data_CDU # _chem_comp.id CDU _chem_comp.name "N-CYCLOHEXYL-N'-DECYLUREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H34 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-21 _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 282.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EK2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 CDU C1 C1 C 0 1 N N N -46.754 -58.645 -53.612 1.340 0.504 -7.217 C1 CDU 1 CDU C2 C2 C 0 1 N N N -48.120 -59.452 -53.758 0.156 0.437 -8.184 C2 CDU 2 CDU C3 C3 C 0 1 N N N -47.971 -61.007 -53.458 -0.845 -0.608 -7.690 C3 CDU 3 CDU C4 C4 C 0 1 N N N -46.666 -61.647 -54.122 -1.345 -0.218 -6.298 C4 CDU 4 CDU C5 C5 C 0 1 N N N -45.335 -60.845 -53.824 -0.161 -0.150 -5.331 C5 CDU 5 CDU C6 C6 C 0 1 N N N -45.537 -59.358 -54.353 0.840 0.894 -5.825 C6 CDU 6 CDU N1 N1 N 0 1 N N N -44.193 -61.555 -54.550 -0.640 0.223 -3.998 N1 CDU 7 CDU C8 C8 C 0 1 N N N -42.849 -61.288 -54.627 0.011 -0.212 -2.901 C8 CDU 8 CDU O O O 0 1 N N N -42.454 -60.297 -53.977 0.996 -0.915 -3.019 O CDU 9 CDU N2 N2 N 0 1 N N N -41.875 -61.938 -55.331 -0.429 0.131 -1.675 N2 CDU 10 CDU C11 C11 C 0 1 N N N -40.432 -61.518 -55.353 0.278 -0.342 -0.483 C11 CDU 11 CDU C12 C12 C 0 1 N N N -39.601 -62.433 -56.264 -0.421 0.187 0.769 C12 CDU 12 CDU C13 C13 C 0 1 N N N -38.108 -61.990 -56.306 0.318 -0.307 2.014 C13 CDU 13 CDU C14 C14 C 0 1 N N N -37.684 -61.315 -57.668 -0.382 0.221 3.267 C14 CDU 14 CDU C15 C15 C 0 1 N N N -36.127 -61.029 -57.823 0.357 -0.272 4.512 C15 CDU 15 CDU C16 C16 C 0 1 N N N -35.506 -60.358 -56.557 -0.343 0.256 5.765 C16 CDU 16 CDU C17 C17 C 0 1 N N N -33.989 -60.001 -56.718 0.396 -0.238 7.010 C17 CDU 17 CDU C18 C18 C 0 1 N N N -33.129 -60.503 -55.500 -0.304 0.291 8.263 C18 CDU 18 CDU C19 C19 C 0 1 N N N -31.610 -60.165 -55.641 0.435 -0.203 9.508 C19 CDU 19 CDU C20 C20 C 0 1 N N N -30.768 -60.662 -54.436 -0.265 0.325 10.761 C20 CDU 20 CDU HC11 1HC1 H 0 0 N N N -46.872 -57.592 -53.959 1.826 -0.470 -7.169 HC11 CDU 21 CDU HC12 2HC1 H 0 0 N N N -46.513 -58.455 -52.539 2.054 1.249 -7.569 HC12 CDU 22 CDU HC21 1HC2 H 0 0 N N N -48.915 -59.000 -53.120 0.513 0.159 -9.176 HC21 CDU 23 CDU HC22 2HC2 H 0 0 N N N -48.572 -59.285 -54.763 -0.328 1.411 -8.232 HC22 CDU 24 CDU HC31 1HC3 H 0 0 N N N -47.998 -61.205 -52.361 -0.359 -1.583 -7.642 HC31 CDU 25 CDU HC32 2HC3 H 0 0 N N N -48.887 -61.561 -53.766 -1.688 -0.656 -8.379 HC32 CDU 26 CDU HC41 1HC4 H 0 0 N N N -46.556 -62.714 -53.820 -2.059 -0.962 -5.946 HC41 CDU 27 CDU HC42 2HC4 H 0 0 N N N -46.808 -61.775 -55.220 -1.831 0.756 -6.346 HC42 CDU 28 CDU HC51 1HC5 H 0 0 N N N -45.093 -60.804 -52.736 0.324 -1.125 -5.283 HC51 CDU 29 CDU HC61 1HC6 H 0 0 N N N -45.657 -59.329 -55.461 0.355 1.869 -5.873 HC61 CDU 30 CDU HC62 2HC6 H 0 0 N N N -44.598 -58.761 -54.268 1.684 0.943 -5.136 HC62 CDU 31 CDU HN1 HN1 H 0 1 N N N -44.499 -61.601 -55.521 -1.425 0.784 -3.904 HN1 CDU 32 CDU HN2 HN2 H 0 1 N N N -42.228 -62.744 -55.845 -1.215 0.692 -1.581 HN2 CDU 33 CDU H111 1H11 H 0 0 N N N -40.321 -60.445 -55.638 1.307 0.018 -0.504 H111 CDU 34 CDU H112 2H11 H 0 0 N N N -40.004 -61.466 -54.324 0.276 -1.432 -0.468 H112 CDU 35 CDU H121 1H12 H 0 0 N N N -39.701 -63.503 -55.968 -1.449 -0.173 0.790 H121 CDU 36 CDU H122 2H12 H 0 0 N N N -40.037 -62.495 -57.288 -0.418 1.276 0.754 H122 CDU 37 CDU H131 1H13 H 0 0 N N N -37.871 -61.321 -55.445 1.346 0.053 1.993 H131 CDU 38 CDU H132 2H13 H 0 0 N N N -37.436 -62.847 -56.066 0.315 -1.397 