data_SR0 # _chem_comp.id SR0 _chem_comp.name "N~1~-(3-azaniumylpropyl)butane-1,4-diaminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H22 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "spermidine, fully protonated form" _chem_comp.pdbx_formal_charge 3 _chem_comp.pdbx_initial_date 2017-12-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 148.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SR0 _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 6BST _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 SR0 N1 N1 N 1 1 N N N 7.582 -8.988 15.210 5.543 0.275 -0.000 N1 SR0 1 SR0 C2 C1 C 0 1 N N N 7.091 -8.461 16.497 4.324 -0.544 0.000 C2 SR0 2 SR0 C3 C2 C 0 1 N N N 5.755 -9.044 16.927 3.096 0.369 -0.000 C3 SR0 3 SR0 C4 C3 C 0 1 N N N 5.517 -8.706 18.414 1.826 -0.484 0.000 C4 SR0 4 SR0 C5 C4 C 0 1 N N N 4.088 -9.072 18.877 0.598 0.429 -0.000 C5 SR0 5 SR0 N6 N2 N 1 1 N N N 3.929 -8.714 20.337 -0.621 -0.390 0.000 N6 SR0 6 SR0 C7 C5 C 0 1 N N N 2.903 -9.523 21.022 -1.800 0.487 -0.000 C7 SR0 7 SR0 C8 C6 C 0 1 N N N 2.106 -8.701 22.053 -3.070 -0.366 0.000 C8 SR0 8 SR0 C9 C7 C 0 1 N N N 0.810 -8.088 21.462 -4.298 0.547 -0.000 C9 SR0 9 SR0 N10 N3 N 1 1 N N N -0.093 -7.450 22.485 -5.517 -0.272 0.000 N10 SR0 10 SR0 H1 H1 H 0 1 N N N 8.460 -8.564 14.989 5.557 0.858 0.823 H1 SR0 11 SR0 H2 H2 H 0 1 N N N 7.698 -9.979 15.278 6.353 -0.327 0.000 H2 SR0 12 SR0 H3 H3 H 0 1 N N N 6.920 -8.779 14.490 5.557 0.857 -0.824 H3 SR0 13 SR0 H4 H4 H 0 1 N N N 7.836 -8.691 17.273 4.309 -1.174 -0.889 H4 SR0 14 SR0 H5 H5 H 0 1 N N N 6.981 -7.370 16.406 4.309 -1.173 0.891 H5 SR0 15 SR0 H6 H6 H 0 1 N N N 4.949 -8.610 16.316 3.111 0.998 0.890 H6 SR0 16 SR0 H7 H7 H 0 1 N N N 5.769 -10.136 16.794 3.111 0.998 -0.891 H7 SR0 17 SR0 H8 H8 H 0 1 N N N 6.241 -9.266 19.024 1.811 -1.114 -0.889 H8 SR0 18 SR0 H9 H9 H 0 1 N N N 5.671 -7.627 18.561 1.811 -1.113 0.891 H9 SR0 19 SR0 H10 H10 H 0 1 N N N 3.353 -8.512 18.279 0.614 1.059 0.889 H10 SR0 20 SR0 H11 H11 H 0 1 N N N 3.924 -10.151 18.743 0.614 1.058 -0.891 H11 SR0 21 SR0 H12 H12 H 0 1 N N N 4.806 -8.856 20.797 -0.635 -0.973 -0.823 H12 SR0 22 SR0 H13 H13 H 0 1 N N N 3.670 -7.750 20.402 -0.635 -0.972 0.824 H13 SR0 23 SR0 H14 H14 H 0 1 N N N 2.205 -9.921 20.270 -1.785 1.116 0.889 H14 SR0 24 SR0 H15 H15 H 0 1 N N N 3.398 -10.357 21.540 -1.785 1.115 -0.891 H15 SR0 25 SR0 H16 H16 H 0 1 N N N 1.833 -9.359 22.891 -3.085 -0.996 -0.890 H16 SR0 26 SR0 H17 H17 H 0 1 N N N 2.745 -7.884 22.421 -3.085 -0.995 0.891 H17 SR0 27 SR0 H18 H18 H 0 1 N N N 1.095 -7.321 20.727 -4.282 1.176 0.889 H18 SR0 28 SR0 H19 H19 H 0 1 N N N 0.249 -8.888 20.958 -4.282 1.175 -0.891 H19 SR0 29 SR0 H20 H20 H 0 1 N N N -0.903 -7.079 22.030 -6.327 0.330 -0.000 H20 SR0 30 SR0 H21 H21 H 0 1 N N N -0.372 -8.136 23.157 -5.531 -0.855 -0.823 H21 SR0 31 SR0 H22 H22 H 0 1 N N N 0.397 -6.711 22.947 -5.531 -0.854 0.824 H22 SR0 32 # # 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 SR0 N1 C2 SING N N 1 SR0 C2 C3 SING N N 2 SR0 C3 C4 SING N N 3 SR0 C4 C5 SING N N 4 SR0 C5 N6 SING N N 5 SR0 N6 C7 SING N N 6 SR0 C7 C8 SING N N 7 SR0 C9 C8 SING N N 8 SR0 C9 N10 SING N N 9 SR0 N1 H1 SING N N 10 SR0 N1 H2 SING N N 11 SR0 N1 H3 SING N N 12 SR0 C2 H4 SING N N 13 SR0 C2 H5 SING N N 14 SR0 C3 H6 SING N N 15 SR0 C3 H7 SING N N 16 SR0 C4 H8 SING N N 17 SR0 C4 H9 SING N N 18 SR0 C5 H10 SING N N 19 SR0 C5 H11 SING N N 20 SR0 N6 H12 SING N N 21 SR0 N6 H13 SING N N 22 SR0 C7 H14 SING N N 23 SR0 C7 H15 SING N N 24 SR0 C8 H16 SING N N 25 SR0 C8 H17 SING N N 26 SR0 C9 H18 SING N N 27 SR0 C9 H19 SING N N 28 SR0 N10 H20 SING N N 29 SR0 N10 H21 SING N N 30 SR0 N10 H22 SING N N 31 # # 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 SR0 SMILES ACDLabs 12.01 "[NH3+]CCCC[NH2+]CCC[NH3+]" SR0 InChI InChI 1.03 "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3" SR0 InChIKey InChI 1.03 ATHGHQPFGPMSJY-UHFFFAOYSA-Q SR0 SMILES_CANONICAL CACTVS 3.385 "[NH3+]CCCC[NH2+]CCC[NH3+]" SR0 SMILES CACTVS 3.385 "[NH3+]CCCC[NH2+]CCC[NH3+]" SR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC[NH2+]CCC[NH3+])C[NH3+]" SR0 SMILES "OpenEye OEToolkits" 2.0.6 "C(CC[NH2+]CCC[NH3+])C[NH3+]" # # 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 SR0 "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(3-azaniumylpropyl)butane-1,4-diaminium" SR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azaniumylbutyl(3-azaniumylpropyl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SR0 "Create component" 2017-12-11 RCSB SR0 "Initial release" 2017-12-20 RCSB SR0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SR0 _pdbx_chem_comp_synonyms.name "spermidine, fully protonated form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##