data_14H # _chem_comp.id 14H _chem_comp.name "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H41 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 391.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14H _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 3H3R _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 14H O21 O21 O 0 1 N N N 8.653 1.299 33.691 1.999 -1.907 1.090 O21 14H 1 14H C21 C21 C 0 1 N N N 8.223 1.766 32.619 2.170 -1.221 0.105 C21 14H 2 14H N2 N2 N 0 1 N N N 7.283 1.260 31.793 3.413 -1.044 -0.386 N2 14H 3 14H C2 C2 C 0 1 N N R 6.553 -0.017 31.841 4.557 -1.682 0.270 C2 14H 4 14H C1 C1 C 0 1 N N N 5.245 0.162 31.062 4.712 -3.112 -0.252 C1 14H 5 14H O1 O1 O 0 1 N N N 5.576 0.480 29.692 5.043 -3.078 -1.641 O1 14H 6 14H C3 C3 C 0 1 N N N 7.350 -1.148 31.177 5.828 -0.887 -0.035 C3 14H 7 14H C4 C4 C 0 1 N N R 8.639 -1.020 31.950 5.724 0.503 0.595 C4 14H 8 14H C5 C5 C 0 1 Y N N 9.894 -0.716 31.211 6.919 1.328 0.193 C5 14H 9 14H C6 C6 C 0 1 Y N N 9.980 -0.753 29.819 6.808 2.252 -0.829 C6 14H 10 14H C7 C7 C 0 1 Y N N 11.171 -0.357 29.215 7.905 3.009 -1.198 C7 14H 11 14H C8 C8 C 0 1 Y N N 12.245 0.074 29.971 9.111 2.842 -0.544 C8 14H 12 14H C9 C9 C 0 1 Y N N 12.150 0.140 31.351 9.222 1.918 0.478 C9 14H 13 14H C10 C10 C 0 1 Y N N 10.962 -0.242 31.952 8.124 1.165 0.850 C10 14H 14 14H O4 O4 O 0 1 N N N 8.661 -1.658 33.231 5.687 0.380 2.019 O4 14H 15 14H C22 C22 C 0 1 N N N 8.668 3.138 32.177 0.992 -0.570 -0.573 C22 14H 16 14H C23 C23 C 0 1 N N N 10.170 3.333 32.066 -0.292 -0.933 0.175 C23 14H 17 14H C24 C24 C 0 1 N N N 10.386 4.679 31.383 -1.487 -0.271 -0.514 C24 14H 18 14H C25 C25 C 0 1 N N N 11.830 4.997 30.957 -2.772 -0.635 0.234 C25 14H 19 14H C26 C26 C 0 1 N N N 12.268 4.181 29.742 -3.967 0.027 -0.455 C26 14H 20 14H C27 C27 C 0 1 N N N 13.736 4.394 29.410 -5.252 -0.336 0.293 C27 14H 21 14H C28 C28 C 0 1 N N N 13.942 3.892 27.987 -6.447 0.325 -0.396 C28 14H 22 14H C29 C29 C 0 1 N N N 14.975 2.784 27.936 -7.732 -0.038 0.352 C29 14H 23 14H C30 C30 C 0 1 N N N 14.994 2.068 26.583 -8.927 0.623 -0.336 C30 14H 24 14H C31 C31 C 0 1 N N N 13.689 1.424 26.147 -10.212 0.260 0.412 C31 14H 25 14H C32 C32 C 0 1 N N N 13.939 0.141 25.340 -11.407 0.921 -0.277 C32 14H 26 14H C33 C33 C 0 1 N N N 14.406 -1.024 26.211 -12.692 0.558 0.471 C33 14H 27 14H C34 C34 C 0 1 N N N 13.293 -2.043 26.412 -13.887 1.219 -0.218 C34 14H 28 14H HN2 HN2 H 0 1 N N N 7.043 1.850 31.022 3.550 -0.495 -1.173 HN2 14H 29 14H H2 H2 H 0 1 N N N 6.378 -0.285 32.893 4.392 -1.704 1.347 H2 14H 30 14H H1 H1 H 0 1 N N N 4.657 -0.767 31.099 5.506 -3.616 0.299 H1 14H 31 14H H1A H1A H 0 1 N N N 4.647 0.971 31.506 3.776 -3.652 -0.115 H1A 14H 32 14H HO1 HO1 H 0 1 N N N 4.778 0.550 29.181 5.157 -3.952 -2.040 