955 -50.132 -5.541 6.029 6.047 -1.773 OAD 1Q0 24 1Q0 NBM NBM N 0 1 N N N 15.620 -51.061 -1.892 4.148 2.394 0.660 NBM 1Q0 25 1Q0 CBO CBO C 0 1 N N N 16.454 -51.018 -0.689 2.877 2.503 0.226 CBO 1Q0 26 1Q0 OAC OAC O 0 1 N N N 17.177 -50.052 -0.498 2.575 2.095 -0.876 OAC 1Q0 27 1Q0 CBK CBK C 0 1 N N N 16.297 -52.075 0.404 1.830 3.131 1.109 CBK 1Q0 28 1Q0 CBJ CBJ C 0 1 N N N 14.974 -52.075 1.167 0.483 3.131 0.383 CBJ 1Q0 29 1Q0 CBI CBI C 0 1 N N N 13.949 -53.143 0.809 -0.580 3.769 1.279 CBI 1Q0 30 1Q0 CBD CBD C 0 1 N N N 12.844 -53.375 1.839 -1.927 3.769 0.553 CBD 1Q0 31 1Q0 CAY CAY C 0 1 N N N 12.567 -54.808 2.297 -2.990 4.407 1.450 CAY 1Q0 32 1Q0 CAT CAT C 0 1 N N N 12.051 -54.978 3.719 -4.337 4.406 0.724 CAT 1Q0 33 1Q0 CAO CAO C 0 1 N N N 11.204 -56.211 4.026 -5.399 5.044 1.621 CAO 1Q0 34 1Q0 CAI CAI C 0 1 N N N 11.934 -57.458 4.496 -6.726 5.044 0.905 CAI 1Q0 35 1Q0 CAH CAH C 0 1 N N N 11.792 -58.718 3.648 -7.774 4.498 1.470 CAH 1Q0 36 1Q0 CAN CAN C 0 1 N N N 10.773 -59.758 4.105 -9.101 4.498 0.755 CAN 1Q0 37 1Q0 CAS CAS C 0 1 N N N 9.515 -59.228 4.768 -9.624 3.064 0.652 CAS 1Q0 38 1Q0 CAX CAX C 0 1 N N N 9.182 -59.719 6.170 -10.971 3.063 -0.074 CAX 1Q0 39 1Q0 CBA CBA C 0 1 N N N 8.577 -58.707 7.140 -11.494 1.629 -0.178 CBA 1Q0 40 1Q0 CAV CAV C 0 1 N N N 7.765 -59.256 8.304 -12.841 1.629 -0.904 CAV 1Q0 41 1Q0 CAQ CAQ C 0 1 N N N 7.475 -58.308 9.454 -13.364 0.195 -1.007 CAQ 1Q0 42 1Q0 CAL CAL C 0 1 N N N 7.336 -58.891 10.847 -14.711 0.195 -1.733 CAL 1Q0 43 1Q0 CAA CAA C 0 1 N N N 6.253 -59.891 11.088 -15.234 -1.239 -1.837 CAA 1Q0 44 1Q0 H1 H1 H 0 1 N N N 5.155 -55.666 7.822 -2.890 -14.362 -0.236 H1 1Q0 45 1Q0 H2 H2 H 0 1 N N N 6.733 -55.360 8.623 -1.976 -13.971 1.241 H2 1Q0 46 1Q0 H3 H3 H 0 1 N N N 5.494 -54.062 8.556 -3.331 -12.935 0.733 H3 1Q0 47 1Q0 H4 H4 H 0 1 N N N 5.676 -54.016 6.115 -0.712 -13.313 -0.788 H4 1Q0 48 1Q0 H5 H5 H 0 1 N N N 6.915 -55.314 6.183 -2.067 -12.277 -1.296 H5 1Q0 49 1Q0 H6 H6 H 0 1 N N N 8.173 -53.546 7.652 -1.824 -10.942 0.780 H6 1Q0 50 1Q0 H7 H7 H 0 1 N N N 8.029 -52.978 4.705 0.795 -11.320 -0.742 H7 1Q0 51 1Q0 H8 H8 H 0 1 N N N 10.480 -53.230 6.442 -0.318 -8.950 0.827 H8 1Q0 52 1Q0 H9 H9 H 0 1 N N N 9.042 -50.739 5.532 2.301 -9.327 -0.695 H9 1Q0 53 1Q0 H10 H10 H 0 1 N N N 11.929 -51.151 5.915 1.188 -6.957 0.873 H10 1Q0 54 1Q0 H11 H11 H 0 1 N N N 11.215 -49.837 6.911 2.543 -7.993 1.381 H11 1Q0 55 1Q0 H12 H12 H 0 1 N N N 11.958 -48.718 5.083 3.807 -7.334 -0.648 H12 1Q0 56 1Q0 H13 H13 H 0 1 N N N 10.229 -49.002 4.688 2.452 -6.298 -1.156 H13 1Q0 57 1Q0 H14 H14 H 0 1 N N N 11.529 -51.150 3.546 2.694 -4.964 0.920 H14 1Q0 58 1Q0 H15 H15 H 0 1 N N N 12.662 -49.779 3.296 4.050 -6.000 