data_A9M # _chem_comp.id A9M _chem_comp.name "N-(2-hydroxyethyl)icosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H45 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-27 _chem_comp.pdbx_modified_date 2013-08-02 _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 355.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9M _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 4AZP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A9M C1 C1 C 0 1 N N N 24.237 14.769 2.933 -8.949 -0.358 0.078 C1 A9M 1 A9M O1 O1 O 0 1 N N N 25.225 15.285 3.457 -8.845 -1.543 -0.160 O1 A9M 2 A9M C2 C2 C 0 1 N N N 23.731 15.218 1.564 -7.714 0.490 0.235 C2 A9M 3 A9M C3 C3 C 0 1 N N N 23.335 16.691 1.579 -6.470 -0.381 0.048 C3 A9M 4 A9M C4 C4 C 0 1 N N N 22.624 16.978 0.262 -5.215 0.480 0.208 C4 A9M 5 A9M C5 C5 C 0 1 N N N 23.633 16.862 -0.878 -3.972 -0.391 0.021 C5 A9M 6 A9M C6 C6 C 0 1 N N N 23.158 16.179 -2.167 -2.717 0.470 0.181 C6 A9M 7 A9M C7 C7 C 0 1 N N N 21.720 15.688 -2.211 -1.473 -0.401 -0.006 C7 A9M 8 A9M C8 C8 C 0 1 N N N 21.546 14.788 -3.429 -0.219 0.460 0.154 C8 A9M 9 A9M C9 C9 C 0 1 N N N 21.864 15.437 -4.775 1.025 -0.411 -0.033 C9 A9M 10 A9M C10 C10 C 0 1 N N N 21.672 14.537 -5.994 2.280 0.450 0.126 C10 A9M 11 A9M C11 C11 C 0 1 N N N 22.948 14.534 -6.839 3.523 -0.421 -0.060 C11 A9M 12 A9M C12 C12 C 0 1 N N N 23.467 13.159 -7.289 4.778 0.440 0.099 C12 A9M 13 A9M C13 C13 C 0 1 N N N 22.641 11.941 -6.855 6.022 -0.431 -0.088 C13 A9M 14 A9M C14 C14 C 0 1 N N N 23.284 11.210 -5.669 7.276 0.430 0.072 C14 A9M 15 A9M C15 C15 C 0 1 N N N 24.135 12.053 -4.710 8.520 -0.441 -0.115 C15 A9M 16 A9M C16 C16 C 0 1 N N N 24.745 11.285 -3.532 9.774 0.420 0.045 C16 A9M 17 A9M C17 C17 C 0 1 N N N 23.641 10.865 -2.539 11.018 -0.451 -0.142 C17 A9M 18 A9M C18 C18 C 0 1 N N N 23.448 11.912 -1.427 12.273 0.410 0.018 C18 A9M 19 A9M C19 C19 C 0 1 N N N 24.510 11.725 -0.335 13.517 -0.461 -0.169 C19 A9M 20 A9M C20 C20 C 0 1 N N N 23.935 10.940 0.852 14.771 0.400 -0.010 C20 A9M 21 A9M C22 C22 C 0 1 N N N 24.225 11.752 4.519 -12.615 0.250 0.219 C22 A9M 22 A9M C23 C23 C 0 1 N N N 23.811 13.179 4.763 -11.371 -0.622 0.038 C23 A9M 23 A9M OAC OAC O 0 1 N N N 25.583 11.804 4.127 -12.677 1.216 -0.833 OAC A9M 24 A9M NAX NAX N 0 1 N N N 23.527 13.762 3.458 -10.170 0.201 0.196 NAX A9M 25 A9M H2 H2 H 0 1 N N N 24.527 15.068 0.820 -7.719 1.282 -0.514 H2 A9M 26 A9M H2A H2A H 0 1 N N N 22.854 14.613 1.289 -7.701 0.933 1.231 H2A A9M 27 A9M H3 H3 H 0 1 N N N 22.660 16.891 2.424 -6.465 -1.172 0.798 H3 A9M 28 A9M H3A H3A H 0 1 N N N 24.232 17.322 1.669 -6.483 -0.823 -0.948 H3A A9M 29 A9M H4 H4 H 0 1 N N N 21.813 16.250 0.113 -5.220 1.272 -0.541 H4 A9M 30 A9M H4A H4A H 0 1 N N N 22.205 17.995 0.282 -5.203 0.923 1.204 H4A A9M 31 A9M H5 H5 