data_4CM # _chem_comp.id 4CM _chem_comp.name "(4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N2 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-15 _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 198.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CM _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 1TX7 _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 4CM C1 C1 C 0 1 Y N N -1.592 14.661 50.887 -2.058 -0.036 -0.001 C1 4CM 1 4CM O1 O1 O 0 1 N N N -1.128 10.890 47.107 3.053 1.303 0.769 O1 4CM 2 4CM C2 C2 C 0 1 Y N N -1.839 13.241 50.913 -1.358 -1.241 0.037 C2 4CM 3 4CM O2 O2 O 0 1 N N N 0.237 12.733 46.132 3.012 -1.221 0.773 O2 4CM 4 4CM C3 C3 C 0 1 Y N N -1.364 12.424 49.853 0.022 -1.233 0.049 C3 4CM 5 4CM N1 N1 N 0 1 N N N -1.834 16.755 52.019 -4.229 1.155 -0.052 N1 4CM 6 4CM N2 N2 N 0 1 N N N -2.749 14.959 53.002 -4.190 -1.165 0.008 N2 4CM 7 4CM C4 C4 C 0 1 Y N N -0.640 13.016 48.752 0.710 -0.033 0.024 C4 4CM 8 4CM C5 C5 C 0 1 Y N N -0.402 14.462 48.724 0.021 1.165 -0.008 C5 4CM 9 4CM C6 C6 C 0 1 Y N N -0.877 15.262 49.798 -1.359 1.171 -0.026 C6 4CM 10 4CM C7 C7 C 0 1 N N N -2.079 15.495 52.013 -3.539 -0.037 -0.015 C7 4CM 11 4CM P1 P1 P 0 1 N N R -0.036 11.918 47.419 2.524 -0.032 0.040 P1 4CM 12 4CM C8 C8 C 0 1 N N N 1.515 11.120 48.046 3.147 -0.076 -1.673 C8 4CM 13 4CM HO1 HO1 H 0 1 N N N -1.295 10.389 47.897 2.714 2.052 0.261 HO1 4CM 14 4CM H2 H2 H 0 1 N N N -2.393 12.778 51.746 -1.894 -2.178 0.056 H2 4CM 15 4CM H3 H3 H 0 1 N N N -1.555 11.338 49.884 0.566 -2.166 0.078 H3 4CM 16 4CM HN11 1HN1 H 0 0 N N N -2.168 17.328 52.793 -3.744 1.995 -0.070 HN11 4CM 17 4CM HN12 2HN1 H 0 0 N N N -2.174 17.156 51.145 -5.199 1.154 -0.061 HN12 4CM 18 4CM HN2 HN2 H 0 1 N N N -3.371 15.202 52.231 -5.160 -1.166 -0.001 HN2 4CM 19 4CM H5 H5 H 0 1 N N N 0.135 14.949 47.893 0.563 2.099 -0.027 H5 4CM 20 4CM H6 H6 H 0 1 N N N -0.690 16.349 49.786 -1.896 2.107 -0.056 H6 4CM 21 4CM H81 1H8 H 0 1 N N N 2.309 11.868 48.273 4.237 -0.075 -1.663 H81 4CM 22 4CM H82 2H8 H 0 1 N N N 1.307 10.471 48.928 2.789 -0.979 -2.166 H82 4CM 23 4CM H83 3H8 H 0 1 N N N 1.883 10.341 47.337 2.788 0.800 -2.213 H83 4CM 24 # 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 4CM C1 C2 DOUB Y N 1 4CM C1 C6 SING Y N 2 4CM C1 C7 SING N N 3 4CM O1 P1 SING N N 4 4CM O1 HO1 SING N N 5 4CM C2 C3 SING Y N 6 4CM C2 H2 SING N N 7 4CM O2 P1 DOUB N N 8 4CM C3 C4 DOUB Y N 9 4CM C3 H3 SING N N 10 4CM N1 C7 SING N N 11 4CM N1 HN11 SING N N 12 4CM N1 HN12 SING N N 13 4CM N2 C7 DOUB N N 14 4CM N2 HN2 SING N N 15 4CM C4 C5 SING Y N 16 4CM C4 P1 SING N N 17 4CM C5 C6 DOUB Y N 18 4CM C5 H5 SING N N 19 4CM C6 H6 SING N N 20 4CM P1 C8 SING N N 21 4CM C8 H81 SING N N 22 4CM C8 H82 SING N N 23 4CM C8 H83 SING N N 24 # 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 4CM SMILES ACDLabs 10.04 "O=P(O)(c1ccc(C(=[N@H])N)cc1)C" 4CM SMILES_CANONICAL CACTVS 3.341 "C[P@](O)(=O)c1ccc(cc1)C(N)=N" 4CM SMILES CACTVS 3.341 "C[P](O)(=O)c1ccc(cc1)C(N)=N" 4CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[P@](=O)(c1ccc(cc1)C(=N)N)O" 4CM SMILES "OpenEye OEToolkits" 1.5.0 "CP(=O)(c1ccc(cc1)C(=N)N)O" 4CM InChI InChI 1.03 "InChI=1S/C8H11N2O2P/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)(H,11,12)" 4CM InChIKey InChI 1.03 CVABPMXIKVDCLF-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 4CM "SYSTEMATIC NAME" ACDLabs 10.04 "(R)-(4-carbamimidoylphenyl)methylphosphinic acid" 4CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-carbamimidoylphenyl)-methyl-phosphinic 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 4CM "Create component" 2005-08-15 RCSB 4CM "Modify descriptor" 2011-06-04 RCSB #