data_H13 # _chem_comp.id H13 _chem_comp.name "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H39 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 377.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H13 _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 3H3Q _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 H13 O21 O21 O 0 1 N N N 8.715 1.176 33.630 1.446 -1.875 1.101 O21 H13 1 H13 C21 C21 C 0 1 N N N 8.311 1.726 32.594 1.631 -1.199 0.111 C21 H13 2 H13 N2 N2 N 0 1 N N N 7.482 1.187 31.657 2.878 -1.047 -0.377 N2 H13 3 H13 C2 C2 C 0 1 N N R 6.708 -0.035 31.863 4.010 -1.698 0.288 C2 H13 4 H13 C1 C1 C 0 1 N N N 5.386 0.098 31.145 4.144 -3.134 -0.222 C1 H13 5 H13 O1 O1 O 0 1 N N N 5.722 0.323 29.773 4.480 -3.118 -1.610 O1 H13 6 H13 C3 C3 C 0 1 N N N 7.482 -1.204 31.218 5.295 -0.926 -0.020 C3 H13 7 H13 C4 C4 C 0 1 N N R 8.825 -1.061 31.900 5.211 0.471 0.599 C4 H13 8 H13 C5 C5 C 0 1 Y N N 10.099 -0.842 31.131 6.420 1.273 0.193 C5 H13 9 H13 C6 C6 C 0 1 Y N N 10.215 -0.961 29.758 6.328 2.190 -0.837 C6 H13 10 H13 C7 C7 C 0 1 Y N N 11.417 -0.621 29.144 7.438 2.926 -1.208 C7 H13 11 H13 C8 C8 C 0 1 Y N N 12.483 -0.130 29.881 8.640 2.745 -0.550 C8 H13 12 H13 C9 C9 C 0 1 Y N N 12.349 0.024 31.270 8.732 1.828 0.481 C9 H13 13 H13 C10 C10 C 0 1 Y N N 11.164 -0.311 31.859 7.621 1.096 0.856 C10 H13 14 H13 O4 O4 O 0 1 N N N 8.825 -1.650 33.211 5.168 0.360 2.023 O4 H13 15 H13 C22 C22 C 0 1 N N N 8.742 3.142 32.324 0.467 -0.535 -0.577 C22 H13 16 H13 C23 C23 C 0 1 N N N 10.198 3.183 31.937 -0.826 -0.871 0.169 C23 H13 17 H13 C24 C24 C 0 1 N N N 10.496 4.604 31.484 -2.008 -0.196 -0.529 C24 H13 18 H13 C25 C25 C 0 1 N N N 11.943 4.862 31.048 -3.301 -0.532 0.218 C25 H13 19 H13 C26 C26 C 0 1 N N N 12.382 3.887 29.976 -4.483 0.142 -0.481 C26 H13 20 H13 C27 C27 C 0 1 N N N 13.663 4.364 29.342 -5.776 -0.194 0.266 C27 H13 21 H13 C28 C28 C 0 1 N N N 13.601 3.919 27.885 -6.958 0.481 -0.432 C28 H13 22 H13 C29 C29 C 0 1 N N N 14.676 2.907 27.490 -8.251 0.145 0.315 C29 H13 23 H13 C30 C30 C 0 1 N N N 14.365 2.256 26.129 -9.433 0.819 -0.384 C30 H13 24 H13 C31 C31 C 0 1 N N N 13.663 0.920 26.301 -10.726 0.483 0.363 C31 H13 25 H13 C32 C32 C 0 1 N N N 14.077 -0.089 25.234 -11.908 1.158 -0.335 C32 H13 26 H13 C33 C33 C 0 1 N N N 14.065 -1.505 25.792 -13.201 0.822 0.411 C33 H13 27 H13 HN2 HN2 H 0 1 N N N 7.398 1.655 30.777 3.027 -0.507 -1.169 HN2 H13 28 H13 H2 H2 H 0 1 N N N 6.546 -0.208 32.937 3.841 -1.709 1.365 H2 H13 29 H13 H1 H1 H 0 1 N N N 4.785 -0.817 31.257 4.928 -3.646 0.336 H1 H13 30 H13 H1A H1A H 0 1 N N N 4.779 0.918 31.556 3.198 -3.658 -0.083 H1A H13 31 H13 HO1 HO1 H 0 1 N N N 4.927 0.373 