data_93C # _chem_comp.id 93C _chem_comp.name "N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-07 _chem_comp.pdbx_modified_date 2018-08-31 _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 359.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93C _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 5YWX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 93C C5 C1 C 0 1 Y N N -6.157 6.828 -14.378 7.977 1.377 0.341 C5 93C 1 93C C3 C2 C 0 1 Y N N -5.464 4.621 -13.718 6.014 0.050 0.001 C3 93C 2 93C C6 C3 C 0 1 Y N N -5.957 7.256 -13.076 8.729 0.259 0.012 C6 93C 3 93C C1 C4 C 0 1 Y N N -5.488 6.347 -12.126 8.083 -0.921 -0.315 C1 93C 4 93C C17 C5 C 0 1 Y N N -7.168 -3.115 -16.740 -2.411 -0.682 0.443 C17 93C 5 93C C9 C6 C 0 1 Y N N -4.672 1.037 -13.271 2.685 -1.398 -0.382 C9 93C 6 93C C4 C7 C 0 1 Y N N -5.941 5.496 -14.700 6.596 1.270 0.335 C4 93C 7 93C C13 C8 C 0 1 N N N -4.981 -0.964 -14.750 0.394 -0.443 -0.060 C13 93C 8 93C C7 C9 C 0 1 Y N N -5.281 3.179 -14.002 4.536 -0.079 -0.017 C7 93C 9 93C C18 C10 C 0 1 Y N N -7.470 -4.426 -17.161 -3.785 -0.771 0.344 C18 93C 10 93C O27 O1 O 0 1 N N N -4.835 -7.022 -18.259 -6.172 -1.865 0.651 O27 93C 11 93C C23 C11 C 0 1 N N N -5.953 -7.448 -18.060 -6.639 -0.835 0.213 C23 93C 12 93C C24 C12 C 0 1 N N N -6.487 -8.692 -18.722 -8.112 -0.578 -0.013 C24 93C 13 93C C25 C13 C 0 1 N N N -7.989 -8.544 -18.498 -8.211 0.957 -0.163 C25 93C 14 93C C26 C14 C 0 1 N N N -8.162 -7.157 -17.867 -6.788 1.320 -0.642 C26 93C 15 93C N22 N1 N 0 1 N N N -6.864 -6.853 -17.218 -5.922 0.248 -0.137 N22 93C 16 93C C19 C15 C 0 1 Y N N -6.614 -5.489 -16.857 -4.528 0.339 -0.036 C19 93C 17 93C C20 C16 C 0 1 Y N N -5.475 -5.185 -16.100 -3.889 1.539 -0.316 C20 93C 18 93C C21 C17 C 0 1 Y N N -5.186 -3.859 -15.692 -2.515 1.629 -0.217 C21 93C 19 93C C16 C18 C 0 1 Y N N -6.041 -2.810 -15.990 -1.772 0.519 0.162 C16 93C 20 93C N15 N2 N 0 1 N N N -5.871 -1.497 -15.621 -0.379 0.612 0.268 N15 93C 21 93C O14 O2 O 0 1 N N N -4.149 -1.567 -14.089 -0.121 -1.500 -0.371 O14 93C 22 93C C10 C19 C 0 1 Y N N -5.067 0.525 -14.500 1.865 -0.314 -0.044 C10 93C 23 93C N8 N3 N 0 1 Y N N -4.791 2.349 -13.041 3.995 -1.243 -0.354 N8 93C 24 93C C11 C20 C 0 1 Y N N -5.573 1.388 -15.456 2.477 0.895 0.311 C11 93C 25 93C N12 N4 N 0 1 Y N N -5.675 2.691 -15.200 3.794 0.969 0.315 N12 93C 26 93C N2 N5 N 0 1 Y N N -5.270 5.046 -12.469 6.769 -0.993 -0.318 N2 93C 27 93C H1 H1 H 0 1 N N N -6.479 7.526 -15.137 8.458 2.309 0.600 H1 93C 28 93C H2 H2 H 0 1 N N N -6.161 8.280 -12.799 9.808 0.308 0.012 H2 93C 29 93C H3 H3 H 0 1 N N N -5.297 6.676 -11.115 8.666 -1.793 -0.572 H3 93C 30 93C H4 H4 H 0 1 N N N -7.841 -2.315 -17.012 -1.834 -1.544 0.742 H4 93C 31 93C H5 H5 H 0 1 N N N -4.273 0.383 -12.510 2.252 -2.348 -0.657 H5 93C 32 93C H6 H6 H 0 1 N N N -6.139 5.138 -15.699 5.980 2.121 0.586 H6 93C 33 93C H7 H7 H 0 1 N N N -8.372 -4.611 -17.725 -4.282 -1.705 0.562 