data_INB # _chem_comp.id INB _chem_comp.name "1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H54 N O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 539.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AYP _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 INB "C1'" "C1'" C 0 1 N N N 0.835 35.985 64.843 0.327 -0.054 -3.674 "C1'" INB 1 INB "C2'" "C2'" C 0 1 N N R 2.085 36.130 65.751 -0.145 -0.777 -4.937 "C2'" INB 2 INB "C3'" "C3'" C 0 1 N N N 3.134 37.022 65.120 0.374 -0.038 -6.172 "C3'" INB 3 INB "O1'" "O1'" O 0 1 N N N -0.332 35.499 65.535 -0.158 -0.744 -2.520 "O1'" INB 4 INB "O3'" "O3'" O 0 1 N N N 2.680 38.351 65.127 -0.067 -0.713 -7.351 "O3'" INB 5 INB "N2'" "N2'" N 0 1 N N N 2.620 34.836 66.126 -1.610 -0.804 -4.965 "N2'" INB 6 INB "C'" "C'" C 0 1 N N N 2.752 34.540 67.412 -2.305 0.350 -4.971 "C'" INB 7 INB "O'" "O'" O 0 1 N N N 2.493 35.370 68.277 -1.718 1.411 -4.953 "O'" INB 8 INB "CM'" "CM'" C 0 1 N N N 3.267 33.187 67.840 -3.811 0.322 -4.999 "CM'" INB 9 INB P P P 0 1 N N R 2.746 39.346 66.385 0.513 0.112 -8.605 P INB 10 INB O1P O1P O 0 1 N N N 1.962 40.541 66.023 -0.006 1.497 -8.567 O1P INB 11 INB O2P O2P O 0 1 N N N 2.449 38.604 67.613 2.121 0.141 -8.531 O2P INB 12 INB O3P O3P O 0 1 N N N 4.211 39.829 66.418 0.051 -0.596 -9.975 O3P INB 13 INB C1B 'C1"' C 0 1 N N N 4.582 40.436 65.196 0.595 0.180 -11.045 C1B INB 14 INB C2B 'C2"' C 0 1 N N N 4.894 41.868 65.346 0.191 -0.442 -12.383 C2B INB 15 INB S S S 0 1 N N N 6.413 41.712 66.269 0.881 0.542 -13.741 S INB 16 INB CMB 'CM"' C 0 1 N N N 5.668 42.125 67.845 0.260 -0.401 -15.161 CMB INB 17 INB C1 C1 C 0 1 N N N -1.607 36.078 65.262 0.313 -0.024 -1.380 C1 INB 18 INB C2 C2 C 0 1 N N N -2.631 35.095 65.835 -0.173 -0.714 -0.104 C2 INB 19 INB C3 C3 C 0 1 N N N -4.017 35.687 66.048 0.331 0.055 1.117 C3 INB 20 INB C4 C4 C 0 1 N N N -4.866 34.578 66.697 -0.155 -0.634 2.392 C4 INB 21 INB C5 C5 C 0 1 N N N -6.349 34.958 66.753 0.350 0.136 3.614 C5 INB 22 INB C6 C6 C 0 1 N N N -7.072 33.787 67.350 -0.137 -0.553 4.890 C6 INB 23 INB C7 C7 C 0 1 N N N -8.504 33.591 66.771 0.368 0.216 6.111 C7 INB 24 INB C8 C8 C 0 1 N N N -8.657 32.831 65.374 -0.119 -0.472 7.387 C8 INB 25 INB C9 C9 C 0 1 N N N -7.885 33.381 64.098 0.386 0.297 8.608 C9 INB 26 INB C10 C10 C 0 1 N N N -7.818 32.616 62.741 -0.101 -0.392 9.884 C10 INB 27 INB C11 C11 C 0 1 N N N -6.381 32.247 62.365 0.404 0.378 11.105 C11 INB 28 INB C12 C12 C 0 1 N N N -5.639 31.476 63.504 -0.083 -0.311 12.381 C12 INB 29 INB C13 C13 C 0 1 N N N -4.188 31.110 63.165 0.422 0.458 13.602 C13 INB 30 INB C14 C14 