data_W2K # _chem_comp.id W2K _chem_comp.name "4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-24 _chem_comp.pdbx_modified_date 2015-04-03 _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 389.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W2K _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 4CV9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 W2K O1 O1 O 0 1 N N N 0.050 -17.852 -45.847 -0.603 1.919 1.180 O1 W2K 1 W2K C5 C5 C 0 1 N N N -0.441 -18.458 -46.847 -0.206 1.089 0.385 C5 W2K 2 W2K C4 C4 C 0 1 Y N N -1.187 -17.686 -47.886 1.209 0.671 0.400 C4 W2K 3 W2K C3 C3 C 0 1 Y N N -1.371 -16.302 -47.704 2.094 1.228 1.328 C3 W2K 4 W2K C2 C2 C 0 1 Y N N -1.982 -15.535 -48.684 3.412 0.836 1.340 C2 W2K 5 W2K C16 C16 C 0 1 Y N N -1.629 -18.329 -49.060 1.666 -0.288 -0.508 C16 W2K 6 W2K C17 C17 C 0 1 Y N N -2.252 -17.559 -50.079 2.986 -0.676 -0.491 C17 W2K 7 W2K C1 C1 C 0 1 Y N N -2.437 -16.123 -49.902 3.866 -0.115 0.430 C1 W2K 8 W2K N N N 0 1 N N N -3.016 -15.204 -50.873 5.199 -0.509 0.445 N W2K 9 W2K C18 C18 C 0 1 N N N -4.001 -15.727 -51.839 5.462 -1.516 -0.593 C18 W2K 10 W2K C19 C19 C 0 1 N N N -4.283 -14.712 -52.932 6.917 -1.980 -0.492 C19 W2K 11 W2K N4 N4 N 0 1 N N N -4.622 -13.411 -52.356 7.810 -0.823 -0.646 N4 W2K 12 W2K C21 C21 C 0 1 N N N -5.025 -12.478 -53.399 9.219 -1.240 -0.631 C21 W2K 13 W2K C20 C20 C 0 1 N N N -3.478 -12.893 -51.611 7.547 0.183 0.392 C20 W2K 14 W2K C C C 0 1 N N N -3.144 -13.797 -50.438 6.092 0.648 0.291 C W2K 15 W2K N1 N1 N 0 1 N N N -0.303 -19.871 -47.071 -1.059 0.547 -0.506 N1 W2K 16 W2K C6 C6 C 0 1 N N N 0.358 -20.773 -46.204 -2.422 0.864 -0.454 C6 W2K 17 W2K C10 C10 C 0 1 N N N 0.144 -22.202 -46.574 -2.849 2.204 -0.597 C10 W2K 18 W2K O O O 0 1 N N N -0.520 -22.576 -47.566 -2.027 3.089 -0.768 O W2K 19 W2K N2 N2 N 0 1 N N N 0.657 -23.195 -45.689 -4.160 2.506 -0.547 N2 W2K 20 W2K C9 C9 C 0 1 N N N 1.315 -22.865 -44.502 -5.092 1.538 -0.358 C9 W2K 21 W2K C8 C8 C 0 1 N N N 1.521 -21.522 -44.174 -4.720 0.232 -0.215 C8 W2K 22 W2K C7 C7 C 0 1 N N N 1.033 -20.467 -45.052 -3.353 -0.118 -0.269 C7 W2K 23 W2K C11 C11 C 0 1 Y N N 2.272 -21.153 -42.955 -5.749 -0.816 -0.008 C11 W2K 24 W2K C15 C15 C 0 1 Y N N 2.807 -19.836 -42.814 -6.685 -1.109 -1.005 C15 W2K 25 W2K C14 C14 C 0 1 Y N N 3.491 -19.521 -41.619 -7.625 -2.092 -0.772 C14 W2K 26 W2K N3 N3 N 0 1 Y N N 3.660 -20.434 -40.595 -7.648 -2.750 0.372 N3 W2K 27 W2K C13 C13 C 0 1 Y N N 3.144 -21.705 -40.753 -6.783 -2.503 1.338 C13 W2K 28 W2K C12 C12 C 0 1 Y N N 2.448 -22.094 -41.908 -5.807 -1.541 1.186 C12 W2K 29 W2K H3 H3 H 0 1 N N N -1.033 -15.833 -46.792 1.743 1.966 2.034 H3 W2K 30 W2K H16 H16 H 0 1 N N N -1.496 -19.394 -49.183 0.983 -0.724 -1.223 H16 W2K 31 W2K H2 H2 H 0 1 N N N -2.116 -14.475 -48.523 4.097 1.266 2.057 H2 W2K 32 W2K H17 H17 H 0 1 N N N -2.589 -18.038 -50.986 3.339 -1.417 -1.193 H17 W2K 33 W2K H181 H181 H 0 0 N N N -3.604 -16.646 -52.295 4.798 -2.368 -0.450 H181 W2K 34 W2K H182 H182 H 0 0 N N N -4.938 -15.955 -51.310 5.288 -1.079 -1.576 H182 W2K 35 W2K HC1 HC1 H 0 1 N N N -3.945 -13.724 -49.688 5.924 1.110 -0.682 HC1 W2K 36 W2K HC2 HC2 H 0 1 N N N -2.193 -13.471 -49.992 5.887 1.373 1.078 HC2 W2K 37 W2K H191 H191 H 0 0 N N N -3.389 -14.605 -53.564 7.085 -2.442 0.481 H191 W2K 38 W2K H192 H192 H 0 0 N N N -5.125 -15.066 -53.545 7.123 -2.706 -1.280 H192 W2K 39 W2K H211 H211 H 0 0 N N N -5.275 -11.507 -52.946 9.401 -1.934 -1.451 H211 W2K 40 W2K H212 H212 H 0 0 N N N -4.199 -12.347 -54.113 9.858 -0.364 -0.747 H212 W2K 41 W2K H213 H213 H 0 0 N N N -5.905 -12.875 -53.926 9.442 -1.730 0.317 H213 W2K 42 W2K H201 H201 H 0 0 N N N -2.608 -12.835 -52.281 7.722 -0.254 1.375 H201 W2K 43 W2K H202 H202 H 0 0 N N N -3.718 -11.888 -51.235 8.212 1.035 0.249 H202 W2K 44 W2K H7 H7 H 0 1 N N N 1.205 -19.433 -44.792 -3.048 -1.148 -0.161 H7 W2K 45 W2K H9 H9 H 0 1 N N N 1.663 -23.644 -43.840 -6.138 1.803 -0.321 H9 W2K 46 W2K H15 H15 H 0 1 N N N 2.692 -19.102 -43.598 -6.673 -0.575 -1.943 H15 W2K 47 W2K H12 H12 H 0 1 N N N 2.052 -23.095 -41.998 -5.100 -1.347 1.979 H12 W2K 48 W2K H14 H14 H 0 1 N N N 3.898 -18.528 -41.501 -8.352 -2.326 -1.535 H14 W2K 49 W2K H13 H13 H 0 1 N N N 3.281 -22.425 -39.960 -6.838 -3.065 2.258 H13 W2K 50 W2K HN2 HN2 H 0 1 N N N 0.542 -24.160 -45.926 -4.442 3.428 -0.646 HN2 W2K 51 W2K HN1 HN1 H 0 1 N N N -0.706 -20.246 -47.906 -0.729 -0.064 -1.184 HN1 W2K 52 # 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 W2K O1 C5 DOUB N N 1 W2K C5 C4 SING N N 2 W2K C5 N1 SING N N 3 W2K C4 C3 SING Y N 4 W2K C4 C16 DOUB Y N 5 W2K C3 C2 DOUB Y N 6 W2K C2 C1 SING Y N 7 W2K C16 C17 SING Y N 8 W2K C17 C1 DOUB Y N 9 W2K C1 N SING N N 10 W2K N C18 SING N N 11 W2K N C SING N N 12 W2K C18 C19 SING N N 13 W2K C19 N4 SING N N 14 W2K N4 C21 SING N N 15 W2K N4 C20 SING N N 16 W2K C20 C SING N N 17 W2K N1 C6 SING N N 18 W2K C6 C10 SING N N 19 W2K C6 C7 DOUB N N 20 W2K C10 O DOUB N N 21 W2K C10 N2 SING N N 22 W2K N2 C9 SING N N 23 W2K C9 C8 DOUB N N 24 W2K C8 C7 SING N N 25 W2K C8 C11 SING N N 26 W2K C11 C15 DOUB Y N 27 W2K C11 C12 SING Y N 28 W2K C15 C14 SING Y N 29 W2K C14 N3 DOUB Y N 30 W2K N3 C13 SING Y N 31 W2K C13 C12 DOUB Y N 32 W2K C3 H3 SING N N 33 W2K C16 H16 SING N N 34 W2K C2 H2 SING N N 35 W2K C17 H17 SING N N 36 W2K C18 H181 SING N N 37 W2K C18 H182 SING N N 38 W2K C HC1 SING N N 39 W2K C HC2 SING N N 40 W2K C19 H191 SING N N 41 W2K C19 H192 SING N N 42 W2K C21 H211 SING N N 43 W2K C21 H212 SING N N 44 W2K C21 H213 SING N N 45 W2K C20 H201 SING N N 46 W2K C20 H202 SING N N 47 W2K C7 H7 SING N N 48 W2K C9 H9 SING N N 49 W2K C15 H15 SING N N 50 W2K C12 H12 SING N N 51 W2K C14 H14 SING N N 52 W2K C13 H13 SING N N 53 W2K N2 HN2 SING N N 54 W2K N1 HN1 SING N N 55 # 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 W2K SMILES ACDLabs 12.01 "O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCN(C)CC4" W2K InChI InChI 1.03 "InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)19-4-2-17(3-5-19)21(28)25-20-14-18(15-24-22(20)29)16-6-8-23-9-7-16/h2-9,14-15H,10-13H2,1H3,(H,24,29)(H,25,28)" W2K InChIKey InChI 1.03 GPWFEKSGAWXQOP-UHFFFAOYSA-N W2K SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4" W2K SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4" W2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4" W2K SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4" # 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 W2K "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-methylpiperazin-1-yl)-N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide" W2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-methylpiperazin-1-yl)-N-(2-oxidanylidene-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W2K "Create component" 2014-03-24 EBI W2K "Initial release" 2015-04-08 RCSB #