2.029 H132 CDU 39 CDU H141 1H14 H 0 0 N N N -38.050 -61.922 -58.528 -1.410 -0.138 3.288 H141 CDU 40 CDU H142 2H14 H 0 0 N N N -38.265 -60.377 -57.829 -0.379 1.311 3.252 H142 CDU 41 CDU H151 1H15 H 0 0 N N N -35.575 -61.959 -58.093 1.385 0.087 4.491 H151 CDU 42 CDU H152 2H15 H 0 0 N N N -35.921 -60.424 -58.737 0.354 -1.362 4.527 H152 CDU 43 CDU H161 1H16 H 0 0 N N N -36.093 -59.458 -56.259 -1.371 -0.104 5.786 H161 CDU 44 CDU H162 2H16 H 0 0 N N N -35.668 -60.992 -55.654 -0.340 1.346 5.750 H162 CDU 45 CDU H171 1H17 H 0 0 N N N -33.584 -60.384 -57.683 1.424 0.122 6.989 H171 CDU 46 CDU H172 2H17 H 0 0 N N N -33.847 -58.908 -56.889 0.393 -1.328 7.025 H172 CDU 47 CDU H181 1H18 H 0 0 N N N -33.535 -60.111 -54.538 -1.332 -0.069 8.284 H181 CDU 48 CDU H182 2H18 H 0 0 N N N -33.279 -61.594 -55.330 -0.301 1.381 8.248 H182 CDU 49 CDU H191 1H19 H 0 0 N N N -31.201 -60.556 -56.601 1.463 0.157 9.487 H191 CDU 50 CDU H192 2H19 H 0 0 N N N -31.458 -59.073 -55.810 0.432 -1.293 9.523 H192 CDU 51 CDU H201 1H20 H 0 0 N N N -29.684 -60.420 -54.536 0.261 -0.026 11.648 H201 CDU 52 CDU H202 2H20 H 0 0 N N N -31.176 -60.270 -53.475 -0.262 1.415 10.746 H202 CDU 53 CDU H203 3H20 H 0 0 N N N -30.919 -61.753 -54.266 -1.293 -0.034 10.782 H203 CDU 54 # 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 CDU C1 C2 SING N N 1 CDU C1 C6 SING N N 2 CDU C1 HC11 SING N N 3 CDU C1 HC12 SING N N 4 CDU C2 C3 SING N N 5 CDU C2 HC21 SING N N 6 CDU C2 HC22 SING N N 7 CDU C3 C4 SING N N 8 CDU C3 HC31 SING N N 9 CDU C3 HC32 SING N N 10 CDU C4 C5 SING N N 11 CDU C4 HC41 SING N N 12 CDU C4 HC42 SING N N 13 CDU C5 C6 SING N N 14 CDU C5 N1 SING N N 15 CDU C5 HC51 SING N N 16 CDU C6 HC61 SING N N 17 CDU C6 HC62 SING N N 18 CDU N1 C8 SING N N 19 CDU N1 HN1 SING N N 20 CDU C8 O DOUB N N 21 CDU C8 N2 SING N N 22 CDU N2 C11 SING N N 23 CDU N2 HN2 SING N N 24 CDU C11 C12 SING N N 25 CDU C11 H111 SING N N 26 CDU C11 H112 SING N N 27 CDU C12 C13 SING N N 28 CDU C12 H121 SING N N 29 CDU C12 H122 SING N N 30 CDU C13 C14 SING N N 31 CDU C13 H131 SING N N 32 CDU C13 H132 SING N N 33 CDU C14 C15 SING N N 34 CDU C14 H141 SING N N 35 CDU C14 H142 SING N N 36 CDU C15 C16 SING N N 37 CDU C15 H151 SING N N 38 CDU C15 H152 SING N N 39 CDU C16 C17 SING N N 40 CDU C16 H161 SING N N 41 CDU C16 H162 SING N N 42 CDU C17 C18 SING N N 43 CDU C17 H171 SING N N 44 CDU C17 H172 SING N N 45 CDU C18 C19 SING N N 46 CDU C18 H181 SING N N 47 CDU C18 H182 SING N N 48 CDU C19 C20 SING N N 49 CDU C19 H191 SING N N 50 CDU C19 H192 SING N N 51 CDU C20 H201 SING N N 52 CDU C20 H202 SING N N 53 CDU C20 H203 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 CDU SMILES ACDLabs 10.04 "O=C(NC1CCCCC1)NCCCCCCCCCC" CDU SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCNC(=O)NC1CCCCC1" CDU SMILES CACTVS 3.341 "CCCCCCCCCCNC(=O)NC1CCCCC1" CDU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCNC(=O)NC1CCCCC1" CDU SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCNC(=O)NC1CCCCC1" CDU InChI InChI 1.03 "InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)" CDU InChIKey InChI 1.03 LPXYBLIRYGCMPQ-UHFFFAOYSA-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 CDU "SYSTEMATIC NAME" ACDLabs 10.04 1-cyclohexyl-3-decylurea CDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-cyclohexyl-3-decyl-urea # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CDU "Create component" 2000-03-21 RCSB CDU "Modify descriptor" 2011-06-04 RCSB #