data_0MQ # _chem_comp.id 0MQ _chem_comp.name "[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H19 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-02 _chem_comp.pdbx_modified_date 2013-01-11 _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 287.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0MQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4DZW _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 0MQ O6 O6 O 0 1 N N N -15.305 -14.722 -16.420 -3.518 -1.291 0.177 O6 0MQ 1 0MQ P2 P2 P 0 1 N N N -15.585 -15.669 -17.561 -1.950 -1.414 -0.167 P2 0MQ 2 0MQ O4 O4 O 0 1 N N N -15.411 -17.148 -17.347 -1.120 -1.650 1.192 O4 0MQ 3 0MQ O5 O5 O 0 1 N N N -17.109 -15.466 -18.034 -1.734 -2.558 -1.081 O5 0MQ 4 0MQ C1 C1 C 0 1 N N N -14.519 -15.185 -18.941 -1.381 0.121 -0.969 C1 0MQ 5 0MQ P1 P1 P 0 1 N N N -14.861 -13.457 -19.395 -1.648 1.529 0.158 P1 0MQ 6 0MQ O3 O3 O 0 1 N N N -15.900 -13.418 -20.492 -0.884 1.313 1.407 O3 0MQ 7 0MQ O2 O2 O 0 1 N N N -15.514 -12.728 -18.108 -1.145 2.885 -0.550 O2 0MQ 8 0MQ O1 O1 O 0 1 N N N -13.529 -12.808 -19.673 -3.216 1.653 0.501 O1 0MQ 9 0MQ C2 C2 C 0 1 N N N -14.783 -16.127 -20.107 0.109 0.004 -1.295 C2 0MQ 10 0MQ N1 N1 N 0 1 N N N -14.148 -17.398 -19.826 0.867 -0.211 -0.055 N1 0MQ 11 0MQ C3 C3 C 0 1 N N N -13.589 -18.193 -20.907 2.305 -0.328 -0.331 C3 0MQ 12 0MQ C4 C4 C 0 1 N N N -12.212 -17.675 -21.328 2.928 1.068 -0.392 C4 0MQ 13 0MQ C5 C5 C 0 1 N N N -11.603 -18.535 -22.434 4.426 0.945 -0.679 C5 0MQ 14 0MQ C6 C6 C 0 1 N N N -11.579 -20.020 -22.066 5.094 0.137 0.435 C6 0MQ 15 0MQ C7 C7 C 0 1 N N N -12.941 -20.529 -21.597 4.471 -1.259 0.497 C7 0MQ 16 0MQ C8 C8 C 0 1 N N N -13.470 -19.651 -20.464 2.973 -1.137 0.784 C8 0MQ 17 0MQ H1 H1 H 0 1 N N N -16.085 -14.215 -16.230 -3.889 -2.074 0.606 H1 0MQ 18 0MQ H2 H2 H 0 1 N N N -16.227 -17.594 -17.539 -1.215 -0.938 1.839 H2 0MQ 19 0MQ H3 H3 H 0 1 N N N -13.475 -15.245 -18.601 -1.943 0.280 -1.889 H3 0MQ 20 0MQ H4 H4 H 0 1 N N N -16.394 -12.439 -18.320 -0.207 2.882 -0.786 H4 0MQ 21 0MQ H5 H5 H 0 1 N N N -13.530 -12.444 -20.551 -3.587 0.870 0.931 H5 0MQ 22 0MQ H6 H6 H 0 1 N N N -14.365 -15.700 -21.031 0.268 -0.839 -1.969 H6 0MQ 23 0MQ H7 H7 H 0 1 N N N -15.867 -16.273 -20.228 0.449 0.922 -1.775 H7 0MQ 24 0MQ H8 H8 H 0 1 N N N -14.834 -17.969 -19.375 0.526 -1.021 0.441 H8 0MQ 25 0MQ H10 H10 H 0 1 N N N -14.259 -18.148 -21.778 2.452 -0.834 -1.285 H10 0MQ 26 0MQ H11 H11 H 0 1 N N N -11.543 -17.689 -20.455 2.452 1.643 -1.186 H11 0MQ 27 0MQ H12 H12 H 0 1 N N N -12.315 -16.643 -21.694 2.781 1.574 0.562 H12 0MQ 28 0MQ H13 H13 H 0 1 N N N -10.572 -18.199 -22.617 4.573 0.439 -1.633 H13 0MQ 29 0MQ H14 H14 H 0 1 N N N -12.198 -18.407 -23.350 4.870 1.940 -0.723 H14 0MQ 30 0MQ H15 H15 H 0 1 N N N -11.272 -20.598 -22.950 6.161 0.050 0.231 H15 0MQ 31 0MQ H16 H16 H 0 1 N N N -10.848 -20.171 -21.258 4.947 0.643 1.389 H16 0MQ 32 0MQ H17 H17 H 0 1 N N N -13.649 -20.502 -22.439 4.618 -1.765 -0.457 H17 0MQ 33 0MQ H18 H18 H 0 1 N N N -12.838 -21.564 -21.238 4.947 -1.834 1.291 H18 0MQ 34 0MQ H19 H19 H 0 1 N N N -14.462 -20.016 -20.160 2.826 -0.631 1.738 H19 0MQ 35 0MQ H20 H20 H 0 1 N N N -12.779 -19.712 -19.610 2.529 -2.131 0.827 H20 0MQ 36 # 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 0MQ C5 C6 SING N N 1 0MQ C5 C4 SING N N 2 0MQ C6 C7 SING N N 3 0MQ C7 C8 SING N N 4 0MQ C4 C3 SING N N 5 0MQ C3 C8 SING N N 6 0MQ C3 N1 SING N N 7 0MQ O3 P1 DOUB N N 8 0MQ C2 N1 SING N N 9 0MQ C2 C1 SING N N 10 0MQ O1 P1 SING N N 11 0MQ P1 C1 SING N N 12 0MQ P1 O2 SING N N 13 0MQ C1 P2 SING N N 14 0MQ O5 P2 DOUB N N 15 0MQ P2 O4 SING N N 16 0MQ P2 O6 SING N N 17 0MQ O6 H1 SING N N 18 0MQ O4 H2 SING N N 19 0MQ C1 H3 SING N N 20 0MQ O2 H4 SING N N 21 0MQ O1 H5 SING N N 22 0MQ C2 H6 SING N N 23 0MQ C2 H7 SING N N 24 0MQ N1 H8 SING N N 25 0MQ C3 H10 SING N N 26 0MQ C4 H11 SING N N 27 0MQ C4 H12 SING N N 28 0MQ C5 H13 SING N N 29 0MQ C5 H14 SING N N 30 0MQ C6 H15 SING N N 31 0MQ C6 H16 SING N N 32 0MQ C7 H17 SING N N 33 0MQ C7 H18 SING N N 34 0MQ C8 H19 SING N N 35 0MQ C8 H20 SING N N 36 # 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 0MQ InChI InChI 1.03 "InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)" 0MQ InChIKey InChI 1.03 OAHUDYBQKIUBMC-UHFFFAOYSA-N 0MQ SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O" 0MQ SMILES CACTVS 3.370 "O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O" 0MQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NCC(P(=O)(O)O)P(=O)(O)O" 0MQ SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NCC(P(=O)(O)O)P(=O)(O)O" # 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 0MQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(cyclohexylamino)-1-phosphono-ethyl]phosphonic 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 0MQ "Create component" 2012-03-02 RCSB 0MQ "Initial release" 2013-01-11 RCSB #