data_483 # _chem_comp.id 483 _chem_comp.name "2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 221.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 483 _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 4Y5P _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 483 C4 C1 C 0 1 N N N -3.477 6.625 7.078 1.563 0.411 0.046 C4 483 1 483 C5 C2 C 0 1 N N N -4.472 6.677 5.939 2.662 1.474 -0.005 C5 483 2 483 C6 C3 C 0 1 N N N -4.924 8.104 5.674 3.940 0.918 0.626 C6 483 3 483 N1 N1 N 0 1 Y N N -1.719 2.841 9.694 -3.281 0.284 -0.278 N1 483 4 483 C7 C4 C 0 1 N N N -2.749 4.753 8.506 -0.861 0.442 -0.203 C7 483 5 483 C8 C5 C 0 1 N N N -2.549 3.249 8.568 -2.120 0.990 -0.825 C8 483 6 483 N2 N2 N 0 1 Y N N 0.067 2.360 10.895 -4.945 -0.236 0.994 N2 483 7 483 C9 C6 C 0 1 Y N N -2.164 2.331 10.884 -3.848 -0.856 -0.778 C9 483 8 483 C10 C7 C 0 1 Y N N -1.062 2.039 11.602 -4.882 -1.164 0.028 C10 483 9 483 C11 C8 C 0 1 Y N N -0.375 2.843 9.759 -3.989 0.635 0.818 C11 483 10 483 O O1 O 0 1 N N N -2.672 5.445 9.519 -0.927 -0.450 0.616 O 483 11 483 N N3 N 0 1 N N N -3.040 5.248 7.300 0.339 0.943 -0.558 N 483 12 483 C3 C9 C 0 1 N N N -2.296 7.533 6.794 2.016 -0.829 -0.728 C3 483 13 483 C2 C10 C 0 1 N N N -2.747 8.961 6.509 3.294 -1.385 -0.097 C2 483 14 483 C1 C11 C 0 1 N N N -3.756 9.030 5.374 4.393 -0.321 -0.148 C1 483 15 483 C C12 C 0 1 N N N -4.221 10.459 5.116 5.671 -0.877 0.483 C 483 16 483 H1 H1 H 0 1 N N N -3.978 6.989 7.987 1.368 0.140 1.084 H1 483 17 483 H2 H2 H 0 1 N N N -5.348 6.065 6.199 2.857 1.745 -1.043 H2 483 18 483 H3 H3 H 0 1 N N N -4.000 6.275 5.031 2.339 2.357 0.546 H3 483 19 483 H4 H4 H 0 1 N N N -5.454 8.478 6.562 4.722 1.676 0.589 H4 483 20 483 H5 H5 H 0 1 N N N -5.607 8.105 4.812 3.745 0.647 1.663 H5 483 21 483 H6 H6 H 0 1 N N N -3.533 2.766 8.662 -2.083 0.847 -1.905 H6 483 22 483 H7 H7 H 0 1 N N N -2.066 2.919 7.636 -2.202 2.053 -0.601 H7 483 23 483 H8 H8 H 0 1 N N N -3.191 2.191 11.186 -3.529 -1.405 -1.652 H8 483 24 483 H9 H9 H 0 1 N N N -1.068 1.612 12.594 -5.545 -2.009 -0.084 H9 483 25 483 H10 H10 H 0 1 N N N 0.266 3.201 8.967 -3.795 1.493 1.444 H10 483 26 483 H11 H11 H 0 1 N N N -2.954 4.645 6.507 0.392 1.657 -1.213 H11 483 27 483 H12 H12 H 0 1 N N N -1.751 7.148 5.919 1.233 -1.586 -0.691 H12 483 28 483 H13 H13 H 0 1 N N N -1.629 7.536 7.669 2.211 -0.558 -1.765 H13 483 29 483 H14 H14 H 0 1 N N N -1.867 9.563 6.238 3.099 -1.656 0.941 H14 483 30 483 H15 H15 H 0 1 N N N -3.208 9.375 7.418 3.617 -2.268 -0.648 H15 483 31 483 H16 H16 H 0 1 N N N -3.263 8.666 4.461 4.588 -0.051 -1.186 H16 483 32 483 H17 H17 H 0 1 N N N -3.350 11.096 4.904 5.476 -1.148 1.520 H17 483 33 483 H18 H18 H 0 1 N N N -4.904 10.472 4.254 5.994 -1.761 -0.069 H18 483 34 483 H19 H19 H 0 1 N N N -4.745 10.840 6.005 6.454 -0.120 0.446 H19 483 35 # 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 483 C C1 SING N N 1 483 C1 C6 SING N N 2 483 C1 C2 SING N N 3 483 C6 C5 SING N N 4 483 C5 C4 SING N N 5 483 C2 C3 SING N N 6 483 C3 C4 SING N N 7 483 C4 N SING N N 8 483 N C7 SING N N 9 483 C7 C8 SING N N 10 483 C7 O DOUB N N 11 483 C8 N1 SING N N 12 483 N1 C11 SING Y N 13 483 N1 C9 SING Y N 14 483 C11 N2 DOUB Y N 15 483 C9 C10 DOUB Y N 16 483 N2 C10 SING Y N 17 483 C4 H1 SING N N 18 483 C5 H2 SING N N 19 483 C5 H3 SING N N 20 483 C6 H4 SING N N 21 483 C6 H5 SING N N 22 483 C8 H6 SING N N 23 483 C8 H7 SING N N 24 483 C9 H8 SING N N 25 483 C10 H9 SING N N 26 483 C11 H10 SING N N 27 483 N H11 SING N N 28 483 C3 H12 SING N N 29 483 C3 H13 SING N N 30 483 C2 H14 SING N N 31 483 C2 H15 SING N N 32 483 C1 H16 SING N N 33 483 C H17 SING N N 34 483 C H18 SING N N 35 483 C H19 SING N N 36 # 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 483 SMILES ACDLabs 12.01 "O=C(NC1CCC(C)CC1)Cn2ccnc2" 483 InChI InChI 1.03 "InChI=1S/C12H19N3O/c1-10-2-4-11(5-3-10)14-12(16)8-15-7-6-13-9-15/h6-7,9-11H,2-5,8H2,1H3,(H,14,16)/t10-,11-" 483 InChIKey InChI 1.03 PKHDTDLLHJFDKS-XYPYZODXSA-N 483 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC[C@H](CC1)NC(=O)Cn2ccnc2" 483 SMILES CACTVS 3.385 "C[CH]1CC[CH](CC1)NC(=O)Cn2ccnc2" 483 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)NC(=O)Cn2ccnc2" 483 SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)NC(=O)Cn2ccnc2" # 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 483 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide" 483 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-imidazol-1-yl-N-(4-methylcyclohexyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 483 "Create component" 2015-02-11 EBI 483 "Initial release" 2016-03-02 RCSB #