data_AMC # _chem_comp.id AMC _chem_comp.name AMINOMETHYLCYCLOHEXANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 114.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AMC _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 1TNG _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 AMC C1 C1 C 0 1 N N N 29.471 15.064 16.959 0.520 0.274 0.240 C1 AMC 1 AMC C2 C2 C 0 1 N N N 29.647 13.571 16.946 0.070 -1.074 -0.327 C2 AMC 2 AMC C3 C3 C 0 1 N N N 29.887 13.047 18.356 -1.325 -1.411 0.203 C3 AMC 3 AMC C4 C4 C 0 1 N N N 28.684 13.389 19.259 -2.311 -0.322 -0.226 C4 AMC 4 AMC C5 C5 C 0 1 N N N 28.361 14.894 19.241 -1.861 1.025 0.341 C5 AMC 5 AMC C6 C6 C 0 1 N N N 28.256 15.364 17.786 -0.466 1.362 -0.189 C6 AMC 6 AMC CM CM C 0 1 N N N 29.286 15.589 15.551 1.914 0.610 -0.291 CM AMC 7 AMC N N N 1 1 N N N 30.535 15.693 14.829 2.883 -0.369 0.221 N AMC 8 AMC H1 H1 H 0 1 N N N 30.373 15.558 17.387 0.548 0.218 1.328 H1 AMC 9 AMC H21 1H2 H 0 1 N N N 28.788 13.057 16.454 0.041 -1.019 -1.416 H21 AMC 10 AMC H22 2H2 H 0 1 N N N 30.454 13.255 16.244 0.772 -1.850 -0.021 H22 AMC 11 AMC H31 1H3 H 0 1 N N N 30.117 11.956 18.362 -1.296 -1.466 1.292 H31 AMC 12 AMC H32 2H3 H 0 1 N N N 30.847 13.419 18.781 -1.646 -2.371 -0.201 H32 AMC 13 AMC H41 1H4 H 0 1 N N N 27.789 12.779 18.990 -3.305 -0.562 0.152 H41 AMC 14 AMC H42 2H4 H 0 1 N N N 28.841 13.020 20.299 -2.340 -0.267 -1.314 H42 AMC 15 AMC H51 1H5 H 0 1 N N N 27.449 15.139 19.833 -1.832 0.970 1.429 H51 AMC 16 AMC H52 2H5 H 0 1 N N N 29.095 15.493 19.828 -2.563 1.801 0.035 H52 AMC 17 AMC H61 1H6 H 0 1 N N N 28.011 16.450 17.742 -0.146 2.322 0.215 H61 AMC 18 AMC H62 2H6 H 0 1 N N N 27.341 14.945 17.304 -0.495 1.417 -1.278 H62 AMC 19 AMC HM1 1HM H 0 1 N N N 28.547 14.973 14.987 2.198 1.609 0.041 HM1 AMC 20 AMC HM2 2HM H 0 1 N N N 28.742 16.562 15.554 1.906 0.578 -1.380 HM2 AMC 21 AMC HN1 1HN H 0 1 N N N 30.407 16.136 13.882 2.890 -0.340 1.229 HN1 AMC 22 AMC HN2 2HN H 0 1 N N N 31.032 14.790 14.660 3.802 -0.147 -0.129 HN2 AMC 23 AMC HN3 3HN H 0 1 N N N 31.191 16.368 15.287 2.620 -1.294 -0.087 HN3 AMC 24 # 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 AMC C1 C2 SING N N 1 AMC C1 C6 SING N N 2 AMC C1 CM SING N N 3 AMC C1 H1 SING N N 4 AMC C2 C3 SING N N 5 AMC C2 H21 SING N N 6 AMC C2 H22 SING N N 7 AMC C3 C4 SING N N 8 AMC C3 H31 SING N N 9 AMC C3 H32 SING N N 10 AMC C4 C5 SING N N 11 AMC C4 H41 SING N N 12 AMC C4 H42 SING N N 13 AMC C5 C6 SING N N 14 AMC C5 H51 SING N N 15 AMC C5 H52 SING N N 16 AMC C6 H61 SING N N 17 AMC C6 H62 SING N N 18 AMC CM N SING N N 19 AMC CM HM1 SING N N 20 AMC CM HM2 SING N N 21 AMC N HN1 SING N N 22 AMC N HN2 SING N N 23 AMC N HN3 SING N N 24 # 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 AMC SMILES ACDLabs 10.04 "[NH3+]CC1CCCCC1" AMC SMILES_CANONICAL CACTVS 3.341 "[NH3+]CC1CCCCC1" AMC SMILES CACTVS 3.341 "[NH3+]CC1CCCCC1" AMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C[NH3+]" AMC SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C[NH3+]" AMC InChI InChI 1.03 InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1 AMC InChIKey InChI 1.03 AVKNGPAMCBSNSO-UHFFFAOYSA-O # 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 AMC "SYSTEMATIC NAME" ACDLabs 10.04 cyclohexylmethanaminium AMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexylmethylazanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AMC "Create component" 1999-07-08 EBI AMC "Modify descriptor" 2011-06-04 RCSB #