data_AM4 # _chem_comp.id AM4 _chem_comp.name "4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-15 _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 198.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AM4 _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 1TX8 _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 AM4 C2 C2 C 0 1 Y N N -1.404 12.420 50.143 0.077 -1.185 -0.048 C2 AM4 1 AM4 C3 C3 C 0 1 Y N N -1.837 13.335 51.142 -1.303 -1.178 -0.016 C3 AM4 2 AM4 C4 C4 C 0 1 Y N N -1.804 14.745 50.908 -1.990 0.036 -0.002 C4 AM4 3 AM4 C11 C11 C 0 1 N N N -2.288 15.720 52.006 -3.471 0.051 0.027 C11 AM4 4 AM4 N13 N13 N 0 1 N N N -1.451 16.913 52.186 -4.110 1.185 0.040 N13 AM4 5 AM4 N12 N12 N 0 1 N N N -2.416 15.034 53.275 -4.172 -1.136 0.040 N12 AM4 6 AM4 C5 C5 C 0 1 Y N N -1.325 15.220 49.646 -1.278 1.234 -0.015 C5 AM4 7 AM4 C6 C6 C 0 1 Y N N -0.891 14.305 48.642 0.101 1.214 -0.042 C6 AM4 8 AM4 C1 C1 C 0 1 Y N N -0.930 12.902 48.888 0.778 0.007 -0.055 C1 AM4 9 AM4 S7 S7 S 0 1 N N N -0.397 11.739 47.652 2.540 -0.010 -0.090 S7 AM4 10 AM4 C10 C10 C 0 1 N N N -1.793 10.670 47.202 2.987 -0.015 1.668 C10 AM4 11 AM4 O9 O9 O 0 1 N N N 0.035 12.440 46.461 2.855 1.230 -0.707 O9 AM4 12 AM4 O8 O8 O 0 1 N N N 0.703 10.946 48.165 2.830 -1.257 -0.707 O8 AM4 13 AM4 H2 H2 H 0 1 N N N -1.435 11.335 50.341 0.611 -2.124 -0.059 H2 AM4 14 AM4 H3 H3 H 0 1 N N N -2.202 12.947 52.107 -1.849 -2.109 -0.005 H3 AM4 15 AM4 H13 H13 H 0 1 N N N -0.442 16.823 52.061 -5.080 1.195 0.059 H13 AM4 16 AM4 H121 1H12 H 0 0 N N N -2.735 15.677 53.999 -3.695 -1.981 0.031 H121 AM4 17 AM4 H122 2H12 H 0 0 N N N -1.550 14.563 53.540 -5.141 -1.126 0.059 H122 AM4 18 AM4 H5 H5 H 0 1 N N N -1.289 16.303 49.444 -1.805 2.177 -0.004 H5 AM4 19 AM4 H6 H6 H 0 1 N N N -0.524 14.683 47.673 0.654 2.142 -0.052 H6 AM4 20 AM4 H101 1H10 H 0 0 N N N -1.458 9.941 46.427 2.588 0.879 2.147 H101 AM4 21 AM4 H102 2H10 H 0 0 N N N -2.246 10.168 48.088 2.569 -0.901 2.147 H102 AM4 22 AM4 H103 3H10 H 0 0 N N N -2.686 11.253 46.878 4.072 -0.026 1.767 H103 AM4 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 AM4 C2 C3 DOUB Y N 1 AM4 C2 C1 SING Y N 2 AM4 C2 H2 SING N N 3 AM4 C3 C4 SING Y N 4 AM4 C3 H3 SING N N 5 AM4 C4 C11 SING N N 6 AM4 C4 C5 DOUB Y N 7 AM4 C11 N13 DOUB N N 8 AM4 C11 N12 SING N N 9 AM4 N13 H13 SING N N 10 AM4 N12 H121 SING N N 11 AM4 N12 H122 SING N N 12 AM4 C5 C6 SING Y N 13 AM4 C5 H5 SING N N 14 AM4 C6 C1 DOUB Y N 15 AM4 C6 H6 SING N N 16 AM4 C1 S7 SING N N 17 AM4 S7 C10 SING N N 18 AM4 S7 O9 DOUB N N 19 AM4 S7 O8 DOUB N N 20 AM4 C10 H101 SING N N 21 AM4 C10 H102 SING N N 22 AM4 C10 H103 SING N N 23 # 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 AM4 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(C(=[N@H])N)cc1)C" AM4 SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)c1ccc(cc1)C(N)=N" AM4 SMILES CACTVS 3.341 "C[S](=O)(=O)c1ccc(cc1)C(N)=N" AM4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1ccc(cc1)C(=N)N" AM4 SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1ccc(cc1)C(=N)N" AM4 InChI InChI 1.03 "InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)" AM4 InChIKey InChI 1.03 ANPBNAUKOUYEGJ-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 AM4 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(methylsulfonyl)benzenecarboximidamide" AM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methylsulfonylbenzenecarboximidamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AM4 "Create component" 2004-07-15 RCSB AM4 "Modify descriptor" 2011-06-04 RCSB #