data_AG2 # _chem_comp.id AG2 _chem_comp.name AGMATINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4-AMINOBUTYL)GUANIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 130.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG2 _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 1MT1 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 AG2 N N N 0 1 N N N Y Y N 10.070 -3.691 -12.908 -0.347 -0.028 4.632 N AG2 1 AG2 CA CA C 0 1 N N N N N N 9.270 -3.965 -14.139 0.511 -0.014 3.440 CA AG2 2 AG2 CB CB C 0 1 N N N N N N 7.806 -3.582 -13.921 -0.359 -0.019 2.183 CB AG2 3 AG2 CG CG C 0 1 N N N N N N 6.944 -3.655 -15.173 0.535 -0.004 0.942 CG AG2 4 AG2 CD CD C 0 1 N N N N N N 5.507 -3.282 -14.868 -0.336 -0.009 -0.315 CD AG2 5 AG2 NE NE N 0 1 N N N N N N 5.410 -1.983 -14.208 0.520 0.004 -1.503 NE AG2 6 AG2 CZ CZ C 0 1 N N N N N N 5.076 -0.851 -14.820 -0.042 0.003 -2.757 CZ AG2 7 AG2 NH1 NH1 N 0 1 N N N N N N 4.800 -0.850 -16.119 -1.339 -0.010 -2.889 NH1 AG2 8 AG2 NH2 NH2 N 0 1 N Y N N N N 5.007 0.278 -14.128 0.761 0.016 -3.872 NH2 AG2 9 AG2 HN1 1HN H 0 1 N N N Y Y N 11.046 -3.946 -13.053 0.266 -0.024 5.432 HN1 AG2 10 AG2 HN2 2HN H 0 1 N Y N Y Y N 9.675 -4.152 -12.088 -0.842 0.850 4.642 HN2 AG2 11 AG2 HA1 1HA H 0 1 N N N N N N 9.701 -3.461 -15.035 1.131 0.882 3.450 HA1 AG2 12 AG2 HA2 2HA H 0 1 N N N N N N 9.376 -5.022 -14.476 1.150 -0.897 3.443 HA2 AG2 13 AG2 HB1 1HB H 0 1 N N N N N N 7.360 -4.198 -13.105 -0.979 -0.915 2.173 HB1 AG2 14 AG2 HB2 2HB H 0 1 N N N N N N 7.733 -2.570 -13.457 -0.998 0.864 2.180 HB2 AG2 15 AG2 HG1 1HG H 0 1 N N N N N N 7.363 -3.032 -15.997 1.154 0.892 0.951 HG1 AG2 16 AG2 HG2 2HG H 0 1 N N N N N N 7.013 -4.654 -15.662 1.174 -0.887 0.944 HG2 AG2 17 AG2 HD1 1HD H 0 1 N N N N N N 4.875 -3.318 -15.786 -0.955 -0.906 -0.324 HD1 AG2 18 AG2 HD2 2HD H 0 1 N N N N N N 4.999 -4.077 -14.274 -0.975 0.873 -0.317 HD2 AG2 19 AG2 HE1 1HE H 0 1 N N N N N N 6.304 -1.817 -13.745 1.485 0.014 -1.405 HE1 AG2 20 AG2 HH11 1HH1 H 0 0 N N N N N N 4.694 -0.666 -15.121 -1.737 -0.011 -3.774 HH11 AG2 21 AG2 HH21 1HH2 H 0 0 N Y N N N N 4.750 1.146 -14.597 0.363 0.015 -4.757 HH21 AG2 22 AG2 HH22 2HH2 H 0 0 N Y N N N N 5.896 0.419 -13.649 1.726 0.026 -3.774 HH22 AG2 23 # 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 AG2 N CA SING N N 1 AG2 N HN1 SING N N 2 AG2 N HN2 SING N N 3 AG2 CA CB SING N N 4 AG2 CA HA1 SING N N 5 AG2 CA HA2 SING N N 6 AG2 CB CG SING N N 7 AG2 CB HB1 SING N N 8 AG2 CB HB2 SING N N 9 AG2 CG CD SING N N 10 AG2 CG HG1 SING N N 11 AG2 CG HG2 SING N N 12 AG2 CD NE SING N N 13 AG2 CD HD1 SING N N 14 AG2 CD HD2 SING N N 15 AG2 NE CZ SING N N 16 AG2 NE HE1 SING N N 17 AG2 CZ NH1 DOUB N N 18 AG2 CZ NH2 SING N N 19 AG2 NH1 HH11 SING N N 20 AG2 NH2 HH21 SING N N 21 AG2 NH2 HH22 SING N N 22 # 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 AG2 SMILES ACDLabs 10.04 "[N@H]=C(N)NCCCCN" AG2 SMILES_CANONICAL CACTVS 3.341 "NCCCCNC(N)=N" AG2 SMILES CACTVS 3.341 "NCCCCNC(N)=N" AG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCNC(=N)N)CN" AG2 SMILES "OpenEye OEToolkits" 1.5.0 "C(CCNC(=N)N)CN" AG2 InChI InChI 1.03 "InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" AG2 InChIKey InChI 1.03 QYPPJABKJHAVHS-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 AG2 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-aminobutyl)guanidine" AG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-aminobutyl)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 AG2 "Create component" 2002-10-04 RCSB AG2 "Modify descriptor" 2011-06-04 RCSB AG2 "Modify synonyms" 2020-06-05 PDBE AG2 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AG2 _pdbx_chem_comp_synonyms.name "(4-AMINOBUTYL)GUANIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #