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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h18-19H 
CDU InChIKey         InChI                1.02b LPXYBLIRYGCMPQ-VEWCPZSHCO                                                                                        
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                                                                                        
# 
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 
# 
