data_4JU # _chem_comp.id 4JU _chem_comp.name trans-4-methylcyclohexanamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-24 _chem_comp.pdbx_modified_date 2015-09-04 _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 113.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JU _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 4YUW _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 4JU N1 N1 N 0 1 N N N 17.573 52.245 -1.859 2.824 -0.035 0.028 N1 4JU 1 4JU C5 C1 C 0 1 N N N 18.443 53.064 -0.930 1.407 -0.019 -0.360 C5 4JU 2 4JU C6 C2 C 0 1 N N N 19.865 52.931 -1.438 0.712 -1.264 0.196 C6 4JU 3 4JU C4 C3 C 0 1 N N N 18.034 54.561 -0.938 0.738 1.234 0.206 C4 4JU 4 4JU C3 C4 C 0 1 N N N 19.038 55.500 -0.241 -0.738 1.251 -0.198 C3 4JU 5 4JU C2 C5 C 0 1 N N N 20.462 55.322 -0.738 -1.433 0.006 0.357 C2 4JU 6 4JU C1 C6 C 0 1 N N N 21.455 56.071 0.169 -2.909 0.023 -0.047 C1 4JU 7 4JU C7 C7 C 0 1 N N N 20.829 53.833 -0.600 -0.763 -1.247 -0.209 C7 4JU 8 4JU H1 H1 H 0 1 N N N 16.620 52.303 -1.561 3.306 0.777 -0.327 H1 4JU 9 4JU H2 H2 H 0 1 N N N 17.653 52.600 -2.790 2.924 -0.105 1.030 H2 4JU 10 4JU H4 H4 H 0 1 N N N 18.373 52.670 0.095 1.329 -0.014 -1.447 H4 4JU 11 4JU H5 H5 H 0 1 N N N 20.184 51.882 -1.352 1.189 -2.157 -0.207 H5 4JU 12 4JU H6 H6 H 0 1 N N N 19.904 53.241 -2.493 0.791 -1.269 1.283 H6 4JU 13 4JU H7 H7 H 0 1 N N N 17.931 54.884 -1.985 0.816 1.229 1.293 H7 4JU 14 4JU H8 H8 H 0 1 N N N 17.064 54.655 -0.428 1.233 2.121 -0.190 H8 4JU 15 4JU H9 H9 H 0 1 N N N 18.730 56.540 -0.424 -1.215 2.144 0.205 H9 4JU 16 4JU H10 H10 H 0 1 N N N 19.016 55.296 0.840 -0.817 1.256 -1.286 H10 4JU 17 4JU H11 H11 H 0 1 N N N 20.561 55.653 -1.782 -1.354 0.001 1.444 H11 4JU 18 4JU H12 H12 H 0 1 N N N 21.253 57.151 0.122 -3.404 -0.864 0.349 H12 4JU 19 4JU H13 H13 H 0 1 N N N 21.340 55.721 1.206 -3.386 0.916 0.356 H13 4JU 20 4JU H14 H14 H 0 1 N N N 22.482 55.875 -0.172 -2.987 0.028 -1.134 H14 4JU 21 4JU H15 H15 H 0 1 N N N 20.761 53.544 0.459 -0.842 -1.242 -1.296 H15 4JU 22 4JU H16 H16 H 0 1 N N N 21.859 53.683 -0.955 -1.258 -2.134 0.187 H16 4JU 23 # 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 4JU N1 C5 SING N N 1 4JU C6 C5 SING N N 2 4JU C6 C7 SING N N 3 4JU C4 C5 SING N N 4 4JU C4 C3 SING N N 5 4JU C2 C7 SING N N 6 4JU C2 C3 SING N N 7 4JU C2 C1 SING N N 8 4JU N1 H1 SING N N 9 4JU N1 H2 SING N N 10 4JU C5 H4 SING N N 11 4JU C6 H5 SING N N 12 4JU C6 H6 SING N N 13 4JU C4 H7 SING N N 14 4JU C4 H8 SING N N 15 4JU C3 H9 SING N N 16 4JU C3 H10 SING N N 17 4JU C2 H11 SING N N 18 4JU C1 H12 SING N N 19 4JU C1 H13 SING N N 20 4JU C1 H14 SING N N 21 4JU C7 H15 SING N N 22 4JU C7 H16 SING N N 23 # 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 4JU SMILES ACDLabs 12.01 "NC1CCC(CC1)C" 4JU InChI InChI 1.03 "InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-" 4JU InChIKey InChI 1.03 KSMVBYPXNKCPAJ-LJGSYFOKSA-N 4JU SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC[C@@H](N)CC1" 4JU SMILES CACTVS 3.385 "C[CH]1CC[CH](N)CC1" 4JU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)N" 4JU SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCC(CC1)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 4JU "SYSTEMATIC NAME" ACDLabs 12.01 trans-4-methylcyclohexanamine 4JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-methylcyclohexan-1-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JU "Create component" 2015-03-24 RCSB 4JU "Initial release" 2015-09-09 RCSB #