data_CIU
# 
_chem_comp.id                                    CIU 
_chem_comp.name                                  "N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 I 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                        344.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIU 
_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        1EK1 
_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 
CIU C1   C1   C 0 1 N N N -47.917 -61.170 -52.521 -0.604 -1.061 7.104  C1   CIU 1  
CIU C2   C2   C 0 1 N N N -46.618 -61.925 -52.909 0.435  -1.082 5.981  C2   CIU 2  
CIU C3   C3   C 0 1 N N N -45.768 -61.123 -53.998 -0.049 -0.210 4.821  C3   CIU 3  
CIU C4   C4   C 0 1 N N N -46.629 -60.818 -55.322 -0.243 1.226  5.309  C4   CIU 4  
CIU C5   C5   C 0 1 N N N -47.963 -60.015 -54.988 -1.282 1.247  6.432  C5   CIU 5  
CIU C6   C6   C 0 1 N N N -48.795 -60.700 -53.784 -0.797 0.376  7.592  C6   CIU 6  
CIU N1   N1   N 0 1 N N N -44.554 -61.944 -54.316 0.945  -0.230 3.746  N1   CIU 7  
CIU C7   C7   C 0 1 N N N -43.300 -61.609 -54.268 0.555  -0.086 2.464  C7   CIU 8  
CIU O2   O2   O 0 1 N N N -43.069 -60.623 -53.593 -0.622 0.060  2.200  O2   CIU 9  
CIU N2   N2   N 0 1 N N N -42.375 -62.311 -54.910 1.471  -0.105 1.475  N2   CIU 10 
CIU C8   C8   C 0 1 Y N N -40.958 -62.221 -55.092 1.057  -0.078 0.138  C8   CIU 11 
CIU I4   I4   I 0 1 N N N -35.872 -61.935 -55.729 -0.377 0.016  -4.505 I4   CIU 12 
CIU C9   C9   C 0 1 Y N N -40.206 -61.166 -54.537 -0.083 -0.767 -0.251 C9   CIU 13 
CIU C10  C10  C 0 1 Y N N -38.814 -61.088 -54.721 -0.488 -0.738 -1.571 C10  CIU 14 
CIU C11  C11  C 0 1 Y N N -38.119 -62.088 -55.482 0.240  -0.024 -2.504 C11  CIU 15 
CIU C12  C12  C 0 1 Y N N -38.903 -63.187 -56.060 1.380  0.658  -2.120 C12  CIU 16 
CIU C13  C13  C 0 1 Y N N -40.304 -63.243 -55.862 1.787  0.638  -0.800 C13  CIU 17 
CIU HC11 1HC1 H 0 0 N N N -48.532 -61.781 -51.820 -1.551 -1.448 6.729  HC11 CIU 18 
CIU HC12 2HC1 H 0 0 N N N -47.685 -60.303 -51.859 -0.258 -1.682 7.930  HC12 CIU 19 
CIU HC21 1HC2 H 0 0 N N N -46.003 -62.163 -52.009 0.573  -2.105 5.633  HC21 CIU 20 
CIU HC22 2HC2 H 0 0 N N N -46.838 -62.963 -53.250 1.382  -0.694 6.356  HC22 CIU 21 
CIU HC31 1HC3 H 0 0 N N N -45.470 -60.129 -53.589 -0.997 -0.597 4.447  HC31 CIU 22 
CIU HC41 1HC4 H 0 0 N N N -46.018 -60.289 -56.090 0.704  1.614  5.684  HC41 CIU 23 
CIU HC42 2HC4 H 0 0 N N N -46.849 -61.753 -55.887 -0.588 1.847  4.483  HC42 CIU 24 
CIU HC51 1HC5 H 0 0 N N N -47.746 -58.942 -54.772 -2.230 0.860  6.058  HC51 CIU 25 
CIU HC52 2HC5 H 0 0 N N N -48.596 -59.886 -55.896 -1.420 2.271  6.780  HC52 CIU 26 
CIU HC61 1HC6 H 0 0 N N N -49.395 -61.555 -54.172 -1.538 0.391  8.392  HC61 CIU 27 
CIU HC62 2HC6 H 0 0 N N N -49.613 -60.020 -53.449 0.149  0.763  7.967  HC62 CIU 28 
CIU HN1  HN1  H 0 1 N N N -44.704 -62.291 -55.263 1.885  -0.347 3.957  HN1  CIU 29 
CIU HN2  HN2  H 0 1 N N N -42.857 -63.088 -55.361 2.416  -0.138 1.690  HN2  CIU 30 
CIU H9   H9   H 0 1 N N N -40.716 -60.386 -53.947 -0.653 -1.324 0.477  H9   CIU 31 
CIU H10  H10  H 0 1 N N N -38.267 -60.243 -54.268 -1.375 -1.274 -1.874 H10  CIU 32 
CIU H12  H12  H 0 1 N N N -38.430 -63.986 -56.654 1.948  1.215  -2.851 H12  CIU 33 
CIU H13  H13  H 0 1 N N N -40.879 -64.074 -56.302 2.675  1.175  -0.500 H13  CIU 34 
# 
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 
CIU C1  C2   SING N N 1  
CIU C1  C6   SING N N 2  
CIU C1  HC11 SING N N 3  
CIU C1  HC12 SING N N 4  
CIU C2  C3   SING N N 5  
CIU C2  HC21 SING N N 6  
CIU C2  HC22 SING N N 7  
CIU C3  C4   SING N N 8  
CIU C3  N1   SING N N 9  
CIU C3  HC31 SING N N 10 
CIU C4  C5   SING N N 11 
CIU C4  HC41 SING N N 12 
CIU C4  HC42 SING N N 13 
CIU C5  C6   SING N N 14 
CIU C5  HC51 SING N N 15 
CIU C5  HC52 SING N N 16 
CIU C6  HC61 SING N N 17 
CIU C6  HC62 SING N N 18 
CIU N1  C7   SING N N 19 
CIU N1  HN1  SING N N 20 
CIU C7  O2   DOUB N N 21 
CIU C7  N2   SING N N 22 
CIU N2  C8   SING N N 23 
CIU N2  HN2  SING N N 24 
CIU C8  C9   DOUB Y N 25 
CIU C8  C13  SING Y N 26 
CIU I4  C11  SING N N 27 
CIU C9  C10  SING Y N 28 
CIU C9  H9   SING N N 29 
CIU C10 C11  DOUB Y N 30 
CIU C10 H10  SING N N 31 
CIU C11 C12  SING Y N 32 
CIU C12 C13  DOUB Y N 33 
CIU C12 H12  SING N N 34 
CIU C13 H13  SING N N 35 
# 
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 
CIU SMILES           ACDLabs              10.04 O=C(NC1CCCCC1)Nc2ccc(I)cc2                                                                                 
CIU InChI            InChI                1.02b InChI=1/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)/f/h15-16H 
CIU InChIKey         InChI                1.02b AQTBUVAFYDVTFD-LUXCBXFACB                                                                                  
CIU SMILES_CANONICAL CACTVS               3.341 Ic1ccc(NC(=O)NC2CCCCC2)cc1                                                                                 
CIU SMILES           CACTVS               3.341 Ic1ccc(NC(=O)NC2CCCCC2)cc1                                                                                 
CIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(=O)NC2CCCCC2)I                                                                                 
CIU SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(=O)NC2CCCCC2)I                                                                                 
# 
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 
CIU "SYSTEMATIC NAME" ACDLabs              10.04 1-cyclohexyl-3-(4-iodophenyl)urea 
CIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-cyclohexyl-3-(4-iodophenyl)urea 
# 
