data_56G # _chem_comp.id 56G _chem_comp.name "N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2015-09-04 _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 434.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56G _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 5D11 _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 56G C4 C1 C 0 1 Y N N -12.773 -39.641 5.162 1.867 -0.922 0.502 C4 56G 1 56G C5 C2 C 0 1 Y N N -13.012 -38.417 5.809 1.703 0.453 0.356 C5 56G 2 56G C6 C3 C 0 1 Y N N -12.016 -37.764 6.497 0.445 0.998 0.591 C6 56G 3 56G N1 N1 N 0 1 Y N N -10.851 -38.378 6.540 -0.554 0.192 0.946 N1 56G 4 56G N3 N2 N 0 1 Y N N -11.531 -40.165 5.256 0.821 -1.664 0.859 N3 56G 5 56G CAN C4 C 0 1 N N N -15.142 -39.945 4.540 3.594 -1.195 -1.075 CAN 56G 6 56G CAL C5 C 0 1 N N N -15.711 -40.101 3.309 4.989 -1.796 -1.259 CAL 56G 7 56G NBE N3 N 0 1 N N N -15.694 -41.528 2.883 4.925 -3.249 -1.052 NBE 56G 8 56G CAC C6 C 0 1 N N N -16.602 -41.708 1.697 6.232 -3.874 -1.295 CAC 56G 9 56G CAM C7 C 0 1 N N N -14.388 -42.123 2.679 4.433 -3.565 0.296 CAM 56G 10 56G CAO C8 C 0 1 N N N -13.396 -41.646 3.791 3.037 -2.964 0.480 CAO 56G 11 56G NBF N4 N 0 1 N N N -13.737 -40.317 4.461 3.101 -1.510 0.273 NBF 56G 12 56G NAT N5 N 0 1 N N N -12.259 -36.564 7.160 0.234 2.362 0.458 NAT 56G 13 56G CBA C9 C 0 1 Y N N -11.307 -35.877 7.900 1.315 3.218 0.212 CBA 56G 14 56G CAI C10 C 0 1 Y N N -10.040 -36.184 8.264 1.262 4.620 0.156 CAI 56G 15 56G CAX C11 C 0 1 Y N N -9.595 -35.139 8.973 2.510 5.072 -0.102 CAX 56G 16 56G CAB C12 C 0 1 N N N -8.222 -34.963 9.618 2.918 6.516 -0.246 CAB 56G 17 56G NAU N6 N 0 1 Y N N -10.514 -34.212 9.026 3.326 4.002 -0.206 NAU 56G 18 56G NAP N7 N 0 1 Y N N -11.522 -34.646 8.402 2.557 2.849 -0.001 NAP 56G 19 56G C2 C13 C 0 1 Y N N -10.569 -39.542 5.978 -0.361 -1.110 1.075 C2 56G 20 56G OAV O1 O 0 1 N N N -9.279 -39.977 6.172 -1.402 -1.898 1.437 OAV 56G 21 56G CAZ C14 C 0 1 Y N N -8.986 -41.024 5.340 -2.628 -1.324 1.548 CAZ 56G 22 56G CAH C15 C 0 1 Y N N -8.542 -40.786 4.029 -3.265 -0.826 0.423 CAH 56G 23 56G CAG C16 C 0 1 Y N N -9.147 -42.339 5.791 -3.247 -1.240 2.788 CAG 56G 24 56G CAE C17 C 0 1 Y N N -8.861 -43.396 4.917 -4.494 -0.657 2.903 CAE 56G 25 56G CAF C18 C 0 1 Y N N -8.409 -43.171 3.606 -5.130 -0.155 1.784 CAF 56G 26 56G CAY C19 C 0 1 Y N N -8.286 -41.862 3.130 -4.521 -0.245 0.539 CAY 56G 27 56G NAS N8 N 0 1 N N N -7.817 -41.820 1.860 -5.165 0.263 -0.594 NAS 56G 28 56G CAW C20 C 0 1 N N N -6.927 -40.934 1.442 -5.019 -0.352 -1.785 CAW 56G 29 56G OAD O2 O 0 1 N N N -6.655 -39.893 2.021 -4.415 -1.405 -1.855 OAD 56G 30 56G CAK C21 C 0 1 N N N -6.270 -41.276 0.131 -5.590 0.251 -2.998 CAK 56G 31 56G CAA C22 C 0 1 N N N -6.535 -40.221 -0.918 -5.446 -0.355 -4.173 CAA 56G 32 56G H1 H1 H 0 1 N N N -13.999 -37.980 5.765 2.533 1.081 0.067 H1 56G 33 56G H2 H2 H 0 1 N N N -15.229 -38.895 4.856 3.644 -0.113 -1.199 H2 56G 34 56G H3 H3 H 0 1 N N N -15.655 -40.591 5.268 2.916 -1.615 -1.818 H3 56G 35 56G H4 H4 H 0 1 N N N -15.151 -39.501 2.576 5.344 -1.587 -2.269 H4 56G 36 56G H5 H5 H 0 1 N N N -16.753 -39.751 3.349 5.674 -1.355 -0.535 H5 56G 37 56G H7 H7 H 0 1 N N N -17.575 -41.239 1.905 6.968 -3.455 -0.608 H7 56G 38 56G H8 H8 H 0 1 N N N -16.149 -41.235 0.813 6.156 -4.949 -1.135 H8 56G 39 56G H9 H9 H 0 1 N N N -16.746 -42.782 1.505 6.542 -3.680 -2.322 H9 56G 40 56G H10 H10 H 0 1 N N N -14.478 -43.219 2.718 4.382 -4.647 0.420 H10 56G 41 56G H11 H11 H 0 1 N N N -14.002 -41.822 1.694 5.111 -3.144 1.038 H11 