HO1 14H 33 14H H3 H3 H 0 1 N N N 6.875 -2.134 31.291 6.691 -1.409 0.378 H3 14H 34 14H H3A H3A H 0 1 N N N 7.450 -1.070 30.084 5.945 -0.789 -1.114 H3A 14H 35 14H H4 H4 H 0 1 N N N 8.625 0.018 32.313 4.812 0.991 0.250 H4 14H 36 14H H6 H6 H 0 1 N N N 9.141 -1.081 29.223 5.866 2.383 -1.339 H6 14H 37 14H H7 H7 H 0 1 N N N 11.257 -0.387 28.139 7.819 3.731 -1.997 H7 14H 38 14H H8 H8 H 0 1 N N N 13.164 0.361 29.482 9.968 3.432 -0.833 H8 14H 39 14H H9 H9 H 0 1 N N N 12.984 0.482 31.946 10.165 1.787 0.988 H9 14H 40 14H H10 H10 H 0 1 N N N 10.867 -0.168 33.025 8.209 0.446 1.651 H10 14H 41 14H HO4 HO4 H 0 1 N N N 8.666 -2.601 33.116 6.469 -0.047 2.396 HO4 14H 42 14H H22 H22 H 0 1 N N N 8.236 3.322 31.182 1.123 0.513 -0.568 H22 14H 43 14H H22A H22A H 0 0 N N N 8.326 3.836 32.955 0.925 -0.922 -1.602 H22A 14H 44 14H H23 H23 H 0 1 N N N 10.632 3.330 33.064 -0.422 -2.015 0.169 H23 14H 45 14H H23A H23A H 0 0 N N N 10.633 2.519 31.489 -0.225 -0.580 1.204 H23A 14H 46 14H H24 H24 H 0 1 N N N 9.767 4.688 30.474 -1.357 0.811 -0.508 H24 14H 47 14H H24A H24A H 0 0 N N N 10.119 5.441 32.131 -1.554 -0.624 -1.543 H24A 14H 48 14H H25 H25 H 0 1 N N N 11.892 6.065 30.702 -2.902 -1.717 0.228 H25 14H 49 14H H25A H25A H 0 0 N N N 12.495 4.740 31.795 -2.705 -0.282 1.263 H25A 14H 50 14H H26 H26 H 0 1 N N N 12.108 3.115 29.959 -3.837 1.109 -0.449 H26 14H 51 14H H26A H26A H 0 0 N N N 11.672 4.510 28.878 -4.034 -0.326 -1.484 H26A 14H 52 14H H27 H27 H 0 1 N N N 13.994 5.461 29.481 -5.382 -1.419 0.288 H27 14H 53 14H H27A H27A H 0 0 N N N 14.382 3.852 30.116 -5.185 0.016 1.322 H27A 14H 54 14H H28 H28 H 0 1 N N N 12.986 3.504 27.605 -6.317 1.407 -0.390 H28 14H 55 14H H28A H28A H 0 0 N N N 14.301 4.730 27.372 -6.514 -0.028 -1.425 H28A 14H 56 14H H29 H29 H 0 1 N N N 15.968 3.223 28.113 -7.862 -1.121 0.347 H29 14H 57 14H H29A H29A H 0 0 N N N 14.714 2.043 28.706 -7.665 0.314 1.382 H29A 14H 58 14H H30 H30 H 0 1 N N N 15.260 2.816 25.821 -8.797 1.705 -0.331 H30 14H 59 14H H30A H30A H 0 0 N N N 15.712 1.242 26.692 -8.994 0.270 -1.365 H30A 14H 60 14H H31 H31 H 0 1 N N N 13.101 1.172 27.042 -10.342 -0.822 0.406 H31 14H 61 14H H31A H31A H 0 0 N N N 13.147 2.136 25.507 -10.145 0.612 1.441 H31A 14H 62 14H H32 H32 H 0 1 N N N 12.998 -0.149 24.849 -11.277 2.003 -0.271 H32 14H 63 14H H32A H32A H 0 0 N N N 14.737 0.355 24.613 -11.474 0.568 -1.306 H32A 14H 64 14H H33 H33 H 0 1 N N N 15.257 -1.518 25.719 -12.822 -0.525 0.465 H33 14H 65 14H H33A H33A H 0 0 N N N 14.699 -0.629 27.195 -12.625 0.910 1.500 H33A 14H 66 14H H34 H34 H 0 1 N N N 13.209 -2.289 27.481 -13.757 2.301 -0.212 H34 14H 67 14H H34A H34A H 0 0 N N N 12.341 -1.621 26.057 -13.954 0.866 -1.247 H34A 14H 68 14H H34B H34B H 0 0 N N N 13.525 -2.956 25.843 -14.802 0.960 0.315 H34B 