data_OCT # _chem_comp.id OCT _chem_comp.name N-OCTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 114.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1APM _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 OCT C1 C1 C 0 1 N N N -1.335 -8.264 -9.894 -0.277 0.000 4.385 C1 OCT 1 OCT C2 C2 C 0 1 N N N -2.610 -8.301 -9.016 0.558 0.000 3.104 C2 OCT 2 OCT C3 C3 C 0 1 N N N -3.735 -9.205 -9.576 -0.371 0.000 1.889 C3 OCT 3 OCT C4 C4 C 0 1 N N N -5.154 -8.885 -9.028 0.464 0.000 0.607 C4 OCT 4 OCT C5 C5 C 0 1 N N N -6.170 -10.059 -9.126 -0.464 0.000 -0.607 C5 OCT 5 OCT C6 C6 C 0 1 N N N -7.572 -9.690 -9.682 0.371 0.000 -1.889 C6 OCT 6 OCT C7 C7 C 0 1 N N N -8.756 -10.139 -8.774 -0.558 0.000 -3.104 C7 OCT 7 OCT C8 C8 C 0 1 N N N -10.122 -9.522 -9.172 0.277 0.000 -4.385 C8 OCT 8 OCT H11 1H1 H 0 1 N N N -0.524 -7.612 -9.490 -0.906 -0.890 4.409 H11 OCT 9 OCT H12 2H1 H 0 1 N N N -0.954 -9.296 -10.074 0.385 0.000 5.251 H12 OCT 10 OCT H13 3H1 H 0 1 N N N -1.588 -7.971 -10.939 -0.906 0.890 4.409 H13 OCT 11 OCT H21 1H2 H 0 1 N N N -2.356 -8.594 -7.970 1.187 0.890 3.080 H21 OCT 12 OCT H22 2H2 H 0 1 N N N -2.990 -7.268 -8.835 1.187 -0.890 3.080 H22 OCT 13 OCT H31 1H3 H 0 1 N N N -3.734 -9.178 -10.690 -0.999 -0.890 1.912 H31 OCT 14 OCT H32 2H3 H 0 1 N N N -3.488 -10.279 -9.409 -0.999 0.890 1.912 H32 OCT 15 OCT H41 1H4 H 0 1 N N N -5.088 -8.516 -7.977 1.093 0.890 0.583 H41 OCT 16 OCT H42 2H4 H 0 1 N N N -5.564 -7.975 -9.525 1.093 -0.890 0.583 H42 OCT 17 OCT H51 1H5 H 0 1 N N N -5.731 -10.893 -9.722 -1.093 -0.890 -0.583 H51 OCT 18 OCT H52 2H5 H 0 1 N N N -6.273 -10.557 -8.133 -1.093 0.890 -0.583 H52 OCT 19 OCT H61 1H6 H 0 1 N N N -7.633 -8.596 -9.891 0.999 0.890 -1.912 H61 OCT 20 OCT H62 2H6 H 0 1 N N N -7.699 -10.088 -10.715 0.999 -0.890 -1.912 H62 OCT 21 OCT H71 1H7 H 0 1 N N N -8.823 -11.251 -8.739 -1.187 -0.890 -3.080 H71 OCT 22 OCT H72 2H7 H 0 1 N N N -8.529 -9.930 -7.702 -1.187 0.890 -3.080 H72 OCT 23 OCT H81 1H8 H 0 1 N N N -10.969 -9.843 -8.522 -0.385 0.000 -5.251 H81 OCT 24 OCT H82 2H8 H 0 1 N N N -10.054 -8.409 -9.206 0.906 0.890 -4.409 H82 OCT 25 OCT H83 3H8 H 0 1 N N N -10.348 -9.730 -10.243 0.906 -0.890 -4.409 H83 OCT 26 # # 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 OCT C1 C2 SING N N 1 OCT C1 H11 SING N N 2 OCT C1 H12 SING N N 3 OCT C1 H13 SING N N 4 OCT C2 C3 SING N N 5 OCT C2 H21 SING N N 6 OCT C2 H22 SING N N 7 OCT C3 C4 SING N N 8 OCT C3 H31 SING N N 9 OCT C3 H32 SING N N 10 OCT C4 C5 SING N N 11 OCT C4 H41 SING N N 12 OCT C4 H42 SING N N 13 OCT C5 C6 SING N N 14 OCT C5 H51 SING N N 15 OCT C5 H52 SING N N 16 OCT C6 C7 SING N N 17 OCT C6 H61 SING N N 18 OCT C6 H62 SING N N 19 OCT C7 C8 SING N N 20 OCT C7 H71 SING N N 21 OCT C7 H72 SING N N 22 OCT C8 H81 SING N N 23 OCT C8 H82 SING N N 24 OCT C8 H83 SING N N 25 # # 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 OCT SMILES ACDLabs 10.04 CCCCCCCC OCT SMILES_CANONICAL CACTVS 3.341 CCCCCCCC OCT SMILES CACTVS 3.341 CCCCCCCC OCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC OCT SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCC OCT InChI InChI 1.03 "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" OCT InChIKey InChI 1.03 TVMXDCGIABBOFY-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 OCT "SYSTEMATIC NAME" ACDLabs 10.04 octane OCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octane # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OCT "Create component" 1999-07-08 PDBJ OCT "Modify descriptor" 2011-06-04 RCSB ##