1.428 H15 1Q0 59 1Q0 H16 H16 H 0 1 N N N 9.869 -49.199 2.628 5.314 -5.342 -0.601 H16 1Q0 60 1Q0 H17 H17 H 0 1 N N N 10.616 -50.516 1.662 3.959 -4.305 -1.109 H17 1Q0 61 1Q0 H18 H18 H 0 1 N N N 12.546 -48.584 1.584 4.201 -2.971 0.967 H18 1Q0 62 1Q0 H19 H19 H 0 1 N N N 11.038 -47.608 1.616 5.556 -4.008 1.475 H19 1Q0 63 1Q0 H20 H20 H 0 1 N N N 10.903 -47.840 -0.546 6.820 -3.349 -0.554 H20 1Q0 64 1Q0 H21 H21 H 0 1 N N N 10.598 -49.592 -0.297 5.465 -2.313 -1.062 H21 1Q0 65 1Q0 H22 H22 H 0 1 N N N 13.357 -49.364 -0.213 5.707 -0.978 1.014 H22 1Q0 66 1Q0 H23 H23 H 0 1 N N N 12.856 -48.198 -1.485 7.062 -2.015 1.522 H23 1Q0 67 1Q0 H24 H24 H 0 1 N N N 11.915 -51.139 -1.741 8.305 -1.216 -0.672 H24 1Q0 68 1Q0 H26 H26 H 0 1 N N N 12.863 -50.445 -4.183 7.907 1.134 -0.896 H26 1Q0 69 1Q0 H28 H28 H 0 1 N N N 16.450 -49.196 -2.273 4.715 0.979 -0.780 H28 1Q0 70 1Q0 H29 H29 H 0 1 N N N 16.306 -51.414 -4.254 6.437 2.371 -1.836 H29 1Q0 71 1Q0 H30 H30 H 0 1 N N N 17.691 -50.400 -3.725 4.922 3.298 -1.711 H30 1Q0 72 1Q0 H31 H31 H 0 1 N N N 17.492 -48.790 -7.994 8.360 6.745 -0.266 H31 1Q0 73 1Q0 H32 H32 H 0 1 N N N 19.261 -50.996 -5.792 5.356 6.389 -1.168 H32 1Q0 74 1Q0 H33 H33 H 0 1 N N N 14.961 -51.791 -2.074 4.389 2.721 1.541 H33 1Q0 75 1Q0 H34 H34 H 0 1 N N N 16.411 -53.062 -0.067 1.744 2.561 2.033 H34 1Q0 76 1Q0 H35 H35 H 0 1 N N N 17.104 -51.922 1.135 2.118 4.157 1.340 H35 1Q0 77 1Q0 H36 H36 H 0 1 N N N 15.211 -52.192 2.235 0.568 3.702 -0.542 H36 1Q0 78 1Q0 H37 H37 H 0 1 N N N 13.472 -52.849 -0.138 -0.666 3.198 2.204 H37 1Q0 79 1Q0 H38 H38 H 0 1 N N N 13.106 -52.792 2.734 -1.841 4.339 -0.371 H38 1Q0 80 1Q0 H39 H39 H 0 1 N N N 11.910 -52.985 1.408 -2.214 2.743 0.322 H39 1Q0 81 1Q0 H40 H40 H 0 1 N N N 11.818 -55.238 1.616 -3.075 3.836 2.375 H40 1Q0 82 1Q0 H41 H41 H 0 1 N N N 13.507 -55.374 2.212 -2.702 5.432 1.681 H41 1Q0 83 1Q0 H42 H42 H 0 1 N N N 12.926 -55.007 4.384 -4.251 4.977 -0.201 H42 1Q0 84 1Q0 H43 H43 H 0 1 N N N 11.441 -54.094 3.955 -4.624 3.381 0.493 H43 1Q0 85 1Q0 H44 H44 H 0 1 N N N 10.487 -55.932 4.812 -5.485 4.473 2.545 H44 1Q0 86 1Q0 H45 H45 H 0 1 N N N 10.658 -56.474 3.108 -5.112 6.070 1.852 H45 1Q0 87 1Q0 H46 H46 H 0 1 N N N 12.531 -57.452 5.396 -6.812 5.494 -0.073 H46 1Q0 88 1Q0 H48 H48 H 0 1 N N N 12.388 -58.868 2.760 -7.688 4.049 2.448 H48 1Q0 89 1Q0 H50 H50 H 0 1 N N N 10.466 -60.336 3.221 -9.814 5.106 1.312 H50 1Q0 90 1Q0 H51 H51 H 0 1 N N N 11.274 -60.424 4.823 -8.974 4.911 -0.245 H51 1Q0 91 1Q0 H52 H52 H 0 1 N N N 9.609 -58.133 4.819 -8.911 2.456 0.095 H52 1Q0 92 1Q0 H53 H53 H 0 1 N N N 8.667 -59.493 4.119 -9.751 2.650 1.652 H53 1Q0 93 1Q0 H54 H54 H 0 1 N N N 8.467 -60.548 6.069 -11.684 3.671 0.483 