data_OCD # _chem_comp.id OCD _chem_comp.name octadecanal _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H36 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-29 _chem_comp.pdbx_modified_date 2017-03-10 _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 268.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCD _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 5K52 _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 OCD C1 C1 C 0 1 N N N 12.350 81.989 47.430 10.004 -0.312 0.173 C1 OCD 1 OCD O1 O1 O 0 1 N N N 12.196 82.377 46.278 10.849 -0.200 -0.682 O1 OCD 2 OCD C2 C2 C 0 1 N N N 12.544 83.005 48.527 8.765 0.545 0.125 C2 OCD 3 OCD C3 C3 C 0 1 N N N 12.530 82.381 49.929 7.525 -0.350 0.147 C3 OCD 4 OCD C4 C4 C 0 1 N N N 13.869 81.832 50.464 6.267 0.520 0.098 C4 OCD 5 OCD C5 C5 C 0 1 N N N 14.669 82.890 51.278 5.027 -0.375 0.120 C5 OCD 6 OCD C6 C6 C 0 1 N N N 15.934 82.227 51.860 3.769 0.495 0.071 C6 OCD 7 OCD C7 C7 C 0 1 N N N 16.955 83.235 52.486 2.528 -0.400 0.093 C7 OCD 8 OCD C8 C8 C 0 1 N N N 18.201 82.371 52.891 1.271 0.470 0.044 C8 OCD 9 OCD C9 C9 C 0 1 N N N 19.298 83.024 53.780 0.030 -0.425 0.066 C9 OCD 10 OCD C10 C10 C 0 1 N N N 19.938 81.973 54.748 -1.227 0.445 0.017 C10 OCD 11 OCD C11 C11 C 0 1 N N N 20.807 80.840 54.084 -2.468 -0.450 0.039 C11 OCD 12 OCD C12 C12 C 0 1 N N N 19.984 79.627 53.515 -3.726 0.420 -0.010 C12 OCD 13 OCD C13 C13 C 0 1 N N N 20.823 78.358 53.103 -4.966 -0.475 0.012 C13 OCD 14 OCD C14 C14 C 0 1 N N N 19.971 77.206 52.436 -6.224 0.395 -0.037 C14 OCD 15 OCD C15 C15 C 0 1 N N N 19.796 75.959 53.382 -7.464 -0.500 -0.015 C15 OCD 16 OCD C16 C16 C 0 1 N N N 18.716 74.898 52.973 -8.722 0.370 -0.064 C16 OCD 17 OCD C17 C17 C 0 1 N N N 18.232 74.141 54.204 -9.963 -0.525 -0.043 C17 OCD 18 OCD C18 C18 C 0 1 N N N 17.633 72.837 53.693 -11.220 0.345 -0.091 C18 OCD 19 OCD H1 H1 H 0 1 N N N 12.347 80.933 47.657 10.134 -1.029 0.970 H1 OCD 20 OCD H2 H2 H 0 1 N N N 13.512 83.505 48.375 8.749 1.209 0.989 H2 OCD 21 OCD H3 H3 H 0 1 N N N 11.734 83.747 48.465 8.769 1.138 -0.789 H3 OCD 22 OCD H4 H4 H 0 1 N N N 12.183 83.152 50.632 7.541 -1.014 -0.717 H4 OCD 23 OCD H5 H5 H 0 1 N N N 11.812 81.548 49.914 7.521 -0.943 1.061 H5 OCD 24 OCD H6 H6 H 0 1 N N N 13.661 80.970 51.115 6.251 1.184 0.962 H6 OCD 25 OCD H7 H7 H 0 1 N N N 14.482 81.507 49.611 6.271 1.113 -0.816 H7 OCD 26 OCD H8 H8 H 0 1 N N N 14.959 83.721 50.618 5.043 -1.039 -0.744 H8 OCD 27 OCD H9 H9 H 0 1 N N N 14.044 83.274 52.098 5.023 -0.969 1.034 H9 OCD 28 OCD H10 H10 H 0 1 N N N 15.624 81.519 52.643 3.753 1.159 0.935 H10 OCD 29 OCD H11 H11 H 0 1 N N N 16.441 81.680 51.051 3.773 1.088 -0.843 H11 OCD 30 OCD H12 H12 H 0 1 N N N 17.241 84.000 51.749 2.544 -1.064 -0.771 H12 OCD 31 OCD H13 H13 H 0 1 N N N 16.521 83.722 53.371 2.524 -0.994 1.007 H13 OCD 32 OCD H14 H14 H 0 1 N N N 17.824 81.491 53.433 1.255 1.134 0.908 H14 OCD 33 OCD H15 H15 H 0 1 N N N 18.688 82.046 51.960 1.275 1.063 -0.870 H15 OCD 34 OCD H16 H16 H 0 1 N N N 20.083 83.442 53.133 0.046 -1.089 -0.798 H16 OCD 35 OCD H17 H17 H 0 1 N N N 18.845 83.831 54.375 0.026 -1.019 0.980 H17 OCD 36 OCD H18 H18 H 0 1 N N N 20.583 82.518 55.453 -1.243 1.109 0.881 H18 OCD 37 OCD H19 H19 H 0 1 N N N 19.120 81.486 55.300 -1.224 1.038 -0.897 H19 OCD 38 OCD H20 H20 H 0 1 N N N 21.505 80.455 54.842 -2.452 -1.115 -0.826 H20 OCD 39 OCD