data_ST4 # _chem_comp.id ST4 _chem_comp.name "4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 238.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ST4 _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 1INF _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 ST4 "C'" "C'" C 0 1 N N N 33.105 -12.458 65.998 1.153 -0.001 -3.208 "C'" ST4 1 ST4 "O1'" "O1'" O 0 1 N N N 34.030 -12.525 66.826 0.202 0.084 -3.960 "O1'" ST4 2 ST4 "O2'" "O2'" O 0 1 N N N 32.362 -13.437 65.730 2.406 -0.011 -3.705 "O2'" ST4 3 ST4 C1 C1 C 0 1 Y N N 32.888 -11.268 65.308 0.936 -0.094 -1.753 C1 ST4 4 ST4 C2 C2 C 0 1 Y N N 31.606 -10.931 64.886 -0.362 -0.084 -1.236 C2 ST4 5 ST4 C3 C3 C 0 1 Y N N 31.388 -9.840 64.072 -0.560 -0.176 0.128 C3 ST4 6 ST4 N3 N3 N 0 1 N N N 30.107 -9.567 63.637 -1.858 -0.166 0.650 N3 ST4 7 ST4 "C3'" "C3'" C 0 1 N N N 29.399 -10.457 62.949 -3.008 -0.057 -0.250 "C3'" ST4 8 ST4 N1 N1 N 0 1 N N N 28.195 -10.145 62.493 -4.160 -0.752 0.339 N1 ST4 9 ST4 N2 N2 N 0 1 N N N 29.908 -11.644 62.672 -3.341 1.359 -0.450 N2 ST4 10 ST4 C4 C4 C 0 1 Y N N 32.476 -9.045 63.669 0.537 -0.269 0.988 C4 ST4 11 ST4 N4 N4 N 0 1 N N N 32.297 -7.978 62.784 0.337 -0.356 2.367 N4 ST4 12 ST4 "C4'" "C4'" C 0 1 N N N 31.460 -6.973 63.005 1.261 0.137 3.214 "C4'" ST4 13 ST4 O4 O4 O 0 1 N N N 30.870 -6.844 64.077 2.213 0.753 2.782 O4 ST4 14 ST4 CM4 CM4 C 0 1 N N N 31.311 -5.899 61.964 1.113 -0.075 4.699 CM4 ST4 15 ST4 C5 C5 C 0 1 Y N N 33.749 -9.365 64.112 1.827 -0.280 0.472 C5 ST4 16 ST4 C6 C6 C 0 1 Y N N 33.947 -10.457 64.924 2.030 -0.193 -0.887 C6 ST4 17 ST4 "HO2'" "'HO2" H 0 0 N N N 31.655 -13.385 65.097 2.548 0.049 -4.660 "HO2'" ST4 18 ST4 H2 H2 H 0 1 N N N 30.744 -11.541 65.203 -1.208 -0.007 -1.902 H2 ST4 19 ST4 HN3 HN3 H 0 1 N N N 29.683 -8.704 63.827 -1.997 -0.231 1.607 HN3 ST4 20 ST4 "H3'" "H3'" H 0 1 N N N 29.130 -10.647 64.014 -2.763 -0.511 -1.210 "H3'" ST4 21 ST4 HN11 1HN1 H 0 0 N N N 27.670 -10.823 61.985 -4.924 -0.651 -0.311 HN11 ST4 22 ST4 HN12 2HN1 H 0 0 N N N 27.805 -9.239 62.661 -3.926 -1.733 0.362 HN12 ST4 23 ST4 HN21 1HN2 H 0 0 N N N 30.826 -11.894 62.970 -3.561 1.737 0.458 HN21 ST4 24 ST4 HN22 2HN2 H 0 0 N N N 29.369 -12.302 62.148 -2.495 1.815 -0.757 HN22 ST4 25 ST4 HN4 HN4 H 0 1 N N N 32.803 -7.931 61.955 -0.466 -0.772 2.715 HN4 ST4 26 ST4 HM41 1HM4 H 0 0 N N N 30.607 -5.054 62.149 1.949 0.391 5.218 HM41 ST4 27 ST4 HM42 2HM4 H 0 0 N N N 32.319 -5.480 61.734 0.179 0.371 5.038 HM42 ST4 28 ST4 HM43 3HM4 H 0 0 N N N 31.046 -6.377 60.992 1.103 -1.144 4.913 HM43 ST4 29 ST4 H5 H5 H 0 1 N N N 34.612 -8.745 63.815 2.673 -0.356 1.139 H5 ST4 30 ST4 H6 H6 H 0 1 N N N 34.968 -10.685 65.271 3.034 -0.202 -1.285 H6 ST4 31 # 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 ST4 "C'" "O1'" DOUB N N 1 ST4 "C'" "O2'" SING N N 2 ST4 "C'" C1 SING N N 3 ST4 "O2'" "HO2'" SING N N 4 ST4 C1 C2 DOUB Y N 5 ST4 C1 C6 SING Y N 6 ST4 C2 C3 SING Y N 7 ST4 C2 H2 SING N N 8 ST4 C3 N3 SING N N 9 ST4 C3 C4 DOUB Y N 10 ST4 N3 "C3'" SING N N 11 ST4 N3 HN3 SING N N 12 ST4 "C3'" N1 SING N N 13 ST4 "C3'" N2 SING N N 14 ST4 "C3'" "H3'" SING N N 15 ST4 N1 HN11 SING N N 16 ST4 N1 HN12 SING N N 17 ST4 N2 HN21 SING N N 18 ST4 N2 HN22 SING N N 19 ST4 C4 N4 SING N N 20 ST4 C4 C5 SING Y N 21 ST4 N4 "C4'" SING N N 22 ST4 N4 HN4 SING N N 23 ST4 "C4'" O4 DOUB N N 24 ST4 "C4'" CM4 SING N N 25 ST4 CM4 HM41 SING N N 26 ST4 CM4 HM42 SING N N 27 ST4 CM4 HM43 SING N N 28 ST4 C5 C6 DOUB Y N 29 ST4 C5 H5 SING N N 30 ST4 C6 H6 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 ST4 SMILES ACDLabs 10.04 "O=C(O)c1cc(NC(N)N)c(cc1)NC(=O)C" ST4 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O" ST4 SMILES CACTVS 3.341 "CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O" ST4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O" ST4 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O" ST4 InChI InChI 1.03 "InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)" ST4 InChIKey InChI 1.03 HIXHCUDMJUERSJ-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 ST4 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(acetylamino)-3-[(diaminomethyl)amino]benzoic acid" ST4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-(diaminomethylamino)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ST4 "Create component" 1999-07-08 RCSB ST4 "Modify descriptor" 2011-06-04 RCSB #