H54 1Q0 94 1Q0 H55 H55 H 0 1 N N N 10.114 -60.092 6.620 -10.844 3.477 -1.075 H55 1Q0 95 1Q0 H56 H56 H 0 1 N N N 9.405 -58.119 7.563 -10.781 1.022 -0.735 H56 1Q0 96 1Q0 H57 H57 H 0 1 N N N 6.799 -59.595 7.903 -13.554 2.237 -0.347 H57 1Q0 97 1Q0 H58 H58 H 0 1 N N N 8.295 -57.576 9.487 -12.651 -0.413 -1.564 H58 1Q0 98 1Q0 H59 H59 H 0 1 N N N 6.532 -57.792 9.221 -13.491 -0.219 -0.007 H59 1Q0 99 1Q0 H60 H60 H 0 1 N N N 8.291 -59.378 11.094 -15.424 0.802 -1.176 H60 1Q0 100 1Q0 H61 H61 H 0 1 N N N 7.164 -58.051 11.536 -14.584 0.608 -2.734 H61 1Q0 101 1Q0 H62 H62 H 0 1 N N N 6.282 -60.217 12.138 -16.194 -1.240 -2.354 H62 1Q0 102 1Q0 H63 H63 H 0 1 N N N 5.276 -59.433 10.873 -14.521 -1.847 -2.394 H63 1Q0 103 1Q0 H64 H64 H 0 1 N N N 6.403 -60.760 10.430 -15.361 -1.653 -0.836 H64 1Q0 104 1Q0 H65 H65 H 0 1 N N N 7.111 -52.409 6.754 -0.469 -11.979 1.288 H65 1Q0 105 1Q0 H66 H66 H 0 1 N N N 8.787 -54.470 5.357 -0.560 -10.284 -1.249 H66 1Q0 106 1Q0 H67 H67 H 0 1 N N N 10.374 -52.720 4.723 1.037 -9.986 1.334 H67 1Q0 107 1Q0 H68 H68 H 0 1 N N N 9.524 -51.217 7.195 0.946 -8.291 -1.202 H68 1Q0 108 1Q0 H25 H25 H 0 1 N N N 14.740 -49.483 -4.265 5.880 0.489 1.368 H25 1Q0 109 1Q0 H27 H27 H 0 1 N N N 15.440 -47.718 -3.374 7.683 2.004 1.912 H27 1Q0 110 1Q0 H69 H69 H 0 1 N N N 14.500 -51.096 1.002 0.195 2.105 0.151 H69 1Q0 111 1Q0 H70 H70 H 0 1 N N N 14.486 -54.093 0.670 -0.292 4.795 1.511 H70 1Q0 112 1Q0 H47 H47 H 0 1 N N N 7.917 -58.046 6.559 -11.621 1.216 0.823 H47 1Q0 113 1Q0 H49 H49 H 0 1 N N N 8.314 -60.116 8.714 -12.714 2.043 -1.904 H49 1Q0 114 # # 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 1Q0 OAG PBR DOUB N N 1 1Q0 OAF PBR SING N N 2 1Q0 PBR OAD SING N N 3 1Q0 PBR OBN SING N N 4 1Q0 OBN CBL SING N N 5 1Q0 CBL CBQ SING N N 6 1Q0 OAE CBP SING N N 7 1Q0 CAK CBP SING N N 8 1Q0 CAK CAJ DOUB N Z 9 1Q0 CBP CBQ SING N N 10 1Q0 CBQ NBM SING N N 11 1Q0 CAJ CAP SING N N 12 1Q0 NBM CBO SING N N 13 1Q0 CAP CAU SING N N 14 1Q0 CBO OAC DOUB N N 15 1Q0 CBO CBK SING N N 16 1Q0 CAU CAZ SING N N 17 1Q0 CBK CBJ SING N N 18 1Q0 CBI CBJ SING N N 19 1Q0 CBI CBD SING N N 20 1Q0 CAZ CBC SING N N 21 1Q0 CBD CAY SING N N 22 1Q0 CBC CBF SING N N 23 1Q0 CAY CAT SING N N 24 1Q0 CBF CBH SING N N 25 1Q0 CAH CAN SING N N 26 1Q0 CAH CAI DOUB N E 27 1Q0 CAT CAO SING N N 28 1Q0 CAO CAI SING N N 29 1Q0 CAN CAS SING N N 30 1Q0 CAS CAX SING N N 31 1Q0 CBH CBG SING N N 32 1Q0 CAW CBB SING N N 33 1Q0 CAW CAR SING N N 34 1Q0 CBB CBE SING N N 35 1Q0 CBG CBE SING N N 36 1Q0 CAX CBA SING N N 37 1Q0 CAM CAR SING N N 38 1Q0 CAM CAB SING N N 39 1Q0 CBA CAV SING N N 40 1Q0 CAV CAQ SING N N 41 1Q0 CAQ CAL SING N N 42 1Q0 CAL CAA SING N N 43 1Q0 CAB H1 SING N N 