H21 H21 H 0 1 N N N 21.376 81.286 53.255 -2.472 -1.044 0.953 H21 OCD 40 OCD H22 H22 H 0 1 N N N 19.442 79.976 52.624 -3.742 1.084 0.854 H22 OCD 41 OCD H23 H23 H 0 1 N N N 19.263 79.318 54.286 -3.722 1.013 -0.924 H23 OCD 42 OCD H24 H24 H 0 1 N N N 21.303 77.953 54.007 -4.950 -1.140 -0.853 H24 OCD 43 OCD H25 H25 H 0 1 N N N 21.597 78.673 52.387 -4.970 -1.069 0.926 H25 OCD 44 OCD H26 H26 H 0 1 N N N 18.975 77.602 52.187 -6.240 1.059 0.827 H26 OCD 45 OCD H27 H27 H 0 1 N N N 20.477 76.881 51.515 -6.220 0.988 -0.952 H27 OCD 46 OCD H28 H28 H 0 1 N N N 20.766 75.442 53.432 -7.449 -1.165 -0.880 H28 OCD 47 OCD H29 H29 H 0 1 N N N 19.529 76.335 54.381 -7.469 -1.094 0.899 H29 OCD 48 OCD H30 H30 H 0 1 N N N 17.864 75.410 52.502 -8.738 1.034 0.800 H30 OCD 49 OCD H31 H31 H 0 1 N N N 19.157 74.187 52.259 -8.718 0.963 -0.979 H31 OCD 50 OCD H32 H32 H 0 1 N N N 19.075 73.934 54.880 -9.947 -1.190 -0.907 H32 OCD 51 OCD H33 H33 H 0 1 N N N 17.469 74.728 54.737 -9.967 -1.119 0.872 H33 OCD 52 OCD H34 H34 H 0 1 N N N 17.264 72.244 54.543 -12.104 -0.293 -0.076 H34 OCD 53 OCD H35 H35 H 0 1 N N N 16.799 73.059 53.012 -11.236 1.009 0.773 H35 OCD 54 OCD H36 H36 H 0 1 N N N 18.404 72.266 53.155 -11.216 0.938 -1.006 H36 OCD 55 # 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 OCD O1 C1 DOUB N N 1 OCD C1 C2 SING N N 2 OCD C2 C3 SING N N 3 OCD C3 C4 SING N N 4 OCD C4 C5 SING N N 5 OCD C5 C6 SING N N 6 OCD C6 C7 SING N N 7 OCD C14 C13 SING N N 8 OCD C14 C15 SING N N 9 OCD C7 C8 SING N N 10 OCD C8 C9 SING N N 11 OCD C16 C15 SING N N 12 OCD C16 C17 SING N N 13 OCD C13 C12 SING N N 14 OCD C12 C11 SING N N 15 OCD C18 C17 SING N N 16 OCD C9 C10 SING N N 17 OCD C11 C10 SING N N 18 OCD C1 H1 SING N N 19 OCD C2 H2 SING N N 20 OCD C2 H3 SING N N 21 OCD C3 H4 SING N N 22 OCD C3 H5 SING N N 23 OCD C4 H6 SING N N 24 OCD C4 H7 SING N N 25 OCD C5 H8 SING N N 26 OCD C5 H9 SING N N 27 OCD C6 H10 SING N N 28 OCD C6 H11 SING N N 29 OCD C7 H12 SING N N 30 OCD C7 H13 SING N N 31 OCD C8 H14 SING N N 32 OCD C8 H15 SING N N 33 OCD C9 H16 SING N N 34 OCD C9 H17 SING N N 35 OCD C10 H18 SING N N 36 OCD C10 H19 SING N N 37 OCD C11 H20 SING N N 38 OCD C11 H21 SING N N 39 OCD C12 H22 SING N N 40 OCD C12 H23 SING N N 41 OCD C13 H24 SING N N 42 OCD C13 H25 SING N N 43 OCD C14 H26 SING N N 44 OCD C14 H27 SING N N 45 OCD C15 H28 SING N N 46 OCD C15 H29 SING N N 47 OCD C16 H30 SING N N 48 OCD C16 H31 SING N N 49 OCD C17 H32 SING N N 50 OCD C17 H33 SING N N 51 OCD C18 H34 SING N N 52 OCD C18 H35 SING N N 53 OCD C18 H36 SING N N 54 # 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 OCD SMILES ACDLabs 12.01 "C(CCCCCCCCCCCCCCCCC)=O" OCD InChI InChI 1.03 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 OCD InChIKey InChI 1.03 FWWQKRXKHIRPJY-UHFFFAOYSA-N OCD SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCCCCCCCCCC=O OCD SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC=O OCD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CCCCCCCCCCCCCCCCCC=O OCD SMILES "OpenEye OEToolkits" 2.0.5 CCCCCCCCCCCCCCCCCC=O # 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 OCD "SYSTEMATIC NAME" ACDLabs 12.01 octadecanal OCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 octadecanal # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OCD "Create component" 2016-07-29 PDBJ OCD "Initial release" 2017-03-15 RCSB #