data_NSD # _chem_comp.id NSD _chem_comp.name "N-(3-aminopropyl)propane-1,3-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-28 _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 131.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSD _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 3N29 _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 NSD C1 C1 C 0 1 N N N 60.263 40.862 18.005 -3.709 -0.467 0.010 C1 NSD 1 NSD N1 N1 N 0 1 N N N 60.401 42.047 18.801 -4.897 0.396 -0.020 N1 NSD 2 NSD C2 C2 C 0 1 N N N 58.922 40.741 17.364 -2.448 0.399 -0.020 C2 NSD 3 NSD N2 N2 N 0 1 N N N 59.033 38.842 15.918 -0.000 0.331 -0.017 N2 NSD 4 NSD C3 C3 C 0 1 N N N 58.574 39.345 16.988 -1.211 -0.501 0.011 C3 NSD 5 NSD N3 N3 N 0 1 N N N 62.230 39.367 12.967 4.897 0.396 -0.020 N3 NSD 6 NSD C4 C4 C 0 1 N N N 59.779 39.419 15.072 1.211 -0.501 0.011 C4 NSD 7 NSD C5 C5 C 0 1 N N N 60.195 38.576 13.899 2.448 0.399 -0.020 C5 NSD 8 NSD C6 C6 C 0 1 N N N 60.813 39.412 12.807 3.709 -0.467 0.010 C6 NSD 9 NSD H1 H1 H 0 1 N N N 61.024 40.889 17.211 -3.717 -1.066 0.921 H1 NSD 10 NSD H1A H1A H 0 1 N N N 60.414 39.989 18.657 -3.717 -1.127 -0.858 H1A NSD 11 NSD HN1 HN1 H 0 1 N N N 61.316 42.074 19.204 -5.743 -0.153 -0.001 HN1 NSD 12 NSD HN1A HN1A H 0 0 N N N 60.267 42.853 18.225 -4.880 1.061 0.739 HN1A NSD 13 NSD H2 H2 H 0 1 N N N 58.166 41.104 18.076 -2.440 0.997 -0.931 H2 NSD 14 NSD H2A H2A H 0 1 N N N 58.921 41.354 16.450 -2.440 1.058 0.848 H2A NSD 15 NSD H7 H7 H 0 1 N N N 59.575 38.061 16.228 -0.000 0.942 -0.820 H7 NSD 16 NSD H3 H3 H 0 1 N N N 57.479 39.320 16.891 -1.219 -1.099 0.922 H3 NSD 17 NSD H3A H3A H 0 1 N N N 58.942 38.708 17.806 -1.219 -1.160 -0.857 H3A NSD 18 NSD HN3 HN3 H 0 1 N N N 62.664 39.916 12.252 4.880 1.061 0.739 HN3 NSD 19 NSD HN3A HN3A H 0 0 N N N 62.476 39.734 13.864 5.743 -0.153 -0.001 HN3A NSD 20 NSD H5 H5 H 0 1 N N N 60.934 37.836 14.239 2.440 0.997 -0.931 H5 NSD 21 NSD H5A H5A H 0 1 N N N 59.307 38.067 13.496 2.440 1.058 0.848 H5A NSD 22 NSD H6 H6 H 0 1 N N N 60.459 40.451 12.883 3.717 -1.127 -0.858 H6 NSD 23 NSD H6A H6A H 0 1 N N N 60.533 39.010 11.822 3.717 -1.066 0.921 H6A NSD 24 NSD H4 H4 H 0 1 N N N 59.226 40.285 14.679 1.219 -1.099 0.922 H4 NSD 25 NSD H17 H17 H 0 1 N N N 60.694 39.733 15.596 1.219 -1.160 -0.857 H17 NSD 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 NSD C1 N1 SING N N 1 NSD C2 C1 SING N N 2 NSD N2 C3 SING N N 3 NSD C3 C2 SING N N 4 NSD C4 N2 SING N N 5 NSD C5 C4 SING N N 6 NSD C6 N3 SING N N 7 NSD C6 C5 SING N N 8 NSD C1 H1 SING N N 9 NSD C1 H1A SING N N 10 NSD N1 HN1 SING N N 11 NSD N1 HN1A SING N N 12 NSD C2 H2 SING N N 13 NSD C2 H2A SING N N 14 NSD N2 H7 SING N N 15 NSD C3 H3 SING N N 16 NSD C3 H3A SING N N 17 NSD N3 HN3 SING N N 18 NSD N3 HN3A SING N N 19 NSD C5 H5 SING N N 20 NSD C5 H5A SING N N 21 NSD C6 H6 SING N N 22 NSD C6 H6A SING N N 23 NSD C4 H4 SING N N 24 NSD C4 H17 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 NSD SMILES ACDLabs 12.01 NCCCNCCCN NSD SMILES_CANONICAL CACTVS 3.370 NCCCNCCCN NSD SMILES CACTVS 3.370 NCCCNCCCN NSD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CN)CNCCCN" NSD SMILES "OpenEye OEToolkits" 1.7.0 "C(CN)CNCCCN" NSD InChI InChI 1.03 InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 NSD InChIKey InChI 1.03 OTBHHUPVCYLGQO-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 NSD "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminopropyl)propane-1,3-diamine" NSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N'-(3-azanylpropyl)propane-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 NSD "Create component" 2010-05-28 RCSB NSD "Modify descriptor" 2011-06-04 RCSB #