data_U67 # _chem_comp.id U67 _chem_comp.name 4-methylpentan-1-amine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-27 _chem_comp.pdbx_modified_date 2020-08-28 _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 101.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U67 _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 6WO2 _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 U67 CAA C1 C 0 1 N N N 14.413 21.200 1.348 -1.789 1.421 -0.256 CAA U67 1 U67 CAN C2 C 0 1 N N N 14.577 19.700 1.552 -1.616 0.034 0.366 CAN U67 2 U67 CAB C3 C 0 1 N N N 14.464 19.318 3.061 -2.832 -0.831 0.029 CAB U67 3 U67 CAI C4 C 0 1 N N N 15.873 19.216 0.882 -0.353 -0.622 -0.193 CAI U67 4 U67 CAG C5 C 0 1 N N N 15.749 19.106 -0.663 0.875 0.176 0.250 CAG U67 5 U67 CAH C6 C 0 1 N N N 15.364 17.691 -1.224 2.139 -0.480 -0.310 CAH U67 6 U67 NAK N1 N 0 1 N N N 16.335 16.598 -0.878 3.318 0.286 0.116 NAK U67 7 U67 H1 H1 H 0 1 N N N 13.484 21.537 1.831 -1.878 1.326 -1.338 H1 U67 8 U67 H2 H2 H 0 1 N N N 15.269 21.726 1.795 -2.689 1.889 0.143 H2 U67 9 U67 H3 H3 H 0 1 N N N 14.368 21.421 0.271 -0.923 2.038 -0.015 H3 U67 10 U67 H4 H4 H 0 1 N N N 13.741 19.206 1.035 -1.528 0.130 1.448 H4 U67 11 U67 H5 H5 H 0 1 N N N 13.514 19.698 3.466 -2.921 -0.927 -1.053 H5 U67 12 U67 H6 H6 H 0 1 N N N 14.495 18.223 3.165 -2.710 -1.819 0.472 H6 U67 13 U67 H7 H7 H 0 1 N N N 15.303 19.763 3.616 -3.733 -0.363 0.428 H7 U67 14 U67 H8 H8 H 0 1 N N N 16.128 18.225 1.285 -0.277 -1.643 0.181 H8 U67 15 U67 H9 H9 H 0 1 N N N 16.678 19.927 1.120 -0.403 -0.637 -1.282 H9 U67 16 U67 H10 H10 H 0 1 N N N 16.718 19.389 -1.099 0.800 1.197 -0.124 H10 U67 17 U67 H11 H11 H 0 1 N N N 14.978 19.819 -0.990 0.925 0.191 1.339 H11 U67 18 U67 H12 H12 H 0 1 N N N 15.302 17.761 -2.320 2.215 -1.501 0.065 H12 U67 19 U67 H13 H13 H 0 1 N N N 14.379 17.417 -0.818 2.089 -0.495 -1.398 H13 U67 20 U67 H14 H14 H 0 1 N N N 16.019 15.734 -1.270 3.352 0.369 1.121 H14 U67 21 U67 H16 H16 H 0 1 N N N 17.236 16.823 -1.249 4.166 -0.128 -0.241 H16 U67 22 # # 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 U67 CAH NAK SING N N 1 U67 CAH CAG SING N N 2 U67 CAG CAI SING N N 3 U67 CAI CAN SING N N 4 U67 CAA CAN SING N N 5 U67 CAN CAB SING N N 6 U67 CAA H1 SING N N 7 U67 CAA H2 SING N N 8 U67 CAA H3 SING N N 9 U67 CAN H4 SING N N 10 U67 CAB H5 SING N N 11 U67 CAB H6 SING N N 12 U67 CAB H7 SING N N 13 U67 CAI H8 SING N N 14 U67 CAI H9 SING N N 15 U67 CAG H10 SING N N 16 U67 CAG H11 SING N N 17 U67 CAH H12 SING N N 18 U67 CAH H13 SING N N 19 U67 NAK H14 SING N N 20 U67 NAK H16 SING N N 21 # # 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 U67 SMILES ACDLabs 12.01 "CC(C)CCCN" U67 InChI InChI 1.03 "InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3" U67 InChIKey InChI 1.03 QVIAMKXOQGCYCV-UHFFFAOYSA-N U67 SMILES_CANONICAL CACTVS 3.385 "CC(C)CCCN" U67 SMILES CACTVS 3.385 "CC(C)CCCN" U67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CCCN" U67 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CCCN" # # 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 U67 "SYSTEMATIC NAME" ACDLabs 12.01 4-methylpentan-1-amine U67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-methylpentan-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 U67 "Create component" 2020-04-27 RCSB U67 "Initial release" 2020-09-02 RCSB ##