data_N8C # _chem_comp.id N8C _chem_comp.name 1-nitrooctane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 159.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N8C _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 3D9E _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 N8C O1 O1 O 0 1 N N N 20.372 -20.124 -17.189 4.000 -1.231 -0.320 O1 N8C 1 N8C N1 N1 N 1 1 N N N 20.201 -19.842 -18.365 3.898 -0.062 0.007 N1 N8C 2 N8C O2 O2 O -1 1 N N N 21.021 -19.128 -18.917 4.820 0.494 0.576 O2 N8C 3 N8C C1 C1 C 0 1 N N N 19.033 -20.361 -19.066 2.669 0.677 -0.291 C1 N8C 4 N8C C2 C2 C 0 1 N N N 19.066 -19.930 -20.528 1.456 -0.184 0.069 C2 N8C 5 N8C C3 C3 C 0 1 N N N 17.865 -20.431 -21.332 0.172 0.587 -0.242 C3 N8C 6 N8C C4 C4 C 0 1 N N N 17.282 -21.748 -20.822 -1.040 -0.274 0.118 C4 N8C 7 N8C C5 C5 C 0 1 N N N 17.878 -22.987 -21.495 -2.324 0.498 -0.193 C5 N8C 8 N8C C6 C6 C 0 1 N N N 17.348 -24.262 -20.836 -3.536 -0.363 0.167 C6 N8C 9 N8C C7 C7 C 0 1 N N N 17.193 -25.453 -21.789 -4.820 0.408 -0.144 C7 N8C 10 N8C C8 C8 C 0 1 N N N 16.120 -26.417 -21.302 -6.033 -0.453 0.216 C8 N8C 11 N8C H1 H1 H 0 1 N N N 19.035 -21.460 -19.011 2.647 1.597 0.294 H1 N8C 12 N8C H1A H1A H 0 1 N N N 18.123 -19.964 -18.593 2.639 0.920 -1.353 H1A N8C 13 N8C H2 H2 H 0 1 N N N 19.069 -18.831 -20.563 1.478 -1.104 -0.515 H2 N8C 14 N8C H2A H2A H 0 1 N N N 19.969 -20.367 -20.979 1.486 -0.428 1.131 H2A N8C 15 N8C H3 H3 H 0 1 N N N 17.076 -19.666 -21.277 0.151 1.507 0.343 H3 N8C 16 N8C H3A H3A H 0 1 N N N 18.219 -20.612 -22.358 0.143 0.831 -1.304 H3A N8C 17 N8C H4 H4 H 0 1 N N N 17.484 -21.815 -19.743 -1.018 -1.194 -0.467 H4 N8C 18 N8C H4A H4A H 0 1 N N N 16.207 -21.738 -21.056 -1.010 -0.517 1.180 H4A N8C 19 N8C H5 H5 H 0 1 N N N 17.599 -22.989 -22.559 -2.346 1.418 0.392 H5 N8C 20 N8C H5A H5A H 0 1 N N N 18.972 -22.959 -21.388 -2.354 0.741 -1.255 H5A N8C 21 N8C H6 H6 H 0 1 N N N 18.057 -24.553 -20.046 -3.515 -1.283 -0.418 H6 N8C 22 N8C H6A H6A H 0 1 N N N 16.342 -24.027 -20.458 -3.507 -0.607 1.229 H6A N8C 23 N8C H7 H7 H 0 1 N N N 16.909 -25.078 -22.783 -4.842 1.328 0.441 H7 N8C 24 N8C H7A H7A H 0 1 N N N 18.151 -25.992 -21.831 -4.850 0.652 -1.206 H7A N8C 25 N8C H8 H8 H 0 1 N N N 16.290 -26.650 -20.240 -6.011 -1.373 -0.369 H8 N8C 26 N8C H8A H8A H 0 1 N N N 15.129 -25.954 -21.422 -6.003 -0.696 1.278 H8A N8C 27 N8C H8B H8B H 0 1 N N N 16.166 -27.344 -21.892 -6.948 0.097 -0.006 H8B N8C 28 # 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 N8C O1 N1 DOUB N N 1 N8C N1 O2 SING N N 2 N8C N1 C1 SING N N 3 N8C C1 C2 SING N N 4 N8C C2 C3 SING N N 5 N8C C3 C4 SING N N 6 N8C C4 C5 SING N N 7 N8C C5 C6 SING N N 8 N8C C6 C7 SING N N 9 N8C C7 C8 SING N N 10 N8C C1 H1 SING N N 11 N8C C1 H1A SING N N 12 N8C C2 H2 SING N N 13 N8C C2 H2A SING N N 14 N8C C3 H3 SING N N 15 N8C C3 H3A SING N N 16 N8C C4 H4 SING N N 17 N8C C4 H4A SING N N 18 N8C C5 H5 SING N N 19 N8C C5 H5A SING N N 20 N8C C6 H6 SING N N 21 N8C C6 H6A SING N N 22 N8C C7 H7 SING N N 23 N8C C7 H7A SING N N 24 N8C C8 H8 SING N N 25 N8C C8 H8A SING N N 26 N8C C8 H8B SING N N 27 # 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 N8C SMILES ACDLabs 10.04 "[O-][N+](=O)CCCCCCCC" N8C SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC[N+]([O-])=O" N8C SMILES CACTVS 3.341 "CCCCCCCC[N+]([O-])=O" N8C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC[N+](=O)[O-]" N8C SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC[N+](=O)[O-]" N8C InChI InChI 1.03 "InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3" N8C InChIKey InChI 1.03 KLGHUFNKRIWCDQ-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 N8C "SYSTEMATIC NAME" ACDLabs 10.04 1-nitrooctane N8C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-nitrooctane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N8C "Create component" 2008-06-03 PDBJ N8C "Modify descriptor" 2011-06-04 RCSB #