H7 93C 34 93C H8 H8 H 0 1 N N N -6.098 -9.601 -18.240 -8.450 -1.073 -0.924 H8 93C 35 93C H9 H9 H 0 1 N N N -6.242 -8.712 -19.794 -8.694 -0.916 0.844 H9 93C 36 93C H10 H10 H 0 1 N N N -8.530 -8.604 -19.454 -8.955 1.229 -0.912 H10 93C 37 93C H11 H11 H 0 1 N N N -8.357 -9.327 -17.818 -8.433 1.430 0.794 H11 93C 38 93C H12 H12 H 0 1 N N N -8.390 -6.409 -18.640 -6.754 1.356 -1.731 H12 93C 39 93C H13 H13 H 0 1 N N N -8.971 -7.172 -17.121 -6.481 2.278 -0.222 H13 93C 40 93C H14 H14 H 0 1 N N N -4.801 -5.981 -15.820 -4.466 2.403 -0.612 H14 93C 41 93C H15 H15 H 0 1 N N N -4.281 -3.662 -15.137 -2.018 2.563 -0.435 H15 93C 42 93C H16 H16 H 0 1 N N N -6.491 -0.844 -16.056 0.030 1.435 0.578 H16 93C 43 93C H17 H17 H 0 1 N N N -5.887 1.003 -16.415 1.879 1.753 0.582 H17 93C 44 # 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 93C C24 C25 SING N N 1 93C C24 C23 SING N N 2 93C C25 C26 SING N N 3 93C O27 C23 DOUB N N 4 93C C23 N22 SING N N 5 93C C26 N22 SING N N 6 93C N22 C19 SING N N 7 93C C18 C19 DOUB Y N 8 93C C18 C17 SING Y N 9 93C C19 C20 SING Y N 10 93C C17 C16 DOUB Y N 11 93C C20 C21 DOUB Y N 12 93C C16 C21 SING Y N 13 93C C16 N15 SING N N 14 93C N15 C13 SING N N 15 93C C11 N12 DOUB Y N 16 93C C11 C10 SING Y N 17 93C N12 C7 SING Y N 18 93C C13 C10 SING N N 19 93C C13 O14 DOUB N N 20 93C C4 C5 DOUB Y N 21 93C C4 C3 SING Y N 22 93C C10 C9 DOUB Y N 23 93C C5 C6 SING Y N 24 93C C7 C3 SING N N 25 93C C7 N8 DOUB Y N 26 93C C3 N2 DOUB Y N 27 93C C9 N8 SING Y N 28 93C C6 C1 DOUB Y N 29 93C N2 C1 SING Y N 30 93C C5 H1 SING N N 31 93C C6 H2 SING N N 32 93C C1 H3 SING N N 33 93C C17 H4 SING N N 34 93C C9 H5 SING N N 35 93C C4 H6 SING N N 36 93C C18 H7 SING N N 37 93C C24 H8 SING N N 38 93C C24 H9 SING N N 39 93C C25 H10 SING N N 40 93C C25 H11 SING N N 41 93C C26 H12 SING N N 42 93C C26 H13 SING N N 43 93C C20 H14 SING N N 44 93C C21 H15 SING N N 45 93C N15 H16 SING N N 46 93C C11 H17 SING N N 47 # 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 93C SMILES ACDLabs 12.01 "c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4" 93C InChI InChI 1.03 "InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)" 93C InChIKey InChI 1.03 MYYXEGDPWAHVAZ-UHFFFAOYSA-N 93C SMILES_CANONICAL CACTVS 3.385 "O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)c4ccccn4)cc2" 93C SMILES CACTVS 3.385 "O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)c4ccccn4)cc2" 93C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2ncc(cn2)C(=O)Nc3ccc(cc3)N4CCCC4=O" 93C SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2ncc(cn2)C(=O)Nc3ccc(cc3)N4CCCC4=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 93C "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide" 93C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-2-pyridin-2-yl-pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93C "Create component" 2017-12-07 PDBJ 93C "Initial release" 2018-09-05 RCSB #