data_BAG # _chem_comp.id BAG _chem_comp.name "N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BENZOYL-L-ARGININE AMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-13 _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 277.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BAG _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 1WDA _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 BAG O9 O9 O 0 1 N N N 24.135 51.617 21.728 -0.164 -1.757 1.609 O9 BAG 1 BAG C8 C8 C 0 1 N N N 24.290 51.175 22.849 -0.118 -0.585 1.932 C8 BAG 2 BAG C10 C10 C 0 1 Y N N 24.691 52.164 23.915 0.675 -0.175 3.110 C10 BAG 3 BAG C11 C11 C 0 1 Y N N 24.776 53.610 23.422 0.736 1.169 3.481 C11 BAG 4 BAG C13 C13 C 0 1 Y N N 25.133 54.722 24.403 1.474 1.544 4.584 C13 BAG 5 BAG C15 C15 C 0 1 Y N N 25.372 54.409 25.875 2.163 0.593 5.315 C15 BAG 6 BAG C14 C14 C 0 1 Y N N 25.262 52.984 26.374 2.112 -0.740 4.950 C14 BAG 7 BAG C12 C12 C 0 1 Y N N 24.907 51.875 25.393 1.373 -1.129 3.852 C12 BAG 8 BAG N16 N16 N 0 1 N N N 24.182 49.861 23.063 -0.790 0.338 1.218 N16 BAG 9 BAG C17 C17 C 0 1 N N N 23.841 49.007 21.919 -1.546 -0.052 0.100 C17 BAG 10 BAG C1 C1 C 0 1 N N N 22.454 49.201 21.420 -2.855 0.194 0.062 C1 BAG 11 BAG N18 N18 N 0 1 N N N 21.508 49.494 22.299 -3.454 0.939 1.078 N18 BAG 12 BAG O2 O2 O 0 1 N N N 22.240 49.079 20.230 -3.606 -0.279 -0.966 O2 BAG 13 BAG C3 C3 C 0 1 N N N 23.984 47.550 22.329 -0.877 -0.749 -1.056 C3 BAG 14 BAG C4 C4 C 0 1 N N N 24.137 46.663 21.098 -0.345 0.292 -2.041 C4 BAG 15 BAG CD CD C 0 1 N N N 23.904 45.198 21.410 0.333 -0.415 -3.215 CD BAG 16 BAG NE NE N 0 1 N N N 23.972 44.435 20.192 0.843 0.582 -4.159 NE BAG 17 BAG CZ CZ C 0 1 N N N 23.837 43.027 20.172 1.496 0.178 -5.300 CZ BAG 18 BAG NH2 NH2 N 0 1 N N N 23.927 42.414 18.881 1.974 1.115 -6.186 NH2 BAG 19 BAG NH1 NH1 N 0 1 N N N 23.541 42.296 21.389 1.662 -1.091 -5.541 NH1 BAG 20 BAG H11 H11 H 0 1 N N N 24.580 53.849 22.363 0.198 1.912 2.910 H11 BAG 21 BAG H13 H13 H 0 1 N N N 25.219 55.761 24.044 1.518 2.583 4.875 H13 BAG 22 BAG H15 H15 H 0 1 N N N 25.625 55.216 26.581 2.744 0.893 6.175 H15 BAG 23 BAG H14 H14 H 0 1 N N N 25.438 52.756 27.438 2.652 -1.477 5.525 H14 BAG 24 BAG H12 H12 H 0 1 N N N 24.804 50.840 25.760 1.333 -2.171 3.568 H12 BAG 25 BAG H16 H16 H 0 1 N N N 24.345 49.538 24.016 -0.752 1.272 1.475 H16 BAG 26 BAG H181 1H18 H 0 0 N N N 20.556 49.627 21.956 -2.935 1.210 1.851 H181 BAG 27 BAG H182 2H18 H 0 0 N N N 21.789 50.318 22.829 -4.388 1.189 1.009 H182 BAG 28 BAG HO2 HO2 H 0 1 N N N 21.353 49.203 19.911 -4.321 -0.798 -0.573 HO2 BAG 29 BAG H31 1H3 H 0 1 N N N 24.819 47.402 23.053 -0.050 -1.355 -0.685 H31 BAG 30 BAG H32 2H3 H 0 1 N N N 23.141 47.216 22.978 -1.600 -1.391 -1.560 