H 0 1 N N N 23.953 17.881 -1.142 -3.967 -1.183 0.771 H5 A9M 32 A9M H5A H5A H 0 1 N N N 24.495 16.293 -0.500 -3.984 -0.834 -0.975 H5A A9M 33 A9M H6 H6 H 0 1 N N N 23.286 16.900 -2.988 -2.722 1.262 -0.569 H6 A9M 34 A9M H6A H6A H 0 1 N N N 23.809 15.309 -2.338 -2.704 0.913 1.177 H6A A9M 35 A9M H7 H7 H 0 1 N N N 21.495 15.120 -1.296 -1.468 -1.192 0.743 H7 A9M 36 A9M H7A H7A H 0 1 N N N 21.038 16.548 -2.286 -1.486 -0.844 -1.002 H7A A9M 37 A9M H8 H8 H 0 1 N N N 22.209 13.919 -3.306 -0.224 1.252 -0.596 H8 A9M 38 A9M H8A H8A H 0 1 N N N 20.500 14.450 -3.454 -0.206 0.903 1.150 H8A A9M 39 A9M H9 H9 H 0 1 N N N 21.210 16.313 -4.893 1.030 -1.203 0.716 H9 A9M 40 A9M H9A H9A H 0 1 N N N 22.914 15.763 -4.755 1.012 -0.854 -1.029 H9A A9M 41 A9M H10 H10 H 0 1 N N N 21.452 13.512 -5.661 2.275 1.242 -0.623 H10 A9M 42 A9M H10A H10A H 0 0 N N N 20.834 14.914 -6.599 2.292 0.893 1.122 H10A A9M 43 A9M H11 H11 H 0 1 N N N 22.752 15.130 -7.743 3.528 -1.213 0.689 H11 A9M 44 A9M H11A H11A H 0 0 N N N 23.742 15.014 -6.248 3.511 -0.864 -1.056 H11A A9M 45 A9M H12 H12 H 0 1 N N N 23.508 13.161 -8.388 4.773 1.232 -0.650 H12 A9M 46 A9M H12A H12A H 0 0 N N N 24.482 13.036 -6.884 4.791 0.883 1.095 H12A A9M 47 A9M H13 H13 H 0 1 N N N 21.636 12.278 -6.563 6.027 -1.223 0.662 H13 A9M 48 A9M H13A H13A H 0 0 N N N 22.562 11.244 -7.702 6.009 -0.874 -1.084 H13A A9M 49 A9M H14 H14 H 0 1 N N N 22.474 10.755 -5.081 7.271 1.222 -0.677 H14 A9M 50 A9M H14A H14A H 0 0 N N N 23.930 10.419 -6.077 7.289 0.873 1.068 H14A A9M 51 A9M H15 H15 H 0 1 N N N 24.958 12.499 -5.288 8.525 -1.233 0.635 H15 A9M 52 A9M H15A H15A H 0 0 N N N 23.498 12.852 -4.302 8.507 -0.884 -1.111 H15A A9M 53 A9M H16 H16 H 0 1 N N N 25.255 10.386 -3.909 9.769 1.212 -0.705 H16 A9M 54 A9M H16A H16A H 0 0 N N N 25.472 11.929 -3.016 9.787 0.863 1.041 H16A A9M 55 A9M H17 H17 H 0 1 N N N 22.694 10.748 -3.087 11.023 -1.243 0.607 H17 A9M 56 A9M H17A H17A H 0 0 N N N 23.920 9.905 -2.080 11.006 -0.894 -1.138 H17A A9M 57 A9M H18 H18 H 0 1 N N N 23.542 12.920 -1.857 12.268 1.202 -0.732 H18 A9M 58 A9M H18A H18A H 0 0 N N N 22.448 11.793 -0.985 12.285 0.853 1.014 H18A A9M 59 A9M H19 H19 H 0 1 N N N 25.365 11.173 -0.753 13.522 -1.253 0.580 H19 A9M 60 A9M H19A H19A H 0 0 N N N 24.847 12.712 0.014 13.504 -0.904 -1.165 H19A A9M 61 A9M H20 H20 H 0 1 N N N 24.711 10.817 1.622 15.657 -0.221 -0.143 H20 A9M 62 A9M H20A H20A H 0 0 N N N 23.082 11.490 1.276 14.766 1.191 -0.759 H20A A9M 63 A9M H20B H20B H 0 0 N N N 23.600 9.950 0.509 14.784 0.843 0.986 H20B A9M 64 A9M H22 H22 H 0 1 N N N 24.115 11.159 5.439 -13.506 -0.377 0.189 H22 A9M 65 A9M H22A H22A H 0 0 N N N 23.613 11.307 3.720 -12.563 0.762 1.180 H22A A9M 66 A9M H23 H23 H 0 1 N N N 22.912 13.210 5.396 -11.370 -1.414 0.787 H23 A9M 67 A9M H23A H23A H 0 