data_N6C # _chem_comp.id N6C _chem_comp.name 1-nitrohexane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-30 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6C _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 3D9D _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 N6C O1 O1 O 0 1 N N N 20.422 -19.752 -16.943 2.833 -1.220 -0.259 O1 N6C 1 N6C N1 N1 N 1 1 N N N 20.214 -19.406 -18.105 2.719 -0.034 -0.010 N1 N6C 2 N6C O2 O2 O -1 1 N N N 21.068 -18.732 -18.676 3.640 0.570 0.512 O2 N6C 3 N6C C1 C1 C 0 1 N N N 18.949 -19.803 -18.734 1.477 0.669 -0.343 C1 N6C 4 N6C C2 C2 C 0 1 N N N 18.896 -19.482 -20.227 0.280 -0.181 0.087 C2 N6C 5 N6C C3 C3 C 0 1 N N N 17.672 -20.112 -20.902 -1.017 0.553 -0.261 C3 N6C 6 N6C C4 C4 C 0 1 N N N 17.350 -21.506 -20.364 -2.215 -0.297 0.168 C4 N6C 7 N6C C5 C5 C 0 1 N N N 17.828 -22.588 -21.302 -3.511 0.437 -0.179 C5 N6C 8 N6C C6 C6 C 0 1 N N N 17.426 -24.046 -21.133 -4.709 -0.413 0.250 C6 N6C 9 N6C H1 H1 H 0 1 N N N 18.828 -20.889 -18.610 1.450 1.625 0.180 H1 N6C 10 N6C H1A H1A H 0 1 N N N 18.144 -19.234 -18.245 1.434 0.841 -1.418 H1A N6C 11 N6C H2 H2 H 0 1 N N N 18.844 -18.390 -20.351 0.307 -1.137 -0.436 H2 N6C 12 N6C H2A H2A H 0 1 N N N 19.799 -19.896 -20.699 0.323 -0.353 1.162 H2A N6C 13 N6C H3 H3 H 0 1 N N N 16.803 -19.462 -20.721 -1.044 1.509 0.261 H3 N6C 14 N6C H3A H3A H 0 1 N N N 17.898 -20.213 -21.974 -1.060 0.725 -1.336 H3A N6C 15 N6C H4 H4 H 0 1 N N N 17.849 -21.634 -19.392 -2.187 -1.253 -0.354 H4 N6C 16 N6C H4A H4A H 0 1 N N N 16.258 -21.594 -20.264 -2.171 -0.469 1.244 H4A N6C 17 N6C H5 H5 H 0 1 N N N 17.459 -22.297 -22.296 -3.539 1.393 0.343 H5 N6C 18 N6C H5A H5A H 0 1 N N N 18.909 -22.616 -21.099 -3.555 0.609 -1.255 H5A N6C 19 N6C H6 H6 H 0 1 N N N 17.329 -24.517 -22.122 -4.682 -1.370 -0.272 H6 N6C 20 N6C H6A H6A H 0 1 N N N 18.195 -24.573 -20.550 -4.666 -0.585 1.325 H6A N6C 21 N6C H6B H6B H 0 1 N N N 16.463 -24.102 -20.605 -5.633 0.109 0.002 H6B N6C 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 N6C O1 N1 DOUB N N 1 N6C N1 O2 SING N N 2 N6C N1 C1 SING N N 3 N6C C1 C2 SING N N 4 N6C C2 C3 SING N N 5 N6C C3 C4 SING N N 6 N6C C4 C5 SING N N 7 N6C C5 C6 SING N N 8 N6C C1 H1 SING N N 9 N6C C1 H1A SING N N 10 N6C C2 H2 SING N N 11 N6C C2 H2A SING N N 12 N6C C3 H3 SING N N 13 N6C C3 H3A SING N N 14 N6C C4 H4 SING N N 15 N6C C4 H4A SING N N 16 N6C C5 H5 SING N N 17 N6C C5 H5A SING N N 18 N6C C6 H6 SING N N 19 N6C C6 H6A SING N N 20 N6C C6 H6B 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 N6C SMILES ACDLabs 10.04 "[O-][N+](=O)CCCCCC" N6C SMILES_CANONICAL CACTVS 3.341 "CCCCCC[N+]([O-])=O" N6C SMILES CACTVS 3.341 "CCCCCC[N+]([O-])=O" N6C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[N+](=O)[O-]" N6C SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC[N+](=O)[O-]" N6C InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3" N6C InChIKey InChI 1.03 FEYJIFXFOHFGCC-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 N6C "SYSTEMATIC NAME" ACDLabs 10.04 1-nitrohexane N6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-nitrohexane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6C "Create component" 2008-05-30 PDBJ N6C "Modify descriptor" 2011-06-04 RCSB #