H32 BAG 31 BAG H41 1H4 H 0 1 N N N 23.475 47.007 20.269 -1.173 0.897 -2.412 H41 BAG 32 BAG H42 2H4 H 0 1 N N N 25.128 46.817 20.611 0.376 0.934 -1.537 H42 BAG 33 BAG HD1 1HD H 0 1 N N N 24.605 44.815 22.188 1.161 -1.021 -2.845 HD1 BAG 34 BAG HD2 2HD H 0 1 N N N 22.949 45.030 21.960 -0.388 -1.057 -3.720 HD2 BAG 35 BAG HNE HNE H 0 1 N N N 24.851 44.667 19.730 0.719 1.527 -3.979 HNE BAG 36 BAG HH21 1HH2 H 0 0 N N N 23.829 41.398 18.866 2.435 0.830 -6.990 HH21 BAG 37 BAG HH22 2HH2 H 0 0 N N N 24.798 42.686 18.425 1.850 2.060 -6.006 HH22 BAG 38 BAG HH1 HH1 H 0 1 N N N 22.991 42.219 20.533 2.123 -1.375 -6.346 HH1 BAG 39 # # 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 BAG O9 C8 DOUB N N 1 BAG C8 C10 SING N N 2 BAG C8 N16 SING N N 3 BAG C10 C11 SING Y N 4 BAG C10 C12 DOUB Y N 5 BAG C11 C13 DOUB Y N 6 BAG C11 H11 SING N N 7 BAG C13 C15 SING Y N 8 BAG C13 H13 SING N N 9 BAG C15 C14 DOUB Y N 10 BAG C15 H15 SING N N 11 BAG C14 C12 SING Y N 12 BAG C14 H14 SING N N 13 BAG C12 H12 SING N N 14 BAG N16 C17 SING N N 15 BAG N16 H16 SING N N 16 BAG C17 C1 DOUB N E 17 BAG C17 C3 SING N N 18 BAG C1 N18 SING N N 19 BAG C1 O2 SING N N 20 BAG N18 H181 SING N N 21 BAG N18 H182 SING N N 22 BAG O2 HO2 SING N N 23 BAG C3 C4 SING N N 24 BAG C3 H31 SING N N 25 BAG C3 H32 SING N N 26 BAG C4 CD SING N N 27 BAG C4 H41 SING N N 28 BAG C4 H42 SING N N 29 BAG CD NE SING N N 30 BAG CD HD1 SING N N 31 BAG CD HD2 SING N N 32 BAG NE CZ SING N N 33 BAG NE HNE SING N N 34 BAG CZ NH2 SING N N 35 BAG CZ NH1 DOUB N N 36 BAG NH2 HH21 SING N N 37 BAG NH2 HH22 SING N N 38 BAG NH1 HH1 SING N N 39 # # 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 BAG SMILES ACDLabs 10.04 "O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1" BAG SMILES_CANONICAL CACTVS 3.341 "N\C(O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1" BAG SMILES CACTVS 3.341 "NC(O)=C(CCCNC(N)=N)NC(=O)c1ccccc1" BAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N" BAG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N" BAG InChI InChI 1.03 "InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17)" BAG InChIKey InChI 1.03 YRINIXCRGISJPA-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 BAG "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1E)-1-[amino(hydroxy)methylidene]-4-carbamimidamidobutyl}benzamide" BAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(1-amino-5-carbamimidamido-1-hydroxy-pent-1-en-2-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BAG "Create component" 2004-05-13 RCSB BAG "Modify descriptor" 2011-06-04 RCSB BAG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BAG _pdbx_chem_comp_synonyms.name "BENZOYL-L-ARGININE AMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##