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 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 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 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" CIU InChI InChI 1.03 "InChI=1S/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)" CIU InChIKey InChI 1.03 AQTBUVAFYDVTFD-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CIU "Create component" 2000-03-21 RCSB CIU "Modify descriptor" 2011-06-04 RCSB #