data_6NX # _chem_comp.id 6NX _chem_comp.name 1-CYCLOHEXYL-3-METHYL-UREA _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-05-08 _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 156.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NX _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 5AKZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6NX C1 C1 C 0 1 N N N -17.772 10.605 -14.180 4.253 -0.189 0.033 C1 6NX 1 6NX N2 N2 N 0 1 N N N -16.642 11.156 -14.895 3.024 0.455 -0.435 N2 6NX 2 6NX C3 C3 C 0 1 N N N -16.360 10.838 -16.203 1.830 0.063 0.054 C3 6NX 3 6NX O4 O4 O 0 1 N N N -16.781 9.838 -16.763 1.774 -0.824 0.882 O4 6NX 4 6NX N5 N5 N 0 1 N N N -15.533 11.763 -16.808 0.699 0.656 -0.377 N5 6NX 5 6NX C6 C6 C 0 1 N N N -15.017 11.587 -18.149 -0.599 0.230 0.154 C6 6NX 6 6NX C7 C7 C 0 1 N N N -14.578 12.934 -18.709 -1.602 1.378 0.029 C7 6NX 7 6NX C8 C8 C 0 1 N N N -13.971 12.759 -20.086 -2.957 0.934 0.584 C8 6NX 8 6NX C9 C9 C 0 1 N N N -12.794 11.800 -20.051 -3.462 -0.273 -0.210 C9 6NX 9 6NX C10 C10 C 0 1 N N N -13.189 10.443 -19.484 -2.458 -1.421 -0.085 C10 6NX 10 6NX C11 C11 C 0 1 N N N -13.870 10.578 -18.134 -1.103 -0.977 -0.639 C11 6NX 11 6NX H11C H11C H 0 0 N N N -17.789 11.005 -13.156 5.111 0.257 -0.470 H11C 6NX 12 6NX H12C H12C H 0 0 N N N -18.703 10.881 -14.697 4.351 -0.048 1.110 H12C 6NX 13 6NX H13C H13C H 0 0 N N N -17.684 9.509 -14.144 4.214 -1.255 -0.192 H13C 6NX 14 6NX H2 H2 H 0 1 N N N -16.040 11.796 -14.418 3.068 1.163 -1.096 H2 6NX 15 6NX H5 H5 H 0 1 N N N -15.281 12.587 -16.300 0.743 1.364 -1.038 H5 6NX 16 6NX H6 H6 H 0 1 N N N -15.814 11.190 -18.794 -0.490 -0.044 1.203 H6 6NX 17 6NX H71C H71C H 0 0 N N N -15.451 13.600 -18.779 -1.243 2.238 0.594 H71C 6NX 18 6NX H72C H72C H 0 0 N N N -13.830 13.380 -18.037 -1.712 1.653 -1.020 H72C 6NX 19 6NX H111 H111 H 0 0 N N N -13.124 10.905 -17.395 -1.212 -0.702 -1.688 H111 6NX 20 6NX H112 H112 H 0 0 N N N -14.270 9.596 -17.842 -0.388 -1.795 -0.550 H112 6NX 21 6NX H81C H81C H 0 0 N N N -14.737 12.361 -20.768 -2.848 0.659 1.633 H81C 6NX 22 6NX H82C H82C H 0 0 N N N -13.626 13.737 -20.453 -3.672 1.752 0.495 H82C 6NX 23 6NX H91C H91C H 0 0 N N N -12.416 11.662 -21.075 -4.427 -0.590 0.185 H91C 6NX 24 6NX H92C H92C H 0 0 N N N -12.001 12.232 -19.423 -3.571 0.001 -1.259 H92C 6NX 25 6NX H101 H101 H 0 0 N N N -13.880 9.951 -20.185 -2.349 -1.696 0.965 H101 6NX 26 6NX H102 H102 H 0 0 N N N -12.285 9.828 -19.368 -2.818 -2.281 -0.650 H102 6NX 27 # 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 6NX C1 N2 SING N N 1 6NX N2 C3 SING N N 2 6NX C3 O4 DOUB N N 3 6NX C3 N5 SING N N 4 6NX N5 C6 SING N N 5 6NX C6 C7 SING N N 6 6NX C6 C11 SING N N 7 6NX C7 C8 SING N N 8 6NX C8 C9 SING N N 9 6NX C9 C10 SING N N 10 6NX C10 C11 SING N N 11 6NX C1 H11C SING N N 12 6NX C1 H12C SING N N 13 6NX C1 H13C SING N N 14 6NX N2 H2 SING N N 15 6NX N5 H5 SING N N 16 6NX C6 H6 SING N N 17 6NX C7 H71C SING N N 18 6NX C7 H72C SING N N 19 6NX C11 H111 SING N N 20 6NX C11 H112 SING N N 21 6NX C8 H81C SING N N 22 6NX C8 H82C SING N N 23 6NX C9 H91C SING N N 24 6NX C9 H92C SING N N 25 6NX C10 H101 SING N N 26 6NX C10 H102 SING N N 27 # 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 6NX InChI InChI 1.03 "InChI=1S/C8H16N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11)" 6NX InChIKey InChI 1.03 YKLDLMXTBHWMPV-UHFFFAOYSA-N 6NX SMILES_CANONICAL CACTVS 3.385 "CNC(=O)NC1CCCCC1" 6NX SMILES CACTVS 3.385 "CNC(=O)NC1CCCCC1" 6NX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)NC1CCCCC1" 6NX SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=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 6NX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1-cyclohexyl-3-methyl-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 6NX "Create component" 2015-03-05 EBI 6NX "Initial release" 2015-05-13 RCSB #