data_16H # _chem_comp.id 16H _chem_comp.name "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H45 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-22 _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 419.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16H _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 3H3T _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 16H O21 O21 O 0 1 N N N -4.121 0.768 -3.990 3.095 -1.925 1.088 O21 16H 1 16H C21 C21 C 0 1 N N N -4.491 1.334 -5.017 3.255 -1.236 0.103 C21 16H 2 16H N2 N2 N 0 1 N N N -5.422 0.820 -5.849 4.496 -1.035 -0.385 N2 16H 3 16H C2 C2 C 0 1 N N R -6.243 -0.355 -5.543 5.650 -1.650 0.275 C2 16H 4 16H C1 C1 C 0 1 N N N -7.557 -0.295 -6.324 5.835 -3.077 -0.244 C1 16H 5 16H O1 O1 O 0 1 N N N -7.289 0.160 -7.664 6.170 -3.038 -1.633 O1 16H 6 16H C3 C3 C 0 1 N N N -5.493 -1.657 -5.883 6.906 -0.830 -0.027 C3 16H 7 16H C4 C4 C 0 1 N N R -4.145 -1.443 -5.176 6.772 0.559 0.601 C4 16H 8 16H C5 C5 C 0 1 Y N N -2.911 -1.368 -6.037 7.952 1.407 0.201 C5 16H 9 16H C6 C6 C 0 1 Y N N -2.940 -1.656 -7.396 7.826 2.328 -0.823 C6 16H 10 16H C7 C7 C 0 1 Y N N -1.774 -1.482 -8.147 8.908 3.106 -1.190 C7 16H 11 16H C8 C8 C 0 1 Y N N -0.591 -0.997 -7.585 10.116 2.963 -0.533 C8 16H 12 16H C9 C9 C 0 1 Y N N -0.569 -0.680 -6.232 10.242 2.043 0.491 C9 16H 13 16H C10 C10 C 0 1 Y N N -1.727 -0.862 -5.478 9.158 1.268 0.861 C10 16H 14 16H O4 O4 O 0 1 N N N -4.062 -2.115 -3.929 6.735 0.436 2.024 O4 16H 15 16H C22 C22 C 0 1 N N N -3.891 2.702 -5.337 2.067 -0.609 -0.579 C22 16H 16 16H C23 C23 C 0 1 N N N -3.052 2.683 -6.611 0.788 -0.997 0.166 C23 16H 17 16H C24 C24 C 0 1 N N N -2.046 3.831 -6.675 -0.419 -0.361 -0.527 C24 16H 18 16H C25 C25 C 0 1 N N N -1.340 3.890 -8.039 -1.698 -0.748 0.218 C25 16H 19 16H C26 C26 C 0 1 N N N -0.275 2.813 -8.261 -2.904 -0.112 -0.475 C26 16H 20 16H C27 C27 C 0 1 N N N 1.149 3.363 -8.146 -4.183 -0.500 0.270 C27 16H 21 16H C28 C28 C 0 1 N N N 2.136 2.943 -9.276 -5.390 0.137 -0.423 C28 16H 22 16H C29 C29 C 0 1 N N N 3.537 2.536 -8.742 -6.669 -0.251 0.322 C29 16H 23 16H C30 C30 C 0 1 N N N 4.463 1.698 -9.650 -7.875 0.385 -0.371 C30 16H 24 16H C31 C31 C 0 1 N N N 4.053 0.226 -9.802 -9.154 -0.002 0.374 C31 16H 25 16H C32 C32 C 0 1 N N N 3.518 0.010 -11.216 -10.361 0.634 -0.319 C32 16H 26 16H C33 C33 C 0 1 N N N 2.541 -1.156 -11.391 -11.640 0.246 0.426 C33 16H 27 16H C34 C34 C 0 1 N N N 1.110 -0.695 -11.639 -12.847 0.883 -0.267 C34 16H 28 16H C35 C35 C 0 1 N N N 1.008 0.766 -12.055 -14.125 0.495 0.478 C35 16H 29 16H C36 C36 C 0 1 N N N -0.238 1.412 -11.459 -15.332 1.131 -0.215 C36 16H 30 16H HN2 HN2 H 0 1 N N N -5.560 1.270 -6.731 4.623 -0.484 -1.173 HN2 16H 31 16H H2 H2 H 0 1 N N N -6.459 -0.350 -4.464 5.483 -1.674 1.352 H2 16H 32 16H H1 H1 H 0 1 N N N -8.012 -1.296 -6.358 6.638 -3.564 0.309 H1 16H 33 16H H1A H1A H 0 1 N N N -8.251 0.400 -5.829 4.909 -3.636 -0.109 H1A 16H 34 16H HO1 HO1 H 0 1 