C 0 1 N N N -3.566 30.504 64.377 -0.065 -0.231 14.878 C14 INB 31 INB C15 C15 C 0 1 N N N -2.392 31.321 64.776 0.440 0.539 16.099 C15 INB 32 INB C16 C16 C 0 1 N N N -2.138 30.998 66.253 -0.047 -0.150 17.375 C16 INB 33 INB C17 C17 C 0 1 N N N -0.849 31.657 66.700 0.458 0.619 18.597 C17 INB 34 INB C18 C18 C 0 1 N N N -0.417 31.584 68.188 -0.029 -0.069 19.872 C18 INB 35 INB "H1'1" "1H1'" H 0 0 N N N 0.612 36.946 64.324 -0.054 0.966 -3.675 "H1'1" INB 36 INB "H1'2" "2H1'" H 0 0 N N N 1.063 35.344 63.959 1.416 -0.034 -3.653 "H1'2" INB 37 INB "H2'" "H2'" H 0 1 N N N 1.760 36.632 66.691 0.236 -1.798 -4.936 "H2'" INB 38 INB "H3'1" "1H3'" H 0 0 N N N 4.130 36.913 65.609 -0.007 0.981 -6.173 "H3'1" INB 39 INB "H3'2" "2H3'" H 0 0 N N N 3.420 36.679 64.098 1.464 -0.019 -6.151 "H3'2" INB 40 INB "HN2'" "'HN2" H 0 0 N N N 2.911 34.114 65.467 -2.079 -1.652 -4.979 "HN2'" INB 41 INB "HM'1" "1HM'" H 0 0 N N N 3.378 32.938 68.921 -4.193 1.343 -5.000 "HM'1" INB 42 INB "HM'2" "2HM'" H 0 0 N N N 2.629 32.405 67.365 -4.148 -0.191 -5.899 "HM'2" INB 43 INB "HM'3" "3HM'" H 0 0 N N N 4.248 33.012 67.339 -4.182 -0.203 -4.120 "HM'3" INB 44 INB HOP2 2HOP H 0 0 N N N 2.488 39.192 68.357 2.418 -0.778 -8.559 HOP2 INB 45 INB H1A1 '1H1"' H 0 0 N N N 5.428 39.889 64.718 0.210 1.198 -10.987 H1A1 INB 46 INB H1A2 '2H1"' H 0 0 N N N 3.801 40.275 64.416 1.682 0.197 -10.966 H1A2 INB 47 INB "H2'1" '1H2"' H 0 0 N N N 4.943 42.466 64.406 0.576 -1.461 -12.441 "H2'1" INB 48 INB "H2'2" '2H2"' H 0 0 N N N 4.099 42.504 65.801 -0.895 -0.460 -12.462 "H2'2" INB 49 INB HMA1 '1HM"' H 0 0 N N N 6.617 42.027 68.421 0.595 0.071 -16.085 HMA1 INB 50 INB HMA2 '2HM"' H 0 0 N N N 5.103 43.083 67.922 0.642 -1.420 -15.115 HMA2 INB 51 INB HMA3 '3HM"' H 0 0 N N N 4.787 41.529 68.180 -0.829 -0.419 -15.136 HMA3 INB 52 INB H11 1H1 H 0 1 N N N -1.719 37.118 65.647 -0.068 0.995 -1.410 H11 INB 53 INB H12 2H1 H 0 1 N N N -1.769 36.318 64.185 1.403 -0.005 -1.388 H12 INB 54 INB H21 1H2 H 0 1 N N N -2.691 34.181 65.199 0.208 -1.735 -0.074 H21 INB 55 INB H22 2H2 H 0 1 N N N -2.250 34.643 66.781 -1.263 -0.734 -0.095 H22 INB 56 INB H31 1H3 H 0 1 N N N -4.007 36.636 66.632 -0.050 1.076 1.087 H31 INB 57 INB H32 2H3 H 0 1 N N N -4.468 36.102 65.117 1.421 0.075 1.108 H32 INB 58 INB H41 1H4 H 0 1 N N N -4.716 33.599 66.184 0.226 -1.654 2.423 H41 INB 59 INB H42 2H4 H 0 1 N N N -4.477 34.307 67.706 -1.245 -0.653 2.401 H42 INB 60 INB H51 1H5 H 0 1 N N N -6.538 35.914 67.294 -0.032 1.156 3.584 H51 INB 61 INB H52 2H5 H 0 1 N N N -6.760 35.272 65.765 1.439 0.155 3.605 H52 INB 62 INB H61 1H6 H 0 1 N N N -6.470 32.854 67.245 0.244 -1.573 4.920 H61 INB 63 INB H62 2H6 H 0 1 N N N -7.100 33.863 68.462 -1.227 -0.573 4.898 H62 INB 64 INB H71 1H7 H 0 1 N N N -9.138 33.081 67.533 -0.013 1.237 6.081 H71 INB 65 INB H72 2H7 H 0 1 N N N -9.007 34.583 66.702 1.457 0.236 6.102 H72 INB 66 INB H81 1H8 H 0 1 N N N -8.386 31.759 65.519 0.262 -1.493 7.417 H81 INB 67 INB H82 2H8 H 0 1 N N N -9.741 32.752 65.127 -1.209 -0.492 7.395 H82 INB 68 INB H91 1H9 H 0 1 N N N -8.282 34.400 63.884 0.004 1.317 8.578 H91 INB 69 INB H92 2H9 H 0 1 N N N -6.836 33.592 64.411 1.475 0.317 8.600 H92 INB 70 INB H101 1H10 H 0 0 N N N -8.478 31.717 62.748 0.280 -1.412 9.914 H101 INB 71 INB H102 2H10 H 0 0 N N N -8.315 33.191 61.925 -1.191 -0.411 9.892 H102 INB 72 INB H111 1H11 H 0 0 N N N -6.352 31.673 61.409 0.022 1.398 11.075 H111 INB 73 INB H112 2H11 H 0 0 N N N -5.805 33.149 62.051 1.494 0.397 11.097 H112 INB 74 INB H121 1H12 H 0 0 N N N -5.685 32.048 64.459 0.298 -1.332 12.411 H121 INB 75 INB H122 2H12 H 0 0 N N N -6.213 30.567 63.800 -1.173 -0.331 12.389 H122 INB 76 INB H131 1H13 H 0 0 N N N -4.108 30.453 62.267 0.040 1.479 13.572 H131 INB 77 INB H132 2H13 H 0 0 N N N -3.606 31.976 62.770 1.512 0.478 13.594 H132 INB 78 INB H141 1H14 H 0 0 N N N -4.296 30.374 65.209 0.316 -1.251 14.908 H141 INB 79 INB H142 2H14 H 0 0 N N N -3.305 29.429 64.229 -1.155 -0.250 14.887 H142 INB 80 INB H151 1H15 H 0 0 N N N -1.499 31.165 64.126 0.058 1.559 16.069 H151 INB 81 INB H152 2H15 H 0 0 N N N -2.517 32.410 64.573 1.530 0.558 16.091 H152 INB 82 INB H161 1H16 H 0 0 N N N -3.001 31.278 66.900 0.334 -1.170 17.405 H161 INB 83 INB H162 2H16 H 0 0 N N N -2.140 29.900 66.450 -1.137 -0.170 17.384 H162 INB 84 INB H171 1H17 H 0 0 N N N -0.015 31.265 66.071 0.076 1.640 18.566 H171 INB 85 INB H172 2H17 H 0 0 N N N -0.875 32.728 66.392 1.548 0.639 18.588 H172 INB 86 INB H181 1H18 H 0 0 N N N 0.531 32.069 68.517 0.331 0.478 20.742 H181 INB 87 INB H182 2H18 H 0 0 N N N -1.250 31.975 68.816 -1.119 -0.089 19.881 H182 INB 88 INB H183 3H18 H 0 0 N N N -0.390 30.512 68.495 0.352 -1.090 19.902 H183 INB 89 # 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 INB "C1'" "C2'" SING N N 1 INB "C1'" "O1'" SING N N 2 INB "C1'" "H1'1" SING N N 3 INB "C1'" "H1'2" SING N N 4 INB "C2'" "C3'" SING N N 5 INB "C2'" "N2'" SING N N 6 INB "C2'" "H2'" SING N N 7 INB "C3'" "O3'" SING N N 8 INB "C3'" "H3'1" SING N N 9 INB "C3'" "H3'2" SING N N 10 INB "O1'" C1 SING N N 11 INB "O3'" P SING N N 12 INB "N2'" "C'" SING N N 13 INB "N2'" "HN2'" SING N N 14 INB "C'" "O'" DOUB N N 15 INB "C'" "CM'" SING N N 