data_PH3 # _chem_comp.id PH3 _chem_comp.name "N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-16 _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 185.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PH3 _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 1DM6 _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 PH3 CL CL CL 0 0 N N N 2.300 3.573 65.197 -0.559 0.071 -3.921 CL PH3 1 PH3 C1 C1 C 0 1 Y N N 0.183 7.701 65.524 0.826 -0.172 0.355 C1 PH3 2 PH3 C2 C2 C 0 1 Y N N 1.608 7.499 66.162 1.613 0.464 -0.595 C2 PH3 3 PH3 C3 C3 C 0 1 Y N N 2.296 6.139 66.044 1.185 0.537 -1.906 C3 PH3 4 PH3 C4 C4 C 0 1 Y N N 1.564 5.136 65.353 -0.025 -0.022 -2.272 C4 PH3 5 PH3 C5 C5 C 0 1 Y N N 0.253 5.339 64.769 -0.810 -0.658 -1.327 C5 PH3 6 PH3 C6 C6 C 0 1 Y N N -0.409 6.603 64.870 -0.385 -0.739 -0.015 C6 PH3 7 PH3 NE NE N 0 1 N N N -0.457 8.996 65.647 1.257 -0.248 1.685 NE PH3 8 PH3 CZ CZ C 0 1 N N N -0.205 9.949 66.579 0.359 -0.063 2.711 CZ PH3 9 PH3 NH1 NH1 N 0 1 N N N 0.610 9.773 67.666 -0.933 0.312 2.433 NH1 PH3 10 PH3 NH2 NH2 N 0 1 N N N -0.779 11.117 66.407 0.734 -0.244 3.946 NH2 PH3 11 PH3 OH OH O 0 1 N N N 0.812 10.640 68.648 -1.857 0.503 3.489 OH PH3 12 PH3 H2 H2 H 0 1 N N N 2.126 8.314 66.694 2.558 0.902 -0.309 H2 PH3 13 PH3 H3 H3 H 0 1 N N N 3.292 5.888 66.446 1.797 1.033 -2.646 H3 PH3 14 PH3 H5 H5 H 0 1 N N N -0.251 4.514 64.236 -1.755 -1.094 -1.615 H5 PH3 15 PH3 H6 H6 H 0 1 N N N -1.410 6.735 64.428 -0.998 -1.235 0.721 H6 PH3 16 PH3 HNE HNE H 0 1 N N N -1.458 8.811 65.697 2.189 -0.431 1.883 HNE PH3 17 PH3 HN1 HN1 H 0 1 N N N 1.531 9.540 67.296 -1.212 0.447 1.514 HN1 PH3 18 PH3 HN2 HN2 H 0 1 N N N -0.216 11.957 66.540 1.621 -0.587 4.138 HN2 PH3 19 PH3 HO HO H 0 1 N N N 1.377 10.518 69.401 -2.696 0.761 3.083 HO PH3 20 # 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 PH3 CL C4 SING N N 1 PH3 C1 C2 DOUB Y N 2 PH3 C1 C6 SING Y N 3 PH3 C1 NE SING N N 4 PH3 C2 C3 SING Y N 5 PH3 C2 H2 SING N N 6 PH3 C3 C4 DOUB Y N 7 PH3 C3 H3 SING N N 8 PH3 C4 C5 SING Y N 9 PH3 C5 C6 DOUB Y N 10 PH3 C5 H5 SING N N 11 PH3 C6 H6 SING N N 12 PH3 NE CZ SING N N 13 PH3 NE HNE SING N N 14 PH3 CZ NH1 SING N N 15 PH3 CZ NH2 DOUB N N 16 PH3 NH1 OH SING N N 17 PH3 NH1 HN1 SING N N 18 PH3 NH2 HN2 SING N N 19 PH3 OH HO SING N N 20 # 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 PH3 SMILES ACDLabs 10.04 "Clc1ccc(NC(=[N@H])NO)cc1" PH3 SMILES_CANONICAL CACTVS 3.341 "ONC(=N)Nc1ccc(Cl)cc1" PH3 SMILES CACTVS 3.341 "ONC(=N)Nc1ccc(Cl)cc1" PH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(=N)NO)Cl" PH3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(=N)NO)Cl" PH3 InChI InChI 1.03 "InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)" PH3 InChIKey InChI 1.03 JYBXKTLYOMPMQY-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 PH3 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-chlorophenyl)-3-hydroxyguanidine" PH3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-chlorophenyl)-3-hydroxy-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 PH3 "Create component" 1999-12-16 RCSB PH3 "Modify descriptor" 2011-06-04 RCSB #