data_N3D # _chem_comp.id N3D _chem_comp.name N-methylpropane-1,3-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-15 _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 88.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N3D _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 ? _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 N3D N1 N1 N 0 1 N N N 3.495 21.717 0.542 3.067 -0.232 -0.026 N1 N3D 1 N3D C2 C2 C 0 1 N N N 2.430 20.644 0.414 1.818 0.542 -0.025 C2 N3D 2 N3D C3 C3 C 0 1 N N N 2.994 19.378 0.942 0.625 -0.415 0.000 C3 N3D 3 N3D C4 C4 C 0 1 N N N 2.037 18.216 0.811 -0.675 0.391 0.001 C4 N3D 4 N3D N5 N5 N 0 1 N N N 2.302 17.211 1.916 -1.821 -0.527 0.025 N5 N3D 5 N3D C6 C6 C 0 1 N N N 1.441 15.996 1.688 -3.090 0.213 0.026 C6 N3D 6 N3D HN1 HN1 H 0 1 N N N 3.729 21.841 1.506 3.871 0.378 -0.042 HN1 N3D 7 N3D HN1A HN1A H 0 0 N N N 4.310 21.439 0.034 3.104 -0.858 0.765 HN1A N3D 8 N3D H2 H2 H 0 1 N N N 1.538 20.928 0.991 1.789 1.183 0.856 H2 N3D 9 N3D H2A H2A H 0 1 N N N 2.134 20.522 -0.638 1.772 1.157 -0.924 H2A N3D 10 N3D H3 H3 H 0 1 N N N 3.907 19.142 0.377 0.655 -1.056 -0.881 H3 N3D 11 N3D H3A H3A H 0 1 N N N 3.199 19.524 2.013 0.671 -1.030 0.899 H3A N3D 12 N3D H4 H4 H 0 1 N N N 1.003 18.583 0.890 -0.705 1.033 0.882 H4 N3D 13 N3D H4A H4A H 0 1 N N N 2.182 17.732 -0.166 -0.722 1.007 -0.898 H4A N3D 14 N3D HN5 HN5 H 0 1 N N N 3.266 16.947 1.906 -1.782 -1.175 -0.748 HN5 N3D 15 N3D H6 H6 H 0 1 N N N 1.231 15.891 0.613 -3.922 -0.491 0.044 H6 N3D 16 N3D H6A H6A H 0 1 N N N 1.969 15.100 2.048 -3.136 0.853 0.907 H6A N3D 17 N3D H6B H6B H 0 1 N N N 0.494 16.110 2.237 -3.153 0.827 -0.872 H6B N3D 18 # 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 N3D N1 C2 SING N N 1 N3D C2 C3 SING N N 2 N3D C3 C4 SING N N 3 N3D C4 N5 SING N N 4 N3D N5 C6 SING N N 5 N3D N1 HN1 SING N N 6 N3D N1 HN1A SING N N 7 N3D C2 H2 SING N N 8 N3D C2 H2A SING N N 9 N3D C3 H3 SING N N 10 N3D C3 H3A SING N N 11 N3D C4 H4 SING N N 12 N3D C4 H4A SING N N 13 N3D N5 HN5 SING N N 14 N3D C6 H6 SING N N 15 N3D C6 H6A SING N N 16 N3D C6 H6B SING N N 17 # 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 N3D SMILES ACDLabs 10.04 NCCCNC N3D SMILES_CANONICAL CACTVS 3.341 CNCCCN N3D SMILES CACTVS 3.341 CNCCCN N3D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCCCN N3D SMILES "OpenEye OEToolkits" 1.5.0 CNCCCN N3D InChI InChI 1.03 InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3 N3D InChIKey InChI 1.03 QHJABUZHRJTCAR-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 N3D "SYSTEMATIC NAME" ACDLabs 10.04 N-methylpropane-1,3-diamine N3D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methylpropane-1,3-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N3D "Create component" 2008-12-15 RCSB N3D "Modify descriptor" 2011-06-04 RCSB #