14H 69 # 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 14H O21 C21 DOUB N N 1 14H C21 N2 SING N N 2 14H C21 C22 SING N N 3 14H N2 C2 SING N N 4 14H C2 C1 SING N N 5 14H C2 C3 SING N N 6 14H C1 O1 SING N N 7 14H C3 C4 SING N N 8 14H C4 C5 SING N N 9 14H C4 O4 SING N N 10 14H C5 C6 DOUB Y N 11 14H C5 C10 SING Y N 12 14H C6 C7 SING Y N 13 14H C7 C8 DOUB Y N 14 14H C8 C9 SING Y N 15 14H C9 C10 DOUB Y N 16 14H C22 C23 SING N N 17 14H C23 C24 SING N N 18 14H C24 C25 SING N N 19 14H C25 C26 SING N N 20 14H C26 C27 SING N N 21 14H C27 C28 SING N N 22 14H C28 C29 SING N N 23 14H C29 C30 SING N N 24 14H C30 C31 SING N N 25 14H C31 C32 SING N N 26 14H C32 C33 SING N N 27 14H C33 C34 SING N N 28 14H N2 HN2 SING N N 29 14H C2 H2 SING N N 30 14H C1 H1 SING N N 31 14H C1 H1A SING N N 32 14H O1 HO1 SING N N 33 14H C3 H3 SING N N 34 14H C3 H3A SING N N 35 14H C4 H4 SING N N 36 14H C6 H6 SING N N 37 14H C7 H7 SING N N 38 14H C8 H8 SING N N 39 14H C9 H9 SING N N 40 14H C10 H10 SING N N 41 14H O4 HO4 SING N N 42 14H C22 H22 SING N N 43 14H C22 H22A SING N N 44 14H C23 H23 SING N N 45 14H C23 H23A SING N N 46 14H C24 H24 SING N N 47 14H C24 H24A SING N N 48 14H C25 H25 SING N N 49 14H C25 H25A SING N N 50 14H C26 H26 SING N N 51 14H C26 H26A SING N N 52 14H C27 H27 SING N N 53 14H C27 H27A SING N N 54 14H C28 H28 SING N N 55 14H C28 H28A SING N N 56 14H C29 H29 SING N N 57 14H C29 H29A SING N N 58 14H C30 H30 SING N N 59 14H C30 H30A SING N N 60 14H C31 H31 SING N N 61 14H C31 H31A SING N N 62 14H C32 H32 SING N N 63 14H C32 H32A SING N N 64 14H C33 H33 SING N N 65 14H C33 H33A SING N N 66 14H C34 H34 SING N N 67 14H C34 H34A SING N N 68 14H C34 H34B SING N N 69 # 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 14H SMILES ACDLabs 10.04 "O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCC" 14H SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1" 14H SMILES CACTVS 3.341 "CCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1" 14H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO" 14H SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO" 14H InChI InChI 1.03 "InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(28)25-22(20-26)19-23(27)21-16-13-12-14-17-21/h12-14,16-17,22-23,26-27H,2-11,15,18-20H2,1H3,(H,25,28)/t22-,23-/m1/s1" 14H InChIKey InChI 1.03 MWVNSXPNTJYJDR-DHIUTWEWSA-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 14H "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide" 14H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,4R)-1,4-dihydroxy-4-phenyl-butan-2-yl]tetradecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 14H "Create component" 2009-04-22 PDBJ 14H "Modify aromatic_flag" 2011-06-04 RCSB 14H "Modify descriptor" 2011-06-04 RCSB #