56G 42 56G H12 H12 H 0 1 N N N -13.367 -42.420 4.572 2.353 -3.405 -0.245 H12 56G 43 56G H13 H13 H 0 1 N N N -12.400 -41.548 3.335 2.682 -3.172 1.489 H13 56G 44 56G H14 H14 H 0 1 N N N -13.177 -36.173 7.099 -0.663 2.724 0.535 H14 56G 45 56G H15 H15 H 0 1 N N N -9.498 -37.088 8.030 0.381 5.229 0.295 H15 56G 46 56G H16 H16 H 0 1 N N N -7.534 -34.498 8.897 3.208 6.911 0.727 H16 56G 47 56G H17 H17 H 0 1 N N N -8.314 -34.319 10.505 3.761 6.588 -0.933 H17 56G 48 56G H18 H18 H 0 1 N N N -7.829 -35.946 9.917 2.080 7.093 -0.637 H18 56G 49 56G H19 H19 H 0 1 N N N -10.434 -33.323 9.477 4.278 4.027 -0.388 H19 56G 50 56G H20 H20 H 0 1 N N N -8.392 -39.770 3.696 -2.786 -0.889 -0.543 H20 56G 51 56G H21 H21 H 0 1 N N N -9.486 -42.536 6.797 -2.752 -1.632 3.665 H21 56G 52 56G H22 H22 H 0 1 N N N -8.992 -44.412 5.261 -4.973 -0.594 3.869 H22 56G 53 56G H23 H23 H 0 1 N N N -8.158 -44.006 2.968 -6.105 0.300 1.876 H23 56G 54 56G H24 H24 H 0 1 N N N -8.161 -42.493 1.205 -5.716 1.058 -0.523 H24 56G 55 56G H25 H25 H 0 1 N N N -5.682 -42.166 -0.039 -6.126 1.187 -2.935 H25 56G 56 56G H27 H27 H 0 1 N N N -6.125 -40.332 -1.911 -4.910 -1.291 -4.236 H27 56G 57 56G H28 H28 H 0 1 N N N -7.134 -39.356 -0.675 -5.866 0.088 -5.064 H28 56G 58 # 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 56G CAA CAK DOUB N N 1 56G CAK CAW SING N N 2 56G CAW NAS SING N N 3 56G CAW OAD DOUB N N 4 56G CAC NBE SING N N 5 56G NAS CAY SING N N 6 56G CAM NBE SING N N 7 56G CAM CAO SING N N 8 56G NBE CAL SING N N 9 56G CAY CAF DOUB Y N 10 56G CAY CAH SING Y N 11 56G CAL CAN SING N N 12 56G CAF CAE SING Y N 13 56G CAO NBF SING N N 14 56G CAH CAZ DOUB Y N 15 56G NBF CAN SING N N 16 56G NBF C4 SING N N 17 56G CAE CAG DOUB Y N 18 56G C4 N3 DOUB Y N 19 56G C4 C5 SING Y N 20 56G N3 C2 SING Y N 21 56G CAZ CAG SING Y N 22 56G CAZ OAV SING N N 23 56G C5 C6 DOUB Y N 24 56G C2 OAV SING N N 25 56G C2 N1 DOUB Y N 26 56G C6 N1 SING Y N 27 56G C6 NAT SING N N 28 56G NAT CBA SING N N 29 56G CBA CAI SING Y N 30 56G CBA NAP DOUB Y N 31 56G CAI CAX DOUB Y N 32 56G NAP NAU SING Y N 33 56G CAX NAU SING Y N 34 56G CAX CAB SING N N 35 56G C5 H1 SING N N 36 56G CAN H2 SING N N 37 56G CAN H3 SING N N 38 56G CAL H4 SING N N 39 56G CAL H5 SING N N 40 56G CAC H7 SING N N 41 56G CAC H8 SING N N 42 56G CAC H9 SING N N 43 56G CAM H10 SING N N 44 56G CAM H11 SING N N 45 56G CAO H12 SING N N 46 56G CAO H13 SING N N 47 56G NAT H14 SING N N 48 56G CAI H15 SING N N 49 56G CAB H16 SING N N 50 56G CAB H17 SING N N 51 56G CAB H18 SING N N 52 56G NAU H19 SING N N 53 56G CAH H20 SING N N 54 56G CAG H21 SING N N 55 56G CAE H22 SING N N 56 56G CAF H23 SING N N 57 56G NAS H24 SING N N 58 56G CAK H25 SING N N 59 56G CAA H27 SING N N 60 56G CAA H28 SING N N 61 # 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 56G SMILES ACDLabs 12.01 "c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4" 56G InChI InChI 1.03 "InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)" 56G InChIKey InChI 1.03 PSWJMRDJPWAQDI-UHFFFAOYSA-N 56G SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2" 56G SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2" 56G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C" 56G SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)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 56G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide" 56G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56G "Create component" 2015-08-04 EBI 56G "Initial release" 2015-09-09 RCSB #