data_P24 # _chem_comp.id P24 _chem_comp.name "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "C6 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PA(24)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 P24 _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 292D _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 P24 N1 N1 N 0 1 N Y N 6.752 21.973 -2.600 -0.412 0.034 -4.851 N1 P24 1 P24 C2 C2 C 0 1 N N N 8.322 22.195 -2.984 0.472 -0.002 -3.679 C2 P24 2 P24 C3 C3 C 0 1 N N N 9.107 23.274 -2.232 -0.370 0.019 -2.402 C3 P24 3 P24 N4 N4 N 0 1 N N N 9.858 22.819 -0.856 0.514 -0.017 -1.230 N4 P24 4 P24 C5 C5 C 0 1 N N N 11.440 22.835 -1.011 -0.353 0.005 -0.045 C5 P24 5 P24 C6 C6 C 0 1 N N N 12.212 21.804 0.043 0.508 -0.031 1.218 C6 P24 6 P24 C7 C7 C 0 1 N N N 13.712 21.668 -0.770 -0.395 -0.006 2.452 C7 P24 7 P24 C8 C8 C 0 1 N N N 14.537 20.679 0.241 0.465 -0.043 3.716 C8 P24 8 P24 N9 N9 N 0 1 N N N 13.550 19.441 0.326 -0.402 -0.020 4.901 N9 P24 9 P24 HN11 1HN1 H 0 0 N N N 6.229 21.254 -3.100 -0.928 -0.832 -4.852 HN11 P24 10 P24 HN12 2HN1 H 0 0 N N N 6.259 22.862 -2.684 0.183 0.018 -5.665 HN12 P24 11 P24 H21 1H2 H 0 1 N N N 8.860 21.222 -2.891 1.131 0.865 -3.694 H21 P24 12 P24 H22 2H2 H 0 1 N N N 8.405 22.381 -4.080 1.070 -0.913 -3.704 H22 P24 13 P24 H31 1H3 H 0 1 N N N 9.846 23.744 -2.921 -1.030 -0.848 -2.387 H31 P24 14 P24 H32 2H3 H 0 1 N N N 8.439 24.141 -2.022 -0.968 0.930 -2.377 H32 P24 15 P24 HN4 HN4 H 0 1 N N N 9.526 21.909 -0.535 1.030 0.849 -1.229 HN4 P24 16 P24 H51 1H5 H 0 1 N N N 11.737 22.621 -2.064 -1.013 -0.861 -0.061 H51 P24 17 P24 H52 2H5 H 0 1 N N N 11.837 23.872 -0.914 -0.951 0.917 -0.051 H52 P24 18 P24 H61 1H6 H 0 1 N N N 12.255 22.129 1.108 1.167 0.836 1.233 H61 P24 19 P24 H62 2H6 H 0 1 N N N 11.686 20.847 0.272 1.106 -0.942 1.223 H62 P24 20 P24 H71 1H7 H 0 1 N N N 13.651 21.324 -1.829 -1.055 -0.874 2.437 H71 P24 21 P24 H72 2H7 H 0 1 N N N 14.215 22.634 -1.007 -0.993 0.904 2.447 H72 P24 22 P24 H81 1H8 H 0 1 N N N 15.580 20.439 -0.069 1.125 0.823 3.731 H81 P24 23 P24 H82 2H8 H 0 1 N N N 14.827 21.128 1.219 1.063 -0.955 3.721 H82 P24 24 P24 HN91 1HN9 H 0 0 N N N 14.063 18.824 0.955 0.205 -0.045 5.706 HN91 P24 25 P24 HN92 2HN9 H 0 0 N N N 13.284 19.030 -0.569 -0.856 0.880 4.910 HN92 P24 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 P24 N1 C2 SING N N 1 P24 N1 HN11 SING N N 2 P24 N1 HN12 SING N N 3 P24 C2 C3 SING N N 4 P24 C2 H21 SING N N 5 P24 C2 H22 SING N N 6 P24 C3 N4 SING N N 7 P24 C3 H31 SING N N 8 P24 C3 H32 SING N N 9 P24 N4 C5 SING N N 10 P24 N4 HN4 SING N N 11 P24 C5 C6 SING N N 12 P24 C5 H51 SING N N 13 P24 C5 H52 SING N N 14 P24 C6 C7 SING N N 15 P24 C6 H61 SING N N 16 P24 C6 H62 SING N N 17 P24 C7 C8 SING N N 18 P24 C7 H71 SING N N 19 P24 C7 H72 SING N N 20 P24 C8 N9 SING N N 21 P24 C8 H81 SING N N 22 P24 C8 H82 SING N N 23 P24 N9 HN91 SING N N 24 P24 N9 HN92 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 P24 SMILES ACDLabs 10.04 NCCCCNCCN P24 SMILES_CANONICAL CACTVS 3.341 NCCCCNCCN P24 SMILES CACTVS 3.341 NCCCCNCCN P24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNCCN)CN" P24 SMILES "OpenEye OEToolkits" 1.5.0 "C(CCNCCN)CN" P24 InChI InChI 1.03 "InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" P24 InChIKey InChI 1.03 VRPPEXGZBZBARW-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 P24 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-aminoethyl)butane-1,4-diamine" P24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-aminoethyl)butane-1,4-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 P24 "Create component" 1999-07-08 RCSB P24 "Modify descriptor" 2011-06-04 RCSB P24 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P24 _pdbx_chem_comp_synonyms.name "PA(24)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##