data_IS2 # _chem_comp.id IS2 _chem_comp.name "[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ISO24 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 229.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IS2 _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 1O4J _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 IS2 C1 C1 C 0 1 Y N N 21.757 32.449 16.347 0.103 0.291 3.572 C1 IS2 1 IS2 C2 C2 C 0 1 Y N N 20.613 32.834 17.146 -0.865 0.748 2.698 C2 IS2 2 IS2 C3 C3 C 0 1 Y N N 19.472 31.985 17.243 -0.647 0.699 1.335 C3 IS2 3 IS2 C4 C4 C 0 1 Y N N 19.513 30.662 16.652 0.546 0.189 0.843 C4 IS2 4 IS2 C5 C5 C 0 1 Y N N 20.717 30.218 16.054 1.517 -0.269 1.723 C5 IS2 5 IS2 C6 C6 C 0 1 Y N N 21.844 31.075 15.946 1.295 -0.212 3.085 C6 IS2 6 IS2 N11 N11 N 0 1 N N N 18.358 29.812 16.604 0.770 0.137 -0.537 N11 IS2 7 IS2 C12 C12 C 0 1 N N N 17.116 30.268 17.043 -0.243 -0.158 -1.373 C12 IS2 8 IS2 O13 O13 O 0 1 N N N 17.076 31.177 17.817 -1.323 -0.484 -0.927 O13 IS2 9 IS2 P14 P14 P 0 1 N N N 15.925 28.985 17.255 0.006 -0.072 -3.168 P14 IS2 10 IS2 O15 O15 O 0 1 N N N 14.395 29.552 16.726 -1.358 -0.474 -3.920 O15 IS2 11 IS2 O16 O16 O 0 1 N N N 15.930 28.590 18.686 0.424 1.427 -3.580 O16 IS2 12 IS2 O17 O17 O 0 1 N N N 16.306 27.907 16.404 1.081 -1.009 -3.562 O17 IS2 13 IS2 C18 C18 C 0 1 N N N 23.015 33.281 16.403 -0.137 0.347 5.059 C18 IS2 14 IS2 C19 C19 C 0 1 N N N 22.680 34.808 16.298 -0.801 -0.952 5.517 C19 IS2 15 IS2 H2 H2 H 0 1 N N N 20.610 33.792 17.691 -1.794 1.145 3.082 H2 IS2 16 IS2 H3 H3 H 0 1 N N N 18.571 32.346 17.767 -1.405 1.056 0.653 H3 IS2 17 IS2 H5 H5 H 0 1 N N N 20.778 29.187 15.665 2.447 -0.667 1.343 H5 IS2 18 IS2 H6 H6 H 0 1 N N N 22.790 30.671 15.549 2.050 -0.569 3.770 H6 IS2 19 IS2 H11 H11 H 0 1 N N N 18.421 28.858 16.248 1.655 0.315 -0.891 H11 IS2 20 IS2 H15 H15 H 0 1 N N N 13.753 28.860 16.840 -1.182 -0.415 -4.869 H15 IS2 21 IS2 H16 H16 H 0 1 N N N 15.288 27.898 18.800 -0.301 2.004 -3.306 H16 IS2 22 IS2 H181 1H18 H 0 0 N N N 23.619 33.053 17.311 -0.790 1.189 5.289 H181 IS2 23 IS2 H182 2H18 H 0 0 N N N 23.751 32.966 15.627 0.813 0.471 5.576 H182 IS2 24 IS2 H191 1H19 H 0 0 N N N 23.609 35.422 16.339 -0.976 -0.911 6.592 H191 IS2 25 IS2 H192 2H19 H 0 0 N N N 22.075 35.035 15.389 -1.752 -1.077 4.999 H192 IS2 26 IS2 H193 3H19 H 0 0 N N N 21.943 35.122 17.073 -0.149 -1.794 5.286 H193 IS2 27 # # 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 IS2 C1 C2 SING Y N 1 IS2 C1 C6 DOUB Y N 2 IS2 C1 C18 SING N N 3 IS2 C2 C3 DOUB Y N 4 IS2 C2 H2 SING N N 5 IS2 C3 C4 SING Y N 6 IS2 C3 H3 SING N N 7 IS2 C4 C5 DOUB Y N 8 IS2 C4 N11 SING N N 9 IS2 C5 C6 SING Y N 10 IS2 C5 H5 SING N N 11 IS2 C6 H6 SING N N 12 IS2 N11 C12 SING N N 13 IS2 N11 H11 SING N N 14 IS2 C12 O13 DOUB N N 15 IS2 C12 P14 SING N N 16 IS2 P14 O15 SING N N 17 IS2 P14 O16 SING N N 18 IS2 P14 O17 DOUB N N 19 IS2 O15 H15 SING N N 20 IS2 O16 H16 SING N N 21 IS2 C18 C19 SING N N 22 IS2 C18 H181 SING N N 23 IS2 C18 H182 SING N N 24 IS2 C19 H191 SING N N 25 IS2 C19 H192 SING N N 26 IS2 C19 H193 SING N N 27 # # 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 IS2 SMILES_CANONICAL CACTVS 3.341 "CCc1ccc(NC(=O)[P](O)(O)=O)cc1" IS2 SMILES CACTVS 3.341 "CCc1ccc(NC(=O)[P](O)(O)=O)cc1" IS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)NC(=O)P(=O)(O)O" IS2 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)NC(=O)P(=O)(O)O" IS2 InChI InChI 1.03 "InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)" IS2 InChIKey InChI 1.03 KGNSYMGWPCEFDZ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id IS2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "(4-ethylphenyl)carbamoylphosphonic 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 IS2 "Create component" 2003-06-20 RCSB IS2 "Modify descriptor" 2011-06-04 RCSB IS2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IS2 _pdbx_chem_comp_synonyms.name ISO24 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##