data_SZ1 # _chem_comp.id SZ1 _chem_comp.name cycloheptanamine _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 2011-01-24 _chem_comp.pdbx_modified_date 2011-08-19 _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 SZ1 _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 3ATK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SZ1 N N N 0 1 N N N -1.622 -12.907 17.758 2.566 0.086 0.184 N SZ1 1 SZ1 C1 C1 C 0 1 N N N -1.404 -14.048 16.880 1.099 0.034 0.254 C1 SZ1 2 SZ1 C2 C2 C 0 1 N N N -1.484 -13.593 15.422 0.603 -1.322 -0.287 C2 SZ1 3 SZ1 C3 C3 C 0 1 N N N -0.582 -14.413 14.503 -0.747 -1.636 0.159 C3 SZ1 4 SZ1 C4 C4 C 0 1 N N N -1.184 -15.765 14.145 -1.784 -0.608 -0.337 C4 SZ1 5 SZ1 C5 C5 C 0 1 N N N -1.459 -16.598 15.393 -1.721 0.603 0.554 C5 SZ1 6 SZ1 C6 C6 C 0 1 N N N -2.713 -16.148 16.127 -0.792 1.698 -0.005 C6 SZ1 7 SZ1 C7 C7 C 0 1 N N N -2.424 -15.135 17.234 0.513 1.130 -0.594 C7 SZ1 8 SZ1 HN HN H 0 1 N N N -1.570 -13.205 18.711 2.914 0.967 0.533 HN SZ1 9 SZ1 HNA HNA H 0 1 N N N -0.921 -12.215 17.586 2.979 -0.688 0.680 HNA SZ1 10 SZ1 H1 H1 H 0 1 N N N -0.401 -14.478 17.018 0.778 0.156 1.288 H1 SZ1 11 SZ1 H2 H2 H 0 1 N N N -2.523 -13.703 15.079 0.617 -1.295 -1.376 H2 SZ1 12 SZ1 H2A H2A H 0 1 N N N -1.171 -12.540 15.368 1.278 -2.107 0.054 H2A SZ1 13 SZ1 H3 H3 H 0 1 N N N -0.424 -13.846 13.574 -1.021 -2.623 -0.214 H3 SZ1 14 SZ1 H3A H3A H 0 1 N N N 0.375 -14.584 15.017 -0.763 -1.656 1.249 H3A SZ1 15 SZ1 H4 H4 H 0 1 N N N -2.131 -15.602 13.611 -1.553 -0.321 -1.363 H4 SZ1 16 SZ1 H4A H4A H 0 1 N N N -0.477 -16.310 13.502 -2.782 -1.044 -0.292 H4A SZ1 17 SZ1 H5 H5 H 0 1 N N N -1.590 -17.647 15.090 -2.725 1.013 0.662 H5 SZ1 18 SZ1 H5A H5A H 0 1 N N N -0.601 -16.499 16.075 -1.358 0.300 1.536 H5A SZ1 19 SZ1 H6 H6 H 0 1 N N N -3.391 -15.680 15.398 -1.322 2.244 -0.785 H6 SZ1 20 SZ1 H6A H6A H 0 1 N N N -3.184 -17.032 16.581 -0.543 2.391 0.799 H6A SZ1 21 SZ1 H7 H7 H 0 1 N N N -2.030 -15.691 18.098 1.241 1.937 -0.680 H7 SZ1 22 SZ1 H7A H7A H 0 1 N N N -3.371 -14.633 17.480 0.308 0.735 -1.589 H7A SZ1 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 SZ1 N C1 SING N N 1 SZ1 C1 C2 SING N N 2 SZ1 C1 C7 SING N N 3 SZ1 C2 C3 SING N N 4 SZ1 C3 C4 SING N N 5 SZ1 C4 C5 SING N N 6 SZ1 C5 C6 SING N N 7 SZ1 C6 C7 SING N N 8 SZ1 N HN SING N N 9 SZ1 N HNA SING N N 10 SZ1 C1 H1 SING N N 11 SZ1 C2 H2 SING N N 12 SZ1 C2 H2A SING N N 13 SZ1 C3 H3 SING N N 14 SZ1 C3 H3A SING N N 15 SZ1 C4 H4 SING N N 16 SZ1 C4 H4A SING N N 17 SZ1 C5 H5 SING N N 18 SZ1 C5 H5A SING N N 19 SZ1 C6 H6 SING N N 20 SZ1 C6 H6A SING N N 21 SZ1 C7 H7 SING N N 22 SZ1 C7 H7A 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 SZ1 SMILES ACDLabs 12.01 NC1CCCCCC1 SZ1 SMILES_CANONICAL CACTVS 3.370 NC1CCCCCC1 SZ1 SMILES CACTVS 3.370 NC1CCCCCC1 SZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCCC(CC1)N" SZ1 SMILES "OpenEye OEToolkits" 1.7.0 "C1CCCC(CC1)N" SZ1 InChI InChI 1.03 InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2 SZ1 InChIKey InChI 1.03 VXVVUHQULXCUPF-UHFFFAOYSA-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 SZ1 "SYSTEMATIC NAME" ACDLabs 12.01 cycloheptanamine SZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 cycloheptanamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZ1 "Create component" 2011-01-24 PDBJ SZ1 "Modify descriptor" 2011-06-04 RCSB #