29.256 4.581 -3.997 -2.001 HO1 H13 32 H13 H3 H3 H 0 1 N N N 7.012 -2.179 31.413 6.148 -1.459 0.401 H3 H13 33 H13 H3A H3A H 0 1 N N N 7.525 -1.168 30.119 5.417 -0.839 -1.099 H3A H13 34 H13 H4 H4 H 0 1 N N N 8.948 0.022 32.050 4.309 0.971 0.246 H4 H13 35 H13 H6 H6 H 0 1 N N N 9.382 -1.314 29.168 5.390 2.332 -1.351 H6 H13 36 H13 H7 H7 H 0 1 N N N 11.521 -0.742 28.076 7.366 3.642 -2.014 H7 H13 37 H13 H8 H8 H 0 1 N N N 13.409 0.132 29.391 9.507 3.319 -0.840 H8 H13 38 H13 H9 H9 H 0 1 N N N 13.169 0.401 31.862 9.671 1.687 0.996 H9 H13 39 H13 H10 H10 H 0 1 N N N 11.047 -0.160 32.922 7.692 0.382 1.663 H10 H13 40 H13 HO4 HO4 H 0 1 N N N 8.825 -2.597 33.133 5.941 -0.076 2.407 HO4 H13 41 H13 H22 H22 H 0 1 N N N 8.138 3.553 31.502 0.614 0.545 -0.580 H22 H13 42 H13 H22A H22A H 0 0 N N N 8.598 3.740 33.236 0.397 -0.895 -1.604 H22A H13 43 H13 H23 H23 H 0 1 N N N 10.830 2.916 32.797 -0.973 -1.951 0.173 H23 H13 44 H13 H23A H23A H 0 0 N N N 10.411 2.463 31.133 -0.756 -0.511 1.196 H23A H13 45 H13 H24 H24 H 0 1 N N N 9.846 4.822 30.624 -1.861 0.884 -0.532 H24 H13 46 H13 H24A H24A H 0 0 N N N 10.318 5.249 32.357 -2.078 -0.557 -1.555 H24A H13 47 H13 H25 H25 H 0 1 N N N 12.016 5.884 30.649 -3.448 -1.612 0.221 H25 H13 48 H13 H25A H25A H 0 0 N N N 12.597 4.732 31.923 -3.231 -0.172 1.244 H25A H13 49 H13 H26 H26 H 0 1 N N N 12.546 2.898 30.429 -4.335 1.222 -0.484 H26 H13 50 H13 H26A H26A H 0 0 N N N 11.600 3.819 29.206 -4.552 -0.218 -1.507 H26A H13 51 H13 H27 H27 H 0 1 N N N 13.746 5.459 29.410 -5.923 -1.274 0.269 H27 H13 52 H13 H27A H27A H 0 0 N N N 14.543 3.946 29.852 -5.706 0.166 1.293 H27A H13 53 H13 H28 H28 H 0 1 N N N 12.619 3.453 27.716 -6.811 1.561 -0.435 H28 H13 54 H13 H28A H28A H 0 0 N N N 13.769 4.816 27.271 -7.028 0.121 -1.459 H28A H13 55 H13 H29 H29 H 0 1 N N N 15.644 3.426 27.422 -8.398 -0.935 0.318 H29 H13 56 H13 H29A H29A H 0 0 N N N 14.705 2.116 28.254 -8.181 0.505 1.341 H29A H13 57 H13 H30 H30 H 0 1 N N N 13.712 2.929 25.554 -9.285 1.899 -0.387 H30 H13 58 H13 H30A H30A H 0 0 N N N 15.315 2.084 25.601 -9.502 0.459 -1.410 H30A H13 59 H13 H31 H31 H 0 1 N N N 13.923 0.512 27.289 -10.873 -0.596 0.366 H31 H13 60 H13 H31A H31A H 0 0 N N N 12.580 1.090 26.205 -10.656 0.844 1.389 H31A H13 61 H13 H32 H32 H 0 1 N N N 13.371 -0.030 24.392 -11.760 2.238 -0.338 H32 H13 62 H13 H32A H32A H 0 0 N N N 15.098 0.150 24.901 -11.977 0.798 -1.362 H32A H13 63 H13 H33 H33 H 0 1 N N N 14.062 -2.227 24.962 -13.348 -0.258 0.414 H33 H13 64 H13 H33A H33A H 0 0 N N N 14.960 -1.662 26.411 -13.131 1.182 1.438 H33A H13 65 H13 H33B H33B H 0 0 N N N 13.164 -1.649 26.406 -14.043 1.303 -0.086 H33B H13 66 # 