data_CDA # _chem_comp.id CDA _chem_comp.name "2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-01 _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 432.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDA _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 1MU6 _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 CDA N1 N1 N 0 1 Y N N 21.003 -16.529 25.166 0.621 -0.623 -6.544 N1 CDA 1 CDA C2 C2 C 0 1 Y N N 19.915 -15.927 25.832 -0.621 -0.238 -6.331 C2 CDA 2 CDA C3 C3 C 0 1 Y N N 20.002 -14.559 26.324 -1.541 -0.217 -7.363 C3 CDA 3 CDA C4 C4 C 0 1 Y N N 21.253 -13.883 26.079 -1.143 -0.613 -8.631 C4 CDA 4 CDA C5 C5 C 0 1 Y N N 22.342 -14.541 25.372 0.170 -1.017 -8.814 C5 CDA 5 CDA C6 C6 C 0 1 Y N N 22.210 -15.904 24.907 1.033 -1.011 -7.735 C6 CDA 6 CDA C11 C11 C 0 1 N N N 18.631 -16.748 25.942 -1.042 0.190 -4.949 C11 CDA 7 CDA C12 C12 C 0 1 N N N 18.083 -17.176 24.592 0.148 0.077 -3.995 C12 CDA 8 CDA F13 F13 F 0 1 N N N 17.628 -16.114 26.588 -2.079 -0.634 -4.501 F13 CDA 9 CDA F1 F1 F 0 1 N N N 18.932 -17.875 26.602 -1.485 1.517 -4.988 F1 CDA 10 CDA N18 N18 N 0 1 N N N 17.476 -16.045 23.873 -0.261 0.494 -2.652 N18 CDA 11 CDA C21 C21 C 0 1 Y N N 18.088 -15.325 22.876 0.655 0.477 -1.610 C21 CDA 12 CDA C22 C22 C 0 1 Y N N 17.450 -14.043 22.465 0.256 0.892 -0.260 C22 CDA 13 CDA N23 N23 N 0 1 Y N N 18.098 -13.344 21.469 1.181 0.853 0.724 N23 CDA 14 CDA C24 C24 C 0 1 Y N N 19.318 -13.833 20.874 2.447 0.442 0.430 C24 CDA 15 CDA C25 C25 C 0 1 Y N N 19.871 -15.040 21.337 2.780 0.068 -0.823 C25 CDA 16 CDA N26 N26 N 0 1 Y N N 19.251 -15.730 22.294 1.895 0.087 -1.819 N26 CDA 17 CDA O28 O28 O 0 1 N N N 16.412 -13.617 22.968 -0.884 1.258 -0.032 O28 CDA 18 CDA C29 C29 C 0 1 N N N 20.027 -13.117 19.793 3.487 0.401 1.519 C29 CDA 19 CDA C33 C33 C 0 1 N N N 17.494 -12.081 21.003 0.830 1.257 2.088 C33 CDA 20 CDA C34 C34 C 0 1 N N N 16.064 -12.297 20.538 0.334 0.059 2.855 C34 CDA 21 CDA N37 N37 N 0 1 N N N 15.199 -11.333 20.940 -0.048 0.193 4.141 N37 CDA 22 CDA O38 O38 O 0 1 N N N 15.776 -13.264 19.835 0.278 -1.025 2.316 O38 CDA 23 CDA C39 C39 C 0 1 N N N 13.793 -11.368 20.523 -0.530 -0.971 4.887 C39 CDA 24 CDA C40 C40 C 0 1 Y N N 12.849 -11.347 21.703 -0.891 -0.555 6.290 C40 CDA 25 CDA C43 C43 C 0 1 Y N N 11.864 -12.376 21.829 0.066 -0.606 7.287 C43 CDA 26 CDA C44 C44 C 0 1 Y N N 10.973 -12.396 22.957 -0.276 -0.215 8.575 C44 CDA 27 CDA C45 C45 C 0 1 Y N N 11.096 -11.352 23.943 -1.575 0.203 8.812 C45 CDA 28 CDA N46 N46 N 0 1 Y N N 12.951 -10.350 22.658 -2.118 -0.150 6.554 N46 CDA 29 CDA F47 F47 F 0 1 N N N 11.827 -13.273 20.844 1.321 -1.022 7.009 F47 CDA 30 CDA C50 C50 C 0 1 Y N N 12.107 -10.331 23.758 -2.479 0.222 7.766 C50 CDA 31 CDA H3 H3 H 0 1 N N N 19.169 -14.063 26.851 -2.556 0.103 -7.184 H3 CDA 32 CDA H4 H4 H 0 1 N N N 21.378 -12.847 26.437 -1.840 -0.607 -9.456 H4 CDA 33 CDA H5 H5 H 0 1 N N N 23.283 -13.997 25.185 0.515 -1.332 -9.788 H5 CDA 34 CDA H6 H6 H 0 1 N N N 23.005 -16.449 24.371 2.058 -1.324 -7.869 H6 CDA 35 CDA H121 1H12 H 0 0 N N N 18.864 -17.679 23.975 0.955 0.720 -4.345 H121 CDA 36 CDA H122 2H12 H 0 0 N N N 17.368 -18.026 24.692 0.492 -0.955 -3.966 H122 CDA 37 CDA H18 H18 H 0 1 N N N 17.179 -15.372 24.580 -1.173 0.783 -2.491 H18 CDA 38 CDA H25 H25 H 0 1 N N N 20.812 -15.455 20.940 3.790 -0.256 -1.023 H25 CDA 39 CDA H291 1H29 H 0 0 N N N 20.969 -13.494 19.333 4.432 0.047 1.106 H291 CDA 40 CDA H292 2H29 H 0 0 N N N 19.296 -12.949 18.967 3.623 1.401 1.931 H292 CDA 41 CDA H293 3H29 H 0 0 N N N 20.222 -12.079 20.151 3.160 -0.274 2.309 H293 CDA 42 CDA H331 1H33 H 0 0 N N N 17.556 -11.284 21.780 1.710 1.667 2.583 H331 CDA 43 CDA H332 2H33 H 0 0 N N N 18.113 -11.596 20.212 0.047 2.015 2.052 H332 CDA 44 CDA H37 H37 H 0 1 N N N 15.593 -10.605 21.536 -0.004 1.061 4.572 H37 CDA 45 CDA H391 1H39 H 0 0 N N N 13.563 -10.544 19.807 -1.411 -1.380 4.392 H391 CDA 46 CDA H392 2H39 H 0 0 N N N 13.590 -12.240 19.859 0.251 -1.729 4.923 H392 CDA 47 CDA H44 H44 H 0 1 N N N 10.215 -13.190 23.063 0.451 -0.241 9.372 H44 CDA 48 CDA H45 H45 H 0 1 N N N 10.429 -11.334 24.821 -1.878 0.510 9.802 H45 CDA 49 CDA H50 H50 H 0 1 N N N 12.239 -9.508 24.481 -3.494 0.548 7.944 H50 CDA 50 # 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 CDA N1 C2 SING Y N 1 CDA N1 C6 DOUB Y N 2 CDA C2 C3 DOUB Y N 3 CDA C2 C11 SING N N 4 CDA C3 C4 SING Y N 5 CDA C3 H3 SING N N 6 CDA C4 C5 DOUB Y N 7 CDA C4 H4 SING N N 8 CDA C5 C6 SING Y N 9 CDA C5 H5 SING N N 10 CDA C6 H6 SING N N 11 CDA C11 C12 SING N N 12 CDA C11 F13 SING N N 13 CDA C11 F1 SING N N 14 CDA C12 N18 SING N N 15 CDA C12 H121 SING N N 16 CDA C12 H122 SING N N 17 CDA N18 C21 SING N N 18 CDA N18 H18 SING N N 19 CDA C21 C22 SING Y N 20 CDA C21 N26 DOUB Y N 21 CDA C22 N23 SING Y N 22 CDA C22 O28 DOUB N N 23 CDA N23 C24 SING Y N 24 CDA N23 C33 SING N N 25 CDA C24 C25 DOUB Y N 26 CDA C24 C29 SING N N 27 CDA C25 N26 SING Y N 28 CDA C25 H25 SING N N 29 CDA C29 H291 SING N N 30 CDA C29 H292 SING N N 31 CDA C29 H293 SING N N 32 CDA C33 C34 SING N N 33 CDA C33 H331 SING N N 34 CDA C33 H332 SING N N 35 CDA C34 N37 SING N N 36 CDA C34 O38 DOUB N N 37 CDA N37 C39 SING N N 38 CDA N37 H37 SING N N 39 CDA C39 C40 SING N N 40 CDA C39 H391 SING N N 41 CDA C39 H392 SING N N 42 CDA C40 C43 DOUB Y N 43 CDA C40 N46 SING Y N 44 CDA C43 C44 SING Y N 45 CDA C43 F47 SING N N 46 CDA C44 C45 DOUB Y N 47 CDA C44 H44 SING N N 48 CDA C45 C50 SING Y N 49 CDA C45 H45 SING N N 50 CDA N46 C50 DOUB Y N 51 CDA C50 H50 SING N N 52 # 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 CDA SMILES ACDLabs 10.04 "Fc1cccnc1CNC(=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C" CDA SMILES_CANONICAL CACTVS 3.341 "CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F" CDA SMILES CACTVS 3.341 "CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F" CDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F" CDA SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F" CDA InChI InChI 1.03 "InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)" CDA InChIKey InChI 1.03 JXHWVKOKYDAROD-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 CDA "SYSTEMATIC NAME" ACDLabs 10.04 "2-{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}-N-[(3-fluoropyridin-2-yl)methyl]acetamide" CDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-6-methyl-2-oxo-pyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CDA "Create component" 2002-10-01 RCSB CDA "Modify descriptor" 2011-06-04 RCSB #