N N N -7.230 1.108 -7.671 6.302 -3.910 -2.030 HO1 16H 35 16H H3 H3 H 0 1 N N N -6.019 -2.547 -5.508 7.778 -1.334 0.389 H3 16H 36 16H H3A H3A H 0 1 N N N -5.399 -1.842 -6.963 7.024 -0.731 -1.106 H3A 16H 37 16H H4 H4 H 0 1 N N N -4.146 -0.381 -4.888 5.852 1.028 0.252 H4 16H 38 16H H6 H6 H 0 1 N N N -3.848 -2.008 -7.864 6.882 2.439 -1.336 H6 16H 39 16H H7 H7 H 0 1 N N N -1.788 -1.731 -9.198 8.810 3.824 -1.990 H7 16H 40 16H H8 H8 H 0 1 N N N 0.293 -0.870 -8.192 10.962 3.570 -0.820 H8 16H 41 16H H9 H9 H 0 1 N N N 0.331 -0.299 -5.772 11.186 1.932 1.004 H9 16H 42 16H H10 H10 H 0 1 N N N -1.713 -0.605 -4.429 9.256 0.552 1.664 H10 16H 43 16H HO4 HO4 H 0 1 N N N -4.043 -3.054 -4.075 7.523 0.026 2.405 HO4 16H 44 16H H22 H22 H 0 1 N N N -4.712 3.422 -5.470 2.175 0.475 -0.575 H22 16H 45 16H H22A H22A H 0 0 N N N -3.232 2.986 -4.503 2.010 -0.964 -1.608 H22A 16H 46 16H H23 H23 H 0 1 N N N -2.497 1.734 -6.647 0.679 -2.081 0.161 H23 16H 47 16H H23A H23A H 0 0 N N N -3.738 2.794 -7.463 0.845 -0.642 1.194 H23A 16H 48 16H H24 H24 H 0 1 N N N -2.580 4.779 -6.512 -0.310 0.724 -0.523 H24 16H 49 16H H24A H24A H 0 0 N N N -1.284 3.666 -5.899 -0.476 -0.716 -1.556 H24A 16H 50 16H H25 H25 H 0 1 N N N -2.107 3.767 -8.818 -1.806 -1.833 0.213 H25 16H 51 16H H25A H25A H 0 0 N N N -0.818 4.857 -8.078 -1.641 -0.393 1.247 H25A 16H 52 16H H26 H26 H 0 1 N N N -0.408 2.029 -7.500 -2.796 0.973 -0.471 H26 16H 53 16H H26A H26A H 0 0 N N N -0.402 2.421 -9.281 -2.961 -0.467 -1.504 H26A 16H 54 16H H27 H27 H 0 1 N N N 1.079 4.461 -8.162 -4.292 -1.584 0.265 H27 16H 55 16H H27A H27A H 0 0 N N N 1.560 2.942 -7.216 -4.126 -0.144 1.299 H27A 16H 56 16H H28 H28 H 0 1 N N N 1.706 2.081 -9.807 -5.281 1.221 -0.419 H28 16H 57 16H H28A H28A H 0 0 N N N 2.274 3.814 -9.934 -5.447 -0.218 -1.452 H28A 16H 58 16H H29 H29 H 0 1 N N N 4.074 3.472 -8.528 -6.777 -1.336 0.317 H29 16H 59 16H H29A H29A H 0 0 N N N 3.322 1.876 -7.889 -6.612 0.104 1.351 H29A 16H 60 16H H30 H30 H 0 1 N N N 4.453 2.154 -10.651 -7.767 1.470 -0.366 H30 16H 61 16H H30A H30A H 0 0 N N N 5.454 1.700 -9.173 -7.932 0.030 -1.400 H30A 16H 62 16H H31 H31 H 0 1 N N N 4.926 -0.422 -9.632 -9.263 -1.087 0.370 H31 16H 63 16H H31A H31A H 0 0 N N N 3.275 -0.024 -9.065 -9.097 0.353 1.403 H31A 16H 64 16H H32 H32 H 0 1 N N N 2.990 0.929 -11.511 -10.252 1.719 -0.314 H32 16H 65 16H H32A H32A H 0 0 N N N 4.394 -0.235 -11.835 -10.418 0.279 -1.348 H32A 16H 66 16H H33 H33 H 0 1 N N N 2.867 -1.755 -12.254 -11.748 -0.838 0.422 H33 16H 67 16H H33A H33A H 0 0 N N N 2.546 -1.738 -10.458 -11.583 0.601 1.455 H33A 16H 68 16H H34 H34 H 0 1 N N N 0.686 -1.312 -12.445 -12.738 1.967 -0.262 H34 16H 69 16H H34A H34A H 0 0 N N N 0.563 -0.804 -10.691 -12.904 0.528 -1.296 H34A 16H 70 16H H35 H35 H 0 1 N N N 1.898 1.304 -11.696 -14.234 -0.590 0.474 H35 16H 71 16H H35A H35A H 0 0 N N N 0.943 0.818 -13.152 -14.068 0.850 1.507 H35A 16H 72 16H H36 H36 H 0 1 N N N -0.091 1.568 -10.380 -16.243 