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 H13 O21 C21 DOUB N N 1 H13 C21 N2 SING N N 2 H13 C21 C22 SING N N 3 H13 N2 C2 SING N N 4 H13 C2 C1 SING N N 5 H13 C2 C3 SING N N 6 H13 C1 O1 SING N N 7 H13 C3 C4 SING N N 8 H13 C4 C5 SING N N 9 H13 C4 O4 SING N N 10 H13 C5 C6 DOUB Y N 11 H13 C5 C10 SING Y N 12 H13 C6 C7 SING Y N 13 H13 C7 C8 DOUB Y N 14 H13 C8 C9 SING Y N 15 H13 C9 C10 DOUB Y N 16 H13 C22 C23 SING N N 17 H13 C23 C24 SING N N 18 H13 C24 C25 SING N N 19 H13 C25 C26 SING N N 20 H13 C26 C27 SING N N 21 H13 C27 C28 SING N N 22 H13 C28 C29 SING N N 23 H13 C29 C30 SING N N 24 H13 C30 C31 SING N N 25 H13 C31 C32 SING N N 26 H13 C32 C33 SING N N 27 H13 N2 HN2 SING N N 28 H13 C2 H2 SING N N 29 H13 C1 H1 SING N N 30 H13 C1 H1A SING N N 31 H13 O1 HO1 SING N N 32 H13 C3 H3 SING N N 33 H13 C3 H3A SING N N 34 H13 C4 H4 SING N N 35 H13 C6 H6 SING N N 36 H13 C7 H7 SING N N 37 H13 C8 H8 SING N N 38 H13 C9 H9 SING N N 39 H13 C10 H10 SING N N 40 H13 O4 HO4 SING N N 41 H13 C22 H22 SING N N 42 H13 C22 H22A SING N N 43 H13 C23 H23 SING N N 44 H13 C23 H23A SING N N 45 H13 C24 H24 SING N N 46 H13 C24 H24A SING N N 47 H13 C25 H25 SING N N 48 H13 C25 H25A SING N N 49 H13 C26 H26 SING N N 50 H13 C26 H26A SING N N 51 H13 C27 H27 SING N N 52 H13 C27 H27A SING N N 53 H13 C28 H28 SING N N 54 H13 C28 H28A SING N N 55 H13 C29 H29 SING N N 56 H13 C29 H29A SING N N 57 H13 C30 H30 SING N N 58 H13 C30 H30A SING N N 59 H13 C31 H31 SING N N 60 H13 C31 H31A SING N N 61 H13 C32 H32 SING N N 62 H13 C32 H32A SING N N 63 H13 C33 H33 SING N N 64 H13 C33 H33A SING N N 65 H13 C33 H33B SING N N 66 # 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 H13 SMILES ACDLabs 10.04 "O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCC" H13 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1" H13 SMILES CACTVS 3.341 "CCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1" H13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO" H13 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO" H13 InChI InChI 1.03 "InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-14-17-23(27)24-21(19-25)18-22(26)20-15-12-11-13-16-20/h11-13,15-16,21-22,25-26H,2-10,14,17-19H2,1H3,(H,24,27)/t21-,22-/m1/s1" H13 InChIKey InChI 1.03 QFIYNRCZMOYKEJ-FGZHOGPDSA-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 H13 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide" H13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,4R)-1,4-dihydroxy-4-phenyl-butan-2-yl]tridecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H13 "Create component" 2009-04-22 PDBJ H13 "Modify aromatic_flag" 2011-06-04 RCSB H13 "Modify descriptor" 2011-06-04 RCSB #