data_C0A # _chem_comp.id C0A _chem_comp.name "3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 Br F2 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-09 _chem_comp.pdbx_modified_date 2015-07-31 _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 465.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0A _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 4Y14 _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 C0A C01 C1 C 0 1 N N N 18.618 6.611 -53.098 6.260 -2.641 -1.471 C01 C0A 1 C0A N02 N1 N 0 1 N N N 17.195 6.735 -52.695 4.884 -2.307 -1.095 N02 C0A 2 C0A C03 C2 C 0 1 N N N 16.835 6.923 -51.372 4.574 -1.052 -0.715 C03 C0A 3 C0A O04 O1 O 0 1 N N N 17.731 6.965 -50.496 5.435 -0.198 -0.685 O04 C0A 4 C0A C05 C3 C 0 1 N N S 15.336 7.038 -50.959 3.159 -0.709 -0.329 C05 C0A 5 C0A C06 C4 C 0 1 N N N 14.655 5.650 -51.141 2.227 -0.977 -1.512 C06 C0A 6 C0A C07 C5 C 0 1 Y N N 15.332 4.522 -50.410 0.799 -0.752 -1.089 C07 C0A 7 C0A C08 C6 C 0 1 Y N N 15.837 3.416 -51.109 0.061 -1.796 -0.562 C08 C0A 8 C0A C09 C7 C 0 1 Y N N 16.468 2.366 -50.413 -1.249 -1.589 -0.173 C09 C0A 9 C0A C10 C8 C 0 1 Y N N 16.624 2.363 -49.002 -1.822 -0.339 -0.310 C10 C0A 10 C0A C11 C9 C 0 1 N N N 17.311 1.199 -48.356 -3.251 -0.114 0.115 C11 C0A 11 C0A F12 F1 F 0 1 N N N 18.130 1.603 -47.315 -3.289 0.843 1.135 F12 C0A 12 C0A F13 F2 F 0 1 N N N 18.233 0.692 -49.249 -3.996 0.340 -0.979 F13 C0A 13 C0A P14 P1 P 0 1 N N N 16.171 -0.294 -47.801 -3.957 -1.680 0.725 P14 C0A 14 C0A O15 O2 O 0 1 N N N 17.203 -1.230 -47.235 -3.190 -2.128 2.068 O15 C0A 15 C0A O16 O3 O 0 1 N N N 15.580 -0.709 -49.128 -5.396 -1.491 1.017 O16 C0A 16 C0A O17 O4 O 0 1 N N N 15.243 0.361 -46.806 -3.783 -2.820 -0.398 O17 C0A 17 C0A C18 C10 C 0 1 Y N N 16.110 3.494 -48.358 -1.085 0.706 -0.837 C18 C0A 18 C0A BR1 BR1 BR 0 0 N N N 16.242 3.710 -46.367 -1.868 2.417 -1.024 BR1 C0A 19 C0A C20 C11 C 0 1 Y N N 15.486 4.547 -49.019 0.228 0.500 -1.221 C20 C0A 20 C0A N21 N2 N 0 1 N N N 14.665 8.081 -51.760 3.083 0.707 0.041 N21 C0A 21 C0A S22 S1 S 0 1 N N N 14.674 9.657 -51.241 3.207 1.155 1.631 S22 C0A 22 C0A C23 C12 C 0 1 N N N 16.200 10.301 -51.826 4.896 0.691 2.102 C23 C0A 23 C0A O24 O5 O 0 1 N N N 14.690 9.688 -49.829 3.066 2.569 1.608 O24 C0A 24 C0A O25 O6 O 0 1 N N N 13.580 10.380 -51.786 2.259 0.335 2.301 O25 C0A 25 C0A H1 H1 H 0 1 N N N 18.680 6.468 -54.187 6.923 -2.450 -0.628 H1 C0A 26 C0A H2 H2 H 0 1 N N N 19.160 7.526 -52.817 6.316 -3.694 -1.746 H2 C0A 27 C0A H3 H3 H 0 1 N N N 19.069 5.747 -52.589 6.564 -2.027 -2.319 H3 C0A 28 C0A H4 H4 H 0 1 N N N 16.482 6.682 -53.394 4.195 -2.990 -1.119 H4 C0A 29 C0A H5 H5 H 0 1 N N N 15.290 7.309 -49.894 2.855 -1.322 0.519 H5 C0A 30 C0A H6 H6 H 0 1 N N N 13.620 5.724 -50.775 2.475 -0.300 -2.330 H6 C0A 31 C0A H7 H7 H 0 1 N N N 14.648 5.409 -52.214 2.349 -2.008 -1.844 H7 C0A 32 C0A H8 H8 H 0 1 N N N 15.742 3.369 -52.184 0.508 -2.773 -0.455 H8 C0A 33 C0A H9 H9 H 0 1 N N N 16.849 1.528 -50.977 -1.825 -2.405 0.238 H9 C0A 34 C0A H10 H10 H 0 1 N N N 17.324 -1.964 -47.826 -2.229 -2.181 1.973 H10 C0A 35 C0A H11 H11 H 0 1 N N N 14.371 0.422 -47.178 -4.137 -3.683 -0.141 H11 C0A 36 C0A H12 H12 H 0 1 N N N 15.117 5.391 -48.454 0.806 1.317 -1.628 H12 C0A 37 C0A H13 H13 H 0 1 N N N 13.706 7.810 -51.843 2.961 1.382 -0.645 H13 C0A 38 C0A H14 H14 H 0 1 N N N 17.032 9.727 -51.392 5.608 1.224 1.472 H14 C0A 39 C0A H15 H15 H 0 1 N N N 16.234 10.223 -52.923 5.067 0.953 3.146 H15 C0A 40 C0A H16 H16 H 0 1 N N N 16.290 11.357 -51.530 5.028 -0.383 1.970 H16 C0A 41 # 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 C0A C01 N02 SING N N 1 C0A N02 C03 SING N N 2 C0A C23 S22 SING N N 3 C0A O25 S22 DOUB N N 4 C0A N21 S22 SING N N 5 C0A N21 C05 SING N N 6 C0A C03 C05 SING N N 7 C0A C03 O04 DOUB N N 8 C0A S22 O24 DOUB N N 9 C0A C06 C05 SING N N 10 C0A C06 C07 SING N N 11 C0A C08 C09 DOUB Y N 12 C0A C08 C07 SING Y N 13 C0A C09 C10 SING Y N 14 C0A C07 C20 DOUB Y N 15 C0A F13 C11 SING N N 16 C0A O16 P14 DOUB N N 17 C0A C20 C18 SING Y N 18 C0A C10 C18 DOUB Y N 19 C0A C10 C11 SING N N 20 C0A C18 BR1 SING N N 21 C0A C11 P14 SING N N 22 C0A C11 F12 SING N N 23 C0A P14 O15 SING N N 24 C0A P14 O17 SING N N 25 C0A C01 H1 SING N N 26 C0A C01 H2 SING N N 27 C0A C01 H3 SING N N 28 C0A N02 H4 SING N N 29 C0A C05 H5 SING N N 30 C0A C06 H6 SING N N 31 C0A C06 H7 SING N N 32 C0A C08 H8 SING N N 33 C0A C09 H9 SING N N 34 C0A O15 H10 SING N N 35 C0A O17 H11 SING N N 36 C0A C20 H12 SING N N 37 C0A N21 H13 SING N N 38 C0A C23 H14 SING N N 39 C0A C23 H15 SING N N 40 C0A C23 H16 SING N N 41 # 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 C0A SMILES ACDLabs 12.01 "Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C" C0A InChI InChI 1.03 "InChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1" C0A InChIKey InChI 1.03 GNQQLTLSVIWPPQ-JTQLQIEISA-N C0A SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O" C0A SMILES CACTVS 3.385 "CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O" C0A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)[C@H](Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C" C0A SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C" # 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 C0A "SYSTEMATIC NAME" ACDLabs 12.01 "3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide" C0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[[2-bromanyl-4-[(2S)-3-(methylamino)-2-(methylsulfonylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]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 C0A "Create component" 2015-02-09 RCSB C0A "Initial release" 2015-08-05 RCSB #