data_M3Q # _chem_comp.id M3Q _chem_comp.name "[(quinolin-8-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2019-04-12 _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 223.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3Q _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 6D1K _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 M3Q C05 C1 C 0 1 N N N 14.605 11.583 5.037 1.202 -0.155 1.227 C05 M3Q 1 M3Q C06 C2 C 0 1 Y N N 14.006 12.972 5.338 -0.077 -0.731 0.675 C06 M3Q 2 M3Q C07 C3 C 0 1 Y N N 13.332 13.130 6.486 -0.195 -2.073 0.486 C07 M3Q 3 M3Q C08 C4 C 0 1 Y N N 12.766 14.365 6.817 -1.368 -2.627 -0.024 C08 M3Q 4 M3Q C09 C5 C 0 1 Y N N 12.854 15.407 5.915 -2.430 -1.839 -0.346 C09 M3Q 5 M3Q C10 C6 C 0 1 Y N N 13.541 15.262 4.710 -2.344 -0.449 -0.163 C10 M3Q 6 M3Q C11 C7 C 0 1 Y N N 13.653 16.289 3.754 -3.419 0.400 -0.483 C11 M3Q 7 M3Q C12 C8 C 0 1 Y N N 14.317 16.081 2.587 -3.264 1.742 -0.278 C12 M3Q 8 M3Q C13 C9 C 0 1 Y N N 14.896 14.818 2.330 -2.065 2.232 0.234 C13 M3Q 9 M3Q C15 C10 C 0 1 Y N N 14.104 14.032 4.405 -1.154 0.115 0.360 C15 M3Q 10 M3Q N14 N1 N 0 1 Y N N 14.773 13.866 3.257 -1.065 1.438 0.531 N14 M3Q 11 M3Q O01 O1 O 0 1 N N N 13.858 9.034 4.261 2.763 -1.105 -0.901 O01 M3Q 12 M3Q O03 O2 O 0 1 N N N 12.566 10.952 3.287 1.641 1.147 -1.102 O03 M3Q 13 M3Q O04 O3 O 0 1 N N N 12.351 10.343 5.749 3.639 0.985 0.432 O04 M3Q 14 M3Q P02 P1 P 0 1 N N N 13.264 10.415 4.551 2.329 0.250 -0.147 P02 M3Q 15 M3Q H1 H1 H 0 1 N N N 15.113 11.202 5.935 0.978 0.750 1.792 H1 M3Q 16 M3Q H2 H2 H 0 1 N N N 15.330 11.669 4.214 1.676 -0.885 1.883 H2 M3Q 17 M3Q H3 H3 H 0 1 N N N 13.225 12.295 7.162 0.634 -2.720 0.733 H3 M3Q 18 M3Q H4 H4 H 0 1 N N N 12.267 14.502 7.765 -1.435 -3.696 -0.165 H4 M3Q 19 M3Q H5 H5 H 0 1 N N N 12.383 16.351 6.147 -3.334 -2.280 -0.740 H5 M3Q 20 M3Q H6 H6 H 0 1 N N N 13.206 17.253 3.950 -4.342 0.002 -0.880 H6 M3Q 21 M3Q H7 H7 H 0 1 N N N 14.402 16.876 1.861 -4.069 2.421 -0.513 H7 M3Q 22 M3Q H8 H8 H 0 1 N N N 15.424 14.628 1.407 -1.956 3.296 0.391 H8 M3Q 23 M3Q H9 H9 H 0 1 N N N 13.674 8.792 3.361 3.221 -1.741 -0.335 H9 M3Q 24 M3Q H10 H10 H 0 1 N N N 11.485 10.649 5.507 4.284 1.230 -0.245 H10 M3Q 25 # # 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 M3Q C13 C12 DOUB Y N 1 M3Q C13 N14 SING Y N 2 M3Q C12 C11 SING Y N 3 M3Q N14 C15 DOUB Y N 4 M3Q O03 P02 DOUB N N 5 M3Q C11 C10 DOUB Y N 6 M3Q O01 P02 SING N N 7 M3Q C15 C10 SING Y N 8 M3Q C15 C06 SING Y N 9 M3Q P02 C05 SING N N 10 M3Q P02 O04 SING N N 11 M3Q C10 C09 SING Y N 12 M3Q C05 C06 SING N N 13 M3Q C06 C07 DOUB Y N 14 M3Q C09 C08 DOUB Y N 15 M3Q C07 C08 SING Y N 16 M3Q C05 H1 SING N N 17 M3Q C05 H2 SING N N 18 M3Q C07 H3 SING N N 19 M3Q C08 H4 SING N N 20 M3Q C09 H5 SING N N 21 M3Q C11 H6 SING N N 22 M3Q C12 H7 SING N N 23 M3Q C13 H8 SING N N 24 M3Q O01 H9 SING N N 25 M3Q O04 H10 SING N N 26 # # 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 M3Q SMILES ACDLabs 12.01 "C(c1cccc2cccnc12)P(O)(=O)O" M3Q InChI InChI 1.03 "InChI=1S/C10H10NO3P/c12-15(13,14)7-9-4-1-3-8-5-2-6-11-10(8)9/h1-6H,7H2,(H2,12,13,14)" M3Q InChIKey InChI 1.03 JEAIVEQRSHHAIR-UHFFFAOYSA-N M3Q SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)Cc1cccc2cccnc12" M3Q SMILES CACTVS 3.385 "O[P](O)(=O)Cc1cccc2cccnc12" M3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cccnc2c(c1)CP(=O)(O)O" M3Q SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cccnc2c(c1)CP(=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 M3Q "SYSTEMATIC NAME" ACDLabs 12.01 "[(quinolin-8-yl)methyl]phosphonic acid" M3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "quinolin-8-ylmethylphosphonic 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 M3Q "Create component" 2018-04-17 RCSB M3Q "Initial release" 2019-04-17 RCSB ##