16 INB "CM'" "HM'1" SING N N 17 INB "CM'" "HM'2" SING N N 18 INB "CM'" "HM'3" SING N N 19 INB P O1P DOUB N N 20 INB P O2P SING N N 21 INB P O3P SING N N 22 INB O2P HOP2 SING N N 23 INB O3P C1B SING N N 24 INB C1B C2B SING N N 25 INB C1B H1A1 SING N N 26 INB C1B H1A2 SING N N 27 INB C2B S SING N N 28 INB C2B "H2'1" SING N N 29 INB C2B "H2'2" SING N N 30 INB S CMB SING N N 31 INB CMB HMA1 SING N N 32 INB CMB HMA2 SING N N 33 INB CMB HMA3 SING N N 34 INB C1 C2 SING N N 35 INB C1 H11 SING N N 36 INB C1 H12 SING N N 37 INB C2 C3 SING N N 38 INB C2 H21 SING N N 39 INB C2 H22 SING N N 40 INB C3 C4 SING N N 41 INB C3 H31 SING N N 42 INB C3 H32 SING N N 43 INB C4 C5 SING N N 44 INB C4 H41 SING N N 45 INB C4 H42 SING N N 46 INB C5 C6 SING N N 47 INB C5 H51 SING N N 48 INB C5 H52 SING N N 49 INB C6 C7 SING N N 50 INB C6 H61 SING N N 51 INB C6 H62 SING N N 52 INB C7 C8 SING N N 53 INB C7 H71 SING N N 54 INB C7 H72 SING N N 55 INB C8 C9 SING N N 56 INB C8 H81 SING N N 57 INB C8 H82 SING N N 58 INB C9 C10 SING N N 59 INB C9 H91 SING N N 60 INB C9 H92 SING N N 61 INB C10 C11 SING N N 62 INB C10 H101 SING N N 63 INB C10 H102 SING N N 64 INB C11 C12 SING N N 65 INB C11 H111 SING N N 66 INB C11 H112 SING N N 67 INB C12 C13 SING N N 68 INB C12 H121 SING N N 69 INB C12 H122 SING N N 70 INB C13 C14 SING N N 71 INB C13 H131 SING N N 72 INB C13 H132 SING N N 73 INB C14 C15 SING N N 74 INB C14 H141 SING N N 75 INB C14 H142 SING N N 76 INB C15 C16 SING N N 77 INB C15 H151 SING N N 78 INB C15 H152 SING N N 79 INB C16 C17 SING N N 80 INB C16 H161 SING N N 81 INB C16 H162 SING N N 82 INB C17 C18 SING N N 83 INB C17 H171 SING N N 84 INB C17 H172 SING N N 85 INB C18 H181 SING N N 86 INB C18 H182 SING N N 87 INB C18 H183 SING N N 88 # 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 INB SMILES ACDLabs 10.04 "O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O" INB SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O" INB SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O" INB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C" INB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C" INB InChI InChI 1.03 "InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1" INB InChIKey InChI 1.03 ZULTVWFLRZJENJ-AREMUKBSSA-N # 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 INB "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate" INB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen 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 INB "Create component" 1999-07-08 RCSB INB "Modify descriptor" 2011-06-04 RCSB #