0 N N N 24.625 13.731 5.256 -11.380 -1.064 -0.959 H23A A9M 68 A9M HOAC HOAC H 0 0 N N N 25.898 10.924 3.959 -13.442 1.805 -0.781 HOAC A9M 69 A9M HNAX HNAX H 0 0 N N N 22.764 13.392 2.928 -10.253 1.149 0.387 HNAX A9M 70 # 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 A9M C1 O1 DOUB N N 1 A9M C1 C2 SING N N 2 A9M C1 NAX SING N N 3 A9M C2 C3 SING N N 4 A9M C3 C4 SING N N 5 A9M C4 C5 SING N N 6 A9M C5 C6 SING N N 7 A9M C6 C7 SING N N 8 A9M C7 C8 SING N N 9 A9M C8 C9 SING N N 10 A9M C9 C10 SING N N 11 A9M C10 C11 SING N N 12 A9M C11 C12 SING N N 13 A9M C12 C13 SING N N 14 A9M C13 C14 SING N N 15 A9M C14 C15 SING N N 16 A9M C15 C16 SING N N 17 A9M C16 C17 SING N N 18 A9M C17 C18 SING N N 19 A9M C18 C19 SING N N 20 A9M C19 C20 SING N N 21 A9M C22 C23 SING N N 22 A9M C22 OAC SING N N 23 A9M C23 NAX SING N N 24 A9M C2 H2 SING N N 25 A9M C2 H2A SING N N 26 A9M C3 H3 SING N N 27 A9M C3 H3A SING N N 28 A9M C4 H4 SING N N 29 A9M C4 H4A SING N N 30 A9M C5 H5 SING N N 31 A9M C5 H5A SING N N 32 A9M C6 H6 SING N N 33 A9M C6 H6A SING N N 34 A9M C7 H7 SING N N 35 A9M C7 H7A SING N N 36 A9M C8 H8 SING N N 37 A9M C8 H8A SING N N 38 A9M C9 H9 SING N N 39 A9M C9 H9A SING N N 40 A9M C10 H10 SING N N 41 A9M C10 H10A SING N N 42 A9M C11 H11 SING N N 43 A9M C11 H11A SING N N 44 A9M C12 H12 SING N N 45 A9M C12 H12A SING N N 46 A9M C13 H13 SING N N 47 A9M C13 H13A SING N N 48 A9M C14 H14 SING N N 49 A9M C14 H14A SING N N 50 A9M C15 H15 SING N N 51 A9M C15 H15A SING N N 52 A9M C16 H16 SING N N 53 A9M C16 H16A SING N N 54 A9M C17 H17 SING N N 55 A9M C17 H17A SING N N 56 A9M C18 H18 SING N N 57 A9M C18 H18A SING N N 58 A9M C19 H19 SING N N 59 A9M C19 H19A SING N N 60 A9M C20 H20 SING N N 61 A9M C20 H20A SING N N 62 A9M C20 H20B SING N N 63 A9M C22 H22 SING N N 64 A9M C22 H22A SING N N 65 A9M C23 H23 SING N N 66 A9M C23 H23A SING N N 67 A9M OAC HOAC SING N N 68 A9M NAX HNAX 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 A9M InChI InChI 1.03 "InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)" A9M InChIKey InChI 1.03 AUJVQJHODMISJP-UHFFFAOYSA-N A9M SMILES ACDLabs 12.01 "O=C(NCCO)CCCCCCCCCCCCCCCCCCC" A9M SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCC(=O)NCCO" A9M SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCC(=O)NCCO" A9M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCC(=O)NCCO" A9M SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCC(=O)NCCO" # 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 A9M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-hydroxyethyl)icosanamide" A9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-hydroxyethyl)icosanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9M "Create component" 2012-06-27 EBI A9M "Initial release" 2013-08-07 RCSB #