44 1Q0 CAB H2 SING N N 45 1Q0 CAB H3 SING N N 46 1Q0 CAM H4 SING N N 47 1Q0 CAM H5 SING N N 48 1Q0 CAR H6 SING N N 49 1Q0 CAW H7 SING N N 50 1Q0 CBB H8 SING N N 51 1Q0 CBE H9 SING N N 52 1Q0 CBG H10 SING N N 53 1Q0 CBG H11 SING N N 54 1Q0 CBH H12 SING N N 55 1Q0 CBH H13 SING N N 56 1Q0 CBF H14 SING N N 57 1Q0 CBF H15 SING N N 58 1Q0 CBC H16 SING N N 59 1Q0 CBC H17 SING N N 60 1Q0 CAZ H18 SING N N 61 1Q0 CAZ H19 SING N N 62 1Q0 CAU H20 SING N N 63 1Q0 CAU H21 SING N N 64 1Q0 CAP H22 SING N N 65 1Q0 CAP H23 SING N N 66 1Q0 CAJ H24 SING N N 67 1Q0 CAK H26 SING N N 68 1Q0 CBQ H28 SING N N 69 1Q0 CBL H29 SING N N 70 1Q0 CBL H30 SING N N 71 1Q0 OAF H31 SING N N 72 1Q0 OAD H32 SING N N 73 1Q0 NBM H33 SING N N 74 1Q0 CBK H34 SING N N 75 1Q0 CBK H35 SING N N 76 1Q0 CBJ H36 SING N N 77 1Q0 CBI H37 SING N N 78 1Q0 CBD H38 SING N N 79 1Q0 CBD H39 SING N N 80 1Q0 CAY H40 SING N N 81 1Q0 CAY H41 SING N N 82 1Q0 CAT H42 SING N N 83 1Q0 CAT H43 SING N N 84 1Q0 CAO H44 SING N N 85 1Q0 CAO H45 SING N N 86 1Q0 CAI H46 SING N N 87 1Q0 CAH H48 SING N N 88 1Q0 CAN H50 SING N N 89 1Q0 CAN H51 SING N N 90 1Q0 CAS H52 SING N N 91 1Q0 CAS H53 SING N N 92 1Q0 CAX H54 SING N N 93 1Q0 CAX H55 SING N N 94 1Q0 CBA H56 SING N N 95 1Q0 CAV H57 SING N N 96 1Q0 CAQ H58 SING N N 97 1Q0 CAQ H59 SING N N 98 1Q0 CAL H60 SING N N 99 1Q0 CAL H61 SING N N 100 1Q0 CAA H62 SING N N 101 1Q0 CAA H63 SING N N 102 1Q0 CAA H64 SING N N 103 1Q0 CAR H65 SING N N 104 1Q0 CAW H66 SING N N 105 1Q0 CBB H67 SING N N 106 1Q0 CBE H68 SING N N 107 1Q0 CBP H25 SING N N 108 1Q0 OAE H27 SING N N 109 1Q0 CBJ H69 SING N N 110 1Q0 CBI H70 SING N N 111 1Q0 CBA H47 SING N N 112 1Q0 CAV H49 SING N N 113 # # 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 1Q0 SMILES ACDLabs 12.01 "O=C(NC(COP(=O)(O)O)C(O)\C=C/CCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCC" 1Q0 InChI InChI 1.03 "InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17?,31-29-/t34-,35+/m0/s1" 1Q0 InChIKey InChI 1.03 HOOJDMQIUTXSPU-GINUSHNTSA-N 1Q0 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC/C=C/CCCCCCCC" 1Q0 SMILES CACTVS 3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCC=CCCCCCCCC" 1Q0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC([C@H](COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O" 1Q0 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)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 1Q0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate" 1Q0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2-(octadec-9-enoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1Q0 "Create component" 2013-04-23 RCSB 1Q0 "Initial release" 2013-07-17 RCSB ##