data_H15 # _chem_comp.id H15 _chem_comp.name "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H43 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 405.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H15 _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 3H3S _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 H15 O21 O21 O 0 1 N N N -4.244 0.823 -3.852 2.536 -1.907 1.100 O21 H15 1 H15 C21 C21 C 0 1 N N N -4.539 1.249 -4.943 2.707 -1.227 0.110 C21 H15 2 H15 N2 N2 N 0 1 N N N -5.306 0.648 -5.843 3.951 -1.045 -0.376 N2 H15 3 H15 C2 C2 C 0 1 N N R -6.250 -0.441 -5.579 5.097 -1.668 0.291 C2 H15 4 H15 C1 C1 C 0 1 N N N -7.590 -0.177 -6.286 5.266 -3.101 -0.218 C1 H15 5 H15 O1 O1 O 0 1 N N N -7.315 -0.116 -7.709 5.604 -3.077 -1.606 O1 H15 6 H15 C3 C3 C 0 1 N N N -5.688 -1.827 -5.964 6.363 -0.866 -0.014 C3 H15 7 H15 C4 C4 C 0 1 N N R -4.303 -1.846 -5.316 6.244 0.529 0.604 C4 H15 8 H15 C5 C5 C 0 1 Y N N -3.065 -1.707 -6.146 7.435 1.360 0.201 C5 H15 9 H15 C6 C6 C 0 1 Y N N -2.947 -1.944 -7.508 7.323 2.274 -0.829 C6 H15 10 H15 C7 C7 C 0 1 Y N N -1.706 -1.666 -8.136 8.415 3.037 -1.199 C7 H15 11 H15 C8 C8 C 0 1 Y N N -0.625 -1.112 -7.467 9.620 2.885 -0.538 C8 H15 12 H15 C9 C9 C 0 1 Y N N -0.747 -0.846 -6.098 9.732 1.970 0.493 C9 H15 13 H15 C10 C10 C 0 1 Y N N -1.963 -1.131 -5.486 8.638 1.211 0.866 C10 H15 14 H15 O4 O4 O 0 1 N N N -4.247 -2.215 -3.931 6.201 0.417 2.028 O4 H15 15 H15 C22 C22 C 0 1 N N N -3.996 2.624 -5.294 1.528 -0.591 -0.580 C22 H15 16 H15 C23 C23 C 0 1 N N N -2.752 2.466 -6.130 0.243 -0.958 0.164 C23 H15 17 H15 C24 C24 C 0 1 N N N -2.705 3.567 -7.182 -0.954 -0.312 -0.537 C24 H15 18 H15 C25 C25 C 0 1 N N N -1.248 3.880 -7.464 -2.240 -0.679 0.208 C25 H15 19 H15 C26 C26 C 0 1 N N N -0.510 2.699 -8.088 -3.437 -0.033 -0.493 C26 H15 20 H15 C27 C27 C 0 1 N N N 0.399 3.143 -9.241 -4.722 -0.400 0.251 C27 H15 21 H15 C28 C28 C 0 1 N N N 1.891 3.227 -8.897 -5.919 0.245 -0.449 C28 H15 22 H15 C29 C29 C 0 1 N N N 2.550 1.850 -8.871 -7.205 -0.121 0.295 C29 H15 23 H15 C30 C30 C 0 1 N N N 4.034 1.847 -9.236 -8.402 0.524 -0.406 C30 H15 24 H15 C31 C31 C 0 1 N N N 4.380 0.538 -9.940 -9.687 0.158 0.338 C31 H15 25 H15 C32 C32 C 0 1 N N N 3.419 0.340 -11.112 -10.884 0.803 -0.362 C32 H15 26 H15 C33 C33 C 0 1 N N N 2.924 -1.088 -11.312 -12.170 0.437 0.382 C33 H15 27 H15 C34 C34 C 0 1 N N N 1.488 -1.086 -11.838 -13.367 1.082 -0.319 C34 H15 28 H15 C35 C35 C 0 1 N N N 0.747 -2.345 -11.397 -14.652 0.715 0.426 C35 H15 29 H15 HN2 HN2 H 0 1 N N N -5.233 0.967 -6.788 4.088 -0.502 -1.168 HN2 H15 30 H15 H2 H2 H 0 1 N N N -6.417 -0.462 -4.492 4.926 -1.683 1.368 H2 H15 31 H15 H1 H1 H 0 1 N N N -8.302 -0.987 -6.069 6.061 -3.594 0.342 H1 H15 32 H15 H1A H1A H 0 1 N N N -8.039 0.763 -5.934 4.333 -3.648 -0.081 H1A H15 33 H15 HO1 HO1 H 0 1 N N N -8.134 -0.103 -8.190 5.727 -3.953 -1.996 HO1 H15 34 H15 H3 H3 H 0 1 