data_6L4 # _chem_comp.id 6L4 _chem_comp.name "~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 370.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L4 _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 5JK3 _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 6L4 C10 C1 C 0 1 N N N -18.062 -51.398 -19.420 6.863 -2.124 -0.247 C10 6L4 1 6L4 C17 C2 C 0 1 Y N N -14.843 -51.718 -16.954 -2.463 0.417 -2.670 C17 6L4 2 6L4 C20 C3 C 0 1 Y N N -13.227 -52.904 -18.870 -3.497 -1.715 -1.230 C20 6L4 3 6L4 C21 C4 C 0 1 Y N N -12.690 -52.001 -17.966 -2.977 -0.617 -0.560 C21 6L4 4 6L4 C24 C5 C 0 1 N N N -9.334 -50.276 -18.972 -2.875 -1.709 3.006 C24 6L4 5 6L4 CL01 CL1 CL 0 0 N N N -11.114 -48.491 -14.745 -1.053 3.887 0.975 CL01 6L4 6 6L4 C02 C6 C 0 1 Y N N -12.722 -48.174 -15.448 -0.083 2.538 0.470 C02 6L4 7 6L4 C03 C7 C 0 1 Y N N -13.278 -46.904 -15.406 1.257 2.464 0.808 C03 6L4 8 6L4 N04 N1 N 0 1 Y N N -14.470 -46.692 -15.934 1.969 1.422 0.408 N04 6L4 9 6L4 C05 C8 C 0 1 Y N N -15.145 -47.672 -16.503 1.415 0.455 -0.309 C05 6L4 10 6L4 N06 N2 N 0 1 N N N -16.454 -47.364 -17.065 2.193 -0.619 -0.708 N06 6L4 11 6L4 C07 C9 C 0 1 Y N N -17.322 -48.366 -17.670 3.554 -0.674 -0.352 C07 6L4 12 6L4 C08 C10 C 0 1 Y N N -16.940 -49.523 -18.306 4.426 -1.663 -0.675 C08 6L4 13 6L4 N09 N3 N 0 1 Y N N -18.032 -50.131 -18.707 5.632 -1.336 -0.143 N09 6L4 14 6L4 N11 N4 N 0 1 Y N N -19.139 -49.402 -18.362 5.491 -0.112 0.524 N11 6L4 15 6L4 C12 C11 C 0 1 Y N N -18.711 -48.307 -17.722 4.251 0.287 0.395 C12 6L4 16 6L4 N13 N5 N 0 1 Y N N -14.653 -48.900 -16.565 0.136 0.489 -0.652 N13 6L4 17 6L4 C14 C12 C 0 1 Y N N -13.462 -49.185 -16.060 -0.638 1.502 -0.280 C14 6L4 18 6L4 O15 O1 O 0 1 N N N -12.910 -50.490 -16.102 -1.946 1.533 -0.634 O15 6L4 19 6L4 C16 C13 C 0 1 Y N N -13.496 -51.391 -17.011 -2.457 0.454 -1.285 C16 6L4 20 6L4 C18 C14 C 0 1 Y N N -15.386 -52.619 -17.860 -2.988 -0.678 -3.330 C18 6L4 21 6L4 C19 C15 C 0 1 Y N N -14.578 -53.214 -18.818 -3.504 -1.742 -2.611 C19 6L4 22 6L4 N22 N6 N 0 1 N N N -11.276 -51.673 -18.015 -2.968 -0.587 0.840 N22 6L4 23 6L4 C23 C16 C 0 1 N N N -10.817 -50.635 -18.920 -2.957 -1.740 1.538 C23 6L4 24 6L4 C25 C17 C 0 1 N N N -9.096 -48.904 -18.354 -2.864 -2.847 3.695 C25 6L4 25 6L4 O26 O2 O 0 1 N N N -11.591 -50.067 -19.607 -3.016 -2.805 0.954 O26 6L4 26 6L4 H1 H1 H 0 1 N N N -19.105 -51.674 -19.635 6.922 -2.818 0.591 H1 6L4 27 6L4 H2 H2 H 0 1 N N N -17.506 -51.300 -20.364 6.858 -2.683 -1.182 H2 6L4 28 6L4 H3 H3 H 0 1 N N N -17.597 -52.179 -18.800 7.725 -1.456 -0.227 H3 6L4 29 6L4 H4 H4 H 0 1 N N N -15.473 -51.269 -16.200 -2.061 1.246 -3.234 H4 6L4 30 6L4 H5 H5 H 0 1 N N N -12.594 -53.366 -19.614 -3.900 -2.547 -0.671 H5 6L4 31 6L4 H6 H6 H 0 1 N N N -8.562 -50.906 -19.388 -2.822 -0.763 3.524 H6 6L4 32 6L4 H8 H8 H 0 1 N N N -12.738 -46.091 -14.943 1.716 3.248 1.392 H8 6L4 33 6L4 H9 H9 H 0 1 N N N -16.773 -46.417 -17.034 1.800 -1.334 -1.233 H9 6L4 34 6L4 H10 H10 H 0 1 N N N -15.927 -49.869 -18.450 4.201 -2.549 -1.251 H10 6L4 35 6L4 H11 H11 H 0 1 N N N -19.332 -47.520 -17.319 3.835 1.197 0.800 H11 6L4 36 6L4 H12 H12 H 0 1 N N N -16.439 -52.857 -17.819 -2.996 -0.704 -4.409 H12 6L4 37 6L4 H13 H13 H 0 1 N N N -15.000 -53.917 -19.521 -3.909 -2.597 -3.131 H13 6L4 38 6L4 H14 H14 H 0 1 N N N -10.625 -52.158 -17.431 -2.970 0.263 1.307 H14 6L4 39 6L4 H15 H15 H 0 1 N N N -8.096 -48.497 -18.311 -2.803 -2.825 4.773 H15 6L4 40 6L4 H16 H16 H 0 1 N N N -9.927 -48.338 -17.959 -2.916 -3.793 3.177 H16 6L4 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 6L4 O26 C23 DOUB N N 1 6L4 C10 N09 SING N N 2 6L4 C24 C23 SING N N 3 6L4 C24 C25 DOUB N N 4 6L4 C23 N22 SING N N 5 6L4 C20 C19 DOUB Y N 6 6L4 C20 C21 SING Y N 7 6L4 C19 C18 SING Y N 8 6L4 N09 N11 SING Y N 9 6L4 N09 C08 SING Y N 10 6L4 N11 C12 DOUB Y N 11 6L4 C08 C07 DOUB Y N 12 6L4 N22 C21 SING N N 13 6L4 C21 C16 DOUB Y N 14 6L4 C18 C17 DOUB Y N 15 6L4 C12 C07 SING Y N 16 6L4 C07 N06 SING N N 17 6L4 N06 C05 SING N N 18 6L4 C16 C17 SING Y N 19 6L4 C16 O15 SING N N 20 6L4 N13 C05 DOUB Y N 21 6L4 N13 C14 SING Y N 22 6L4 C05 N04 SING Y N 23 6L4 O15 C14 SING N N 24 6L4 C14 C02 DOUB Y N 25 6L4 N04 C03 DOUB Y N 26 6L4 C02 C03 SING Y N 27 6L4 C02 CL01 SING N N 28 6L4 C10 H1 SING N N 29 6L4 C10 H2 SING N N 30 6L4 C10 H3 SING N N 31 6L4 C17 H4 SING N N 32 6L4 C20 H5 SING N N 33 6L4 C24 H6 SING N N 34 6L4 C03 H8 SING N N 35 6L4 N06 H9 SING N N 36 6L4 C08 H10 SING N N 37 6L4 C12 H11 SING N N 38 6L4 C18 H12 SING N N 39 6L4 C19 H13 SING N N 40 6L4 N22 H14 SING N N 41 6L4 C25 H15 SING N N 42 6L4 C25 H16 SING N N 43 # # 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 6L4 InChI InChI 1.03 "InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)" 6L4 InChIKey InChI 1.03 QXQGHCJUTRTRLJ-UHFFFAOYSA-N 6L4 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1" 6L4 SMILES CACTVS 3.385 "Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1" 6L4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl" 6L4 SMILES "OpenEye OEToolkits" 2.0.5 "Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=O)C=C)Cl" # _pdbx_chem_comp_identifier.comp_id 6L4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-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 6L4 "Create component" 2016-04-26 RCSB 6L4 "Modify synonyms" 2016-07-12 RCSB 6L4 "Initial release" 2017-02-15 RCSB 6L4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6L4 _pdbx_chem_comp_synonyms.name "N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##