0.855 0.316 H36 16H 73 16H H36A H36A H 0 0 N N N -0.418 2.381 -11.948 -15.223 2.216 -0.210 H36A 16H 74 16H H36B H36B H 0 0 N N N -1.104 0.753 -11.619 -15.389 0.776 -1.244 H36B 16H 75 # 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 16H O21 C21 DOUB N N 1 16H C21 N2 SING N N 2 16H C21 C22 SING N N 3 16H N2 C2 SING N N 4 16H C2 C1 SING N N 5 16H C2 C3 SING N N 6 16H C1 O1 SING N N 7 16H C3 C4 SING N N 8 16H C4 C5 SING N N 9 16H C4 O4 SING N N 10 16H C5 C6 DOUB Y N 11 16H C5 C10 SING Y N 12 16H C6 C7 SING Y N 13 16H C7 C8 DOUB Y N 14 16H C8 C9 SING Y N 15 16H C9 C10 DOUB Y N 16 16H C22 C23 SING N N 17 16H C23 C24 SING N N 18 16H C24 C25 SING N N 19 16H C25 C26 SING N N 20 16H C26 C27 SING N N 21 16H C27 C28 SING N N 22 16H C28 C29 SING N N 23 16H C29 C30 SING N N 24 16H C30 C31 SING N N 25 16H C31 C32 SING N N 26 16H C32 C33 SING N N 27 16H C33 C34 SING N N 28 16H C34 C35 SING N N 29 16H C35 C36 SING N N 30 16H N2 HN2 SING N N 31 16H C2 H2 SING N N 32 16H C1 H1 SING N N 33 16H C1 H1A SING N N 34 16H O1 HO1 SING N N 35 16H C3 H3 SING N N 36 16H C3 H3A SING N N 37 16H C4 H4 SING N N 38 16H C6 H6 SING N N 39 16H C7 H7 SING N N 40 16H C8 H8 SING N N 41 16H C9 H9 SING N N 42 16H C10 H10 SING N N 43 16H O4 HO4 SING N N 44 16H C22 H22 SING N N 45 16H C22 H22A SING N N 46 16H C23 H23 SING N N 47 16H C23 H23A SING N N 48 16H C24 H24 SING N N 49 16H C24 H24A SING N N 50 16H C25 H25 SING N N 51 16H C25 H25A SING N N 52 16H C26 H26 SING N N 53 16H C26 H26A SING N N 54 16H C27 H27 SING N N 55 16H C27 H27A SING N N 56 16H C28 H28 SING N N 57 16H C28 H28A SING N N 58 16H C29 H29 SING N N 59 16H C29 H29A SING N N 60 16H C30 H30 SING N N 61 16H C30 H30A SING N N 62 16H C31 H31 SING N N 63 16H C31 H31A SING N N 64 16H C32 H32 SING N N 65 16H C32 H32A SING N N 66 16H C33 H33 SING N N 67 16H C33 H33A SING N N 68 16H C34 H34 SING N N 69 16H C34 H34A SING N N 70 16H C35 H35 SING N N 71 16H C35 H35A SING N N 72 16H C36 H36 SING N N 73 16H C36 H36A SING N N 74 16H C36 H36B SING N N 75 # 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 16H SMILES ACDLabs 10.04 "O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC" 16H SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1" 16H SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1" 16H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO" 16H SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO" 16H InChI InChI 1.03 "InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1" 16H InChIKey InChI 1.03 BDMBWENRFFKJON-JWQCQUIFSA-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 16H "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide" 16H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,4R)-1,4-dihydroxy-4-phenyl-butan-2-yl]hexadecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16H "Create component" 2009-04-22 PDBJ 16H "Modify aromatic_flag" 2011-06-04 RCSB 16H "Modify descriptor" 2011-06-04 RCSB #