N N N -6.323 -2.640 -5.581 7.228 -1.378 0.408 H3 H15 35 H15 H3A H3A H 0 1 N N N -5.650 -1.983 -7.052 6.485 -0.776 -1.093 H3A H15 36 H15 H4 H4 H 0 1 N N N -4.026 -0.785 -5.228 5.331 1.007 0.250 H4 H15 37 H15 H6 H6 H 0 1 N N N -3.780 -2.331 -8.076 6.382 2.393 -1.346 H6 H15 38 H15 H7 H7 H 0 1 N N N -1.598 -1.897 -9.185 8.328 3.751 -2.004 H7 H15 39 H15 H8 H8 H 0 1 N N N 0.293 -0.890 -7.992 10.473 3.480 -0.827 H8 H15 40 H15 H9 H9 H 0 1 N N N 0.077 -0.433 -5.535 10.673 1.852 1.009 H9 H15 41 H15 H10 H10 H 0 1 N N N -2.069 -0.895 -4.437 8.725 0.500 1.674 H10 H15 42 H15 HO4 HO4 H 0 1 N N N -4.235 -3.162 -3.855 6.984 -0.000 2.414 HO4 H15 43 H15 H22 H22 H 0 1 N N N -4.753 3.185 -5.862 1.650 0.492 -0.583 H22 H15 44 H15 H22A H22A H 0 0 N N N -3.754 3.173 -4.372 1.469 -0.953 -1.607 H22A H15 45 H15 H23 H23 H 0 1 N N N -1.864 2.538 -5.484 0.121 -2.041 0.167 H23 H15 46 H15 H23A H23A H 0 0 N N N -2.766 1.484 -6.626 0.301 -0.596 1.191 H23A H15 47 H15 H24 H24 H 0 1 N N N -3.202 3.229 -8.103 -0.833 0.771 -0.540 H24 H15 48 H15 H24A H24A H 0 0 N N N -3.226 4.465 -6.819 -1.013 -0.674 -1.563 H24A H15 49 H15 H25 H25 H 0 1 N N N -1.202 4.729 -8.162 -2.362 -1.762 0.211 H25 H15 50 H15 H25A H25A H 0 0 N N N -0.762 4.113 -6.505 -2.181 -0.317 1.234 H25A H15 51 H15 H26 H26 H 0 1 N N N 0.109 2.221 -7.315 -3.315 1.050 -0.496 H26 H15 52 H15 H26A H26A H 0 0 N N N -1.258 1.999 -8.489 -3.496 -0.395 -1.520 H26A H15 53 H15 H27 H27 H 0 1 N N N 0.285 2.413 -10.056 -4.844 -1.483 0.254 H27 H15 54 H15 H27A H27A H 0 0 N N N 0.085 4.163 -9.508 -4.664 -0.038 1.278 H27A H15 55 H15 H28 H28 H 0 1 N N N 2.393 3.843 -9.658 -5.798 1.329 -0.452 H28 H15 56 H15 H28A H28A H 0 0 N N N 1.986 3.670 -7.894 -5.978 -0.116 -1.476 H28A H15 57 H15 H29 H29 H 0 1 N N N 2.454 1.451 -7.850 -7.326 -1.204 0.298 H29 H15 58 H15 H29A H29A H 0 0 N N N 2.038 1.242 -9.631 -7.146 0.241 1.321 H29A H15 59 H15 H30 H30 H 0 1 N N N 4.249 2.692 -9.906 -8.280 1.608 -0.409 H30 H15 60 H15 H30A H30A H 0 0 N N N 4.638 1.943 -8.321 -8.460 0.163 -1.432 H30A H15 61 H15 H31 H31 H 0 1 N N N 5.414 0.579 -10.312 -9.809 -0.926 0.342 H31 H15 62 H15 H31A H31A H 0 0 N N N 4.287 -0.301 -9.235 -9.629 0.519 1.365 H31A H15 63 H15 H32 H32 H 0 1 N N N 2.539 0.975 -10.931 -10.763 1.887 -0.365 H32 H15 64 H15 H32A H32A H 0 0 N N N 3.982 0.601 -12.020 -10.943 0.441 -1.389 H32A H15 65 H15 H33 H33 H 0 1 N N N 3.574 -1.597 -12.039 -12.291 -0.647 0.385 H33 H15 66 H15 H33A H33A H 0 0 N N N 2.950 -1.614 -10.346 -12.111 0.798 1.409 H33A H15 67 H15 H34 H34 H 0 1 N N N 0.963 -0.204 -11.443 -13.245 2.165 -0.322 H34 H15 68 H15 H34A H34A H 0 0 N N N 1.515 -1.059 -12.937 -13.425 0.720 -1.345 H34A H15 69 H15 H35 H35 H 0 1 N N N 0.569 -2.991 -12.269 -14.594 1.077 1.452 H35 H15 70 H15 H35A H35A H 0 0 N N N 1.354 -2.888 -10.657 -15.505 1.175 -0.073 H35A H15 71 H15 H35B H35B H 0 0 N N N -0.216 -2.064 -10.946 -14.774 -0.368 