data_AG3 # _chem_comp.id AG3 _chem_comp.name "1-{4-[(3-aminopropyl)amino]butyl}guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H21 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N1-aminopropylagmatine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-26 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 187.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 AG3 N N N 0 1 N N N 34.670 27.158 11.212 2.315 -0.799 -3.277 N AG3 1 AG3 CA CA C 0 1 N N N 34.337 27.256 12.642 1.387 -0.945 -2.165 CA AG3 2 AG3 CB CB C 0 1 N N N 35.539 27.696 13.483 1.938 -0.327 -0.886 CB AG3 3 AG3 CG CG C 0 1 N N N 36.375 26.489 13.938 0.958 -0.452 0.285 CG AG3 4 AG3 CD CD C 0 1 N N N 35.542 25.523 14.804 1.509 0.147 1.575 CD AG3 5 AG3 NE NE N 0 1 N N N 36.448 24.605 15.493 0.580 0.048 2.666 NE AG3 6 AG3 CZ CZ C 0 1 N N N 35.979 23.598 16.306 0.769 0.476 3.968 CZ AG3 7 AG3 NH1 NH1 N 0 1 N N N 34.692 23.418 16.489 1.975 1.063 4.258 NH1 AG3 8 AG3 NH2 NH2 N 0 1 N N N 36.879 22.778 16.929 -0.159 0.327 4.877 NH2 AG3 9 AG3 C7 C7 C 0 1 N N N 33.639 27.942 10.490 1.769 -1.385 -4.494 C7 AG3 10 AG3 C8 C8 C 0 1 N N N 32.287 27.195 10.425 2.710 -1.241 -5.688 C8 AG3 11 AG3 C9 C9 C 0 1 N N N 31.120 28.197 10.420 3.018 0.208 -6.059 C9 AG3 12 AG3 N10 N10 N 0 1 N N N 31.144 28.928 9.345 3.929 0.312 -7.166 N10 AG3 13 AG3 HN HN H 0 1 N N N 34.658 26.204 10.914 3.193 -1.265 -3.046 HN AG3 14 AG3 HA1 1HA H 0 1 N N N 33.532 27.996 12.765 1.177 -2.011 -2.031 HA1 AG3 15 AG3 HA2 2HA H 0 1 N N N 34.025 26.260 12.988 0.453 -0.449 -2.447 HA2 AG3 16 AG3 HB1 1HB H 0 1 N N N 36.173 28.359 12.877 2.152 0.732 -1.070 HB1 AG3 17 AG3 HB2 2HB H 0 1 N N N 35.166 28.218 14.377 2.887 -0.813 -0.631 HB2 AG3 18 AG3 HG1 1HG H 0 1 N N N 36.734 25.950 13.049 0.705 -1.507 0.448 HG1 AG3 19 AG3 HG2 2HG H 0 1 N N N 37.218 26.858 14.541 0.026 0.068 0.029 HG2 AG3 20 AG3 HD1 1HD H 0 1 N N N 34.962 26.095 15.543 1.721 1.212 1.432 HD1 AG3 21 AG3 HD2 2HD H 0 1 N N N 34.849 24.954 14.167 2.437 -0.347 1.878 HD2 AG3 22 AG3 HNE HNE H 0 1 N N N 37.435 24.712 15.370 -0.318 -0.388 2.452 HNE AG3 23 AG3 HH11 1HH1 H 0 0 N N N 34.531 22.647 17.105 2.700 1.184 3.560 HH11 AG3 24 AG3 HH12 2HH1 H 0 0 N N N 33.973 23.974 16.071 2.182 1.400 5.192 HH12 AG3 25 AG3 HNH2 HNH2 H 0 0 N N N 37.814 23.041 16.692 -0.969 -0.130 4.444 HNH2 AG3 26 AG3 H71 1H7 H 0 1 N N N 33.990 28.125 9.464 1.592 -2.445 -4.284 H71 AG3 27 AG3 H72 2H7 H 0 1 N N N 33.483 28.885 11.034 0.801 -0.912 -4.687 H72 AG3 28 AG3 H81 1H8 H 0 1 N N N 32.195 26.538 11.303 3.654 -1.754 -5.469 H81 AG3 29 AG3 H82 2H8 H 0 1 N N N 32.251 26.601 9.500 2.260 -1.748 -6.550 H82 AG3 30 AG3 H91 1H9 H 0 1 N N N 31.205 28.851 11.300 2.108 0.757 -6.321 H91 AG3 31 AG3 H92 2H9 H 0 1 N N N 30.173 27.637 10.446 3.488 0.718 -5.212 H92 AG3 32 AG3 H101 1H10 H 0 0 N N N 31.150 29.895 9.599 3.690 0.906 -7.945 H101 AG3 33 AG3 H102 2H10 H 0 0 N N N 31.967 28.717 8.817 4.683 -0.352 -7.247 H102 AG3 34 # # 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 AG3 N10 C9 SING N N 1 AG3 C9 C8 SING N N 2 AG3 C8 C7 SING N N 3 AG3 C7 N SING N N 4 AG3 N CA SING N N 5 AG3 CA CB SING N N 6 AG3 CB CG SING N N 7 AG3 CG CD SING N N 8 AG3 CD NE SING N N 9 AG3 NE CZ SING N N 10 AG3 CZ NH1 SING N N 11 AG3 CZ NH2 DOUB N N 12 AG3 N HN SING N N 13 AG3 CA HA1 SING N N 14 AG3 CA HA2 SING N N 15 AG3 CB HB1 SING N N 16 AG3 CB HB2 SING N N 17 AG3 CG HG1 SING N N 18 AG3 CG HG2 SING N N 19 AG3 CD HD1 SING N N 20 AG3 CD HD2 SING N N 21 AG3 NE HNE SING N N 22 AG3 NH1 HH11 SING N N 23 AG3 NH1 HH12 SING N N 24 AG3 NH2 HNH2 SING N N 25 AG3 C7 H71 SING N N 26 AG3 C7 H72 SING N N 27 AG3 C8 H81 SING N N 28 AG3 C8 H82 SING N N 29 AG3 C9 H91 SING N N 30 AG3 C9 H92 SING N N 31 AG3 N10 H101 SING N N 32 AG3 N10 H102 SING N N 33 # # 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 AG3 SMILES ACDLabs 10.04 "[N@H]=C(N)NCCCCNCCCN" AG3 SMILES_CANONICAL CACTVS 3.341 "NCCCNCCCCNC(N)=N" AG3 SMILES CACTVS 3.341 "NCCCNCCCCNC(N)=N" AG3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCCCNCCCN" AG3 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCCNCCCN" AG3 InChI InChI 1.03 "InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)" AG3 InChIKey InChI 1.03 XYCUJKFFVBCJEF-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 AG3 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{4-[(3-aminopropyl)amino]butyl}guanidine" AG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[4-(3-aminopropylamino)butyl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG3 "Create component" 2007-06-26 RCSB AG3 "Modify descriptor" 2011-06-04 RCSB AG3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AG3 _pdbx_chem_comp_synonyms.name N1-aminopropylagmatine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##