0.429 H35B H15 72 # 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 H15 O21 C21 DOUB N N 1 H15 C21 N2 SING N N 2 H15 C21 C22 SING N N 3 H15 N2 C2 SING N N 4 H15 C2 C1 SING N N 5 H15 C2 C3 SING N N 6 H15 C1 O1 SING N N 7 H15 C3 C4 SING N N 8 H15 C4 C5 SING N N 9 H15 C4 O4 SING N N 10 H15 C5 C6 DOUB Y N 11 H15 C5 C10 SING Y N 12 H15 C6 C7 SING Y N 13 H15 C7 C8 DOUB Y N 14 H15 C8 C9 SING Y N 15 H15 C9 C10 DOUB Y N 16 H15 C22 C23 SING N N 17 H15 C23 C24 SING N N 18 H15 C24 C25 SING N N 19 H15 C25 C26 SING N N 20 H15 C26 C27 SING N N 21 H15 C27 C28 SING N N 22 H15 C28 C29 SING N N 23 H15 C29 C30 SING N N 24 H15 C30 C31 SING N N 25 H15 C31 C32 SING N N 26 H15 C32 C33 SING N N 27 H15 C33 C34 SING N N 28 H15 C34 C35 SING N N 29 H15 N2 HN2 SING N N 30 H15 C2 H2 SING N N 31 H15 C1 H1 SING N N 32 H15 C1 H1A SING N N 33 H15 O1 HO1 SING N N 34 H15 C3 H3 SING N N 35 H15 C3 H3A SING N N 36 H15 C4 H4 SING N N 37 H15 C6 H6 SING N N 38 H15 C7 H7 SING N N 39 H15 C8 H8 SING N N 40 H15 C9 H9 SING N N 41 H15 C10 H10 SING N N 42 H15 O4 HO4 SING N N 43 H15 C22 H22 SING N N 44 H15 C22 H22A SING N N 45 H15 C23 H23 SING N N 46 H15 C23 H23A SING N N 47 H15 C24 H24 SING N N 48 H15 C24 H24A SING N N 49 H15 C25 H25 SING N N 50 H15 C25 H25A SING N N 51 H15 C26 H26 SING N N 52 H15 C26 H26A SING N N 53 H15 C27 H27 SING N N 54 H15 C27 H27A SING N N 55 H15 C28 H28 SING N N 56 H15 C28 H28A SING N N 57 H15 C29 H29 SING N N 58 H15 C29 H29A SING N N 59 H15 C30 H30 SING N N 60 H15 C30 H30A SING N N 61 H15 C31 H31 SING N N 62 H15 C31 H31A SING N N 63 H15 C32 H32 SING N N 64 H15 C32 H32A SING N N 65 H15 C33 H33 SING N N 66 H15 C33 H33A SING N N 67 H15 C34 H34 SING N N 68 H15 C34 H34A SING N N 69 H15 C35 H35 SING N N 70 H15 C35 H35A SING N N 71 H15 C35 H35B SING N N 72 # 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 H15 SMILES ACDLabs 10.04 "O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCC" H15 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1" H15 SMILES CACTVS 3.341 "CCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1" H15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCC(=O)N[C@H](CC(c1ccccc1)O)CO" H15 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO" H15 InChI InChI 1.03 "InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(29)26-23(21-27)20-24(28)22-17-14-13-15-18-22/h13-15,17-18,23-24,27-28H,2-12,16,19-21H2,1H3,(H,26,29)/t23-,24-/m1/s1" H15 InChIKey InChI 1.03 LFNPKXLKUQCCJV-DNQXCXABSA-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 H15 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]pentadecanamide" H15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-1,4-dihydroxy-4-phenyl-butan-2-yl]pentadecanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H15 "Create component" 2009-04-22 PDBJ H15 "Modify aromatic_flag" 2011-06-04 RCSB H15 "Modify descriptor" 2011-06-04 RCSB #