data_C5W # _chem_comp.id C5W _chem_comp.name "2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-14 _chem_comp.pdbx_modified_date 2017-12-15 _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 476.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5W _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 6EYZ _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 C5W C20 C1 C 0 1 Y N N -8.252 -31.361 23.957 -1.293 0.848 -0.391 C20 C5W 1 C5W C21 C2 C 0 1 Y N N -6.960 -31.588 24.429 -0.444 1.937 -0.361 C21 C5W 2 C5W C22 C3 C 0 1 Y N N -6.384 -32.924 24.222 0.960 1.806 -0.791 C22 C5W 3 C5W C24 C4 C 0 1 Y N N -6.021 -34.964 23.795 3.010 2.277 -1.265 C24 C5W 4 C5W C26 C5 C 0 1 N N N -3.503 -35.004 24.502 3.861 0.012 -2.059 C26 C5W 5 C5W C28 C6 C 0 1 N N N -1.146 -35.055 23.994 5.366 0.380 -0.197 C28 C5W 6 C5W C29 C7 C 0 1 N N N -0.128 -35.145 22.869 6.027 -0.294 1.009 C29 C5W 7 C5W N30 N1 N 0 1 N N N -0.256 -34.004 21.942 6.874 -1.401 0.544 N30 C5W 8 C5W O10 O1 O 0 1 N N N -10.924 -30.792 19.543 -7.686 -2.330 0.643 O10 C5W 9 C5W C35 C8 C 0 1 N N N 0.798 -32.672 20.141 8.455 -3.172 1.146 C35 C5W 10 C5W C25 C9 C 0 1 Y N N -4.840 -34.450 24.156 2.826 0.970 -1.528 C25 C5W 11 C5W O02 O2 O 0 1 N N N -13.930 -29.314 21.900 -5.752 -3.653 -0.245 O02 C5W 12 C5W C06 C10 C 0 1 Y N N -10.248 -29.959 23.574 -3.497 -0.246 -0.038 C06 C5W 13 C5W C01 C11 C 0 1 N N N -14.905 -28.613 22.669 -5.091 -4.826 -0.723 C01 C5W 14 C5W C19 C12 C 0 1 Y N N -8.887 -30.121 24.119 -2.630 0.958 0.015 C19 C5W 15 C5W C03 C13 C 0 1 Y N N -12.735 -29.570 22.480 -5.015 -2.519 -0.172 C03 C5W 16 C5W C05 C14 C 0 1 Y N N -11.333 -29.497 24.296 -2.986 -1.464 -0.484 C05 C5W 17 C5W C41 C15 C 0 1 Y N N -6.936 -29.286 25.239 -2.372 3.307 0.525 C41 C5W 18 C5W C07 C16 C 0 1 Y N N -10.453 -30.242 22.231 -4.831 -0.173 0.364 C07 C5W 19 C5W C34 C17 C 0 1 N N N 2.061 -34.594 21.127 8.472 -0.984 2.352 C34 C5W 20 C5W C33 C18 C 0 1 N N N 0.676 -34.036 20.793 7.586 -2.026 1.668 C33 C5W 21 C5W C37 C19 C 0 1 Y N N -6.306 -30.528 25.078 -0.964 3.226 0.106 C37 C5W 22 C5W N39 N2 N 0 1 Y N N -4.868 -29.173 26.158 -1.401 5.285 0.742 N39 C5W 23 C5W C38 C20 C 0 1 Y N N -5.032 -30.390 25.673 -0.433 4.485 0.269 C38 C5W 24 C5W C31 C21 C 0 1 N N N -1.636 -33.885 21.447 6.081 -2.394 -0.194 C31 C5W 25 C5W O36 O3 O 0 1 Y N N -5.051 -33.108 24.410 1.543 0.679 -1.236 O36 C5W 26 C5W C32 C22 C 0 1 N N N -2.617 -33.810 22.598 5.420 -1.721 -1.399 C32 C5W 27 C5W C09 C23 C 0 1 N N N -11.835 -30.297 20.200 -7.022 -1.315 0.707 C09 C5W 28 C5W N27 N3 N 0 1 N N N -2.503 -34.997 23.443 4.573 -0.613 -0.935 N27 C5W 29 C5W C42 C24 C 0 1 Y N N -8.228 -29.067 24.763 -3.167 2.145 0.461 C42 C5W 30 C5W N40 N4 N 0 1 Y N N -6.022 -28.496 25.899 -2.586 4.557 0.896 N40 C5W 31 C5W N23 N5 N 0 1 Y N N -7.006 -34.000 23.857 1.850 2.772 -0.809 N23 C5W 32 C5W N04 N6 N 0 1 Y N N -12.549 -29.306 23.768 -3.744 -2.540 -0.537 N04 C5W 33 C5W C08 C25 C 0 1 Y N N -11.696 -30.053 21.644 -5.606 -1.334 0.295 C08 C5W 34 C5W H1 H1 H 0 1 N N N -8.777 -32.160 23.454 -0.920 -0.105 -0.738 H1 C5W 35 C5W H2 H2 H 0 1 N N N -6.181 -35.990 23.497 3.930 2.829 -1.393 H2 C5W 36 C5W H3 H3 H 0 1 N N N -3.646 -36.047 24.820 3.371 -0.760 -2.652 H3 C5W 37 C5W H4 H4 H 0 1 N N N -3.105 -34.416 25.342 4.572 0.554 -2.683 H4 C5W 38 C5W H5 H5 H 0 1 N N N -1.053 -35.940 24.640 4.715 1.183 0.147 H5 C5W 39 C5W H6 H6 H 0 1 N N N -0.955 -34.148 24.586 6.135 0.790 -0.851 H6 C5W 40 C5W H7 H7 H 0 1 N N N -0.290 -36.080 22.312 6.639 0.434 1.541 H7 C5W 41 C5W H8 H8 H 0 1 N N N 0.884 -35.146 23.300 5.257 -0.680 1.677 H8 C5W 42 C5W H10 H10 H 0 1 N N N -0.205 -32.286 19.908 8.983 -3.635 1.979 H10 C5W 43 C5W H11 H11 H 0 1 N N N 1.306 -31.981 20.830 7.824 -3.914 0.658 H11 C5W 44 C5W H12 H12 H 0 1 N N N 1.382 -32.760 19.213 9.178 -2.782 0.429 H12 C5W 45 C5W H13 H13 H 0 1 N N N -15.818 -28.479 22.070 -5.793 -5.660 -0.732 H13 C5W 46 C5W H14 H14 H 0 1 N N N -15.142 -29.191 23.575 -4.724 -4.650 -1.734 H14 C5W 47 C5W H15 H15 H 0 1 N N N -14.507 -27.628 22.956 -4.253 -5.064 -0.068 H15 C5W 48 C5W H16 H16 H 0 1 N N N -11.192 -29.278 25.344 -1.952 -1.526 -0.792 H16 C5W 49 C5W H17 H17 H 0 1 N N N -9.634 -30.615 21.634 -5.253 0.755 0.718 H17 C5W 50 C5W H18 H18 H 0 1 N N N 1.955 -35.582 21.599 9.000 -1.447 3.186 H18 C5W 51 C5W H19 H19 H 0 1 N N N 2.650 -34.690 20.203 9.195 -0.594 1.636 H19 C5W 52 C5W H20 H20 H 0 1 N N N 2.574 -33.911 21.820 7.853 -0.168 2.724 H20 C5W 53 C5W H21 H21 H 0 1 N N N 0.240 -34.709 20.040 6.863 -2.415 2.384 H21 C5W 54 C5W H22 H22 H 0 1 N N N -4.057 -28.818 26.623 -1.294 6.227 0.945 H22 C5W 55 C5W H23 H23 H 0 1 N N N -4.292 -31.175 25.724 0.585 4.777 0.054 H23 C5W 56 C5W H24 H24 H 0 1 N N N -1.723 -32.972 20.839 6.732 -3.197 -0.538 H24 C5W 57 C5W H25 H25 H 0 1 N N N -1.874 -34.762 20.828 5.311 -2.804 0.461 H25 C5W 58 C5W H26 H26 H 0 1 N N N -2.402 -32.915 23.200 6.190 -1.334 -2.067 H26 C5W 59 C5W H27 H27 H 0 1 N N N -3.640 -33.746 22.199 4.807 -2.448 -1.932 H27 C5W 60 C5W H30 H30 H 0 1 N N N -8.709 -28.108 24.888 -4.203 2.186 0.764 H30 C5W 61 C5W O1 O4 O 0 1 N Y N -12.983 -29.940 19.618 -7.578 -0.172 1.153 O1 C5W 62 C5W H9 H9 H 0 1 N N N -12.941 -30.133 18.689 -8.509 -0.209 1.412 H9 C5W 63 # 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 C5W O10 C09 DOUB N N 1 C5W C35 C33 SING N N 2 C5W C09 C08 SING N N 3 C5W C33 C34 SING N N 4 C5W C33 N30 SING N N 5 C5W C31 N30 SING N N 6 C5W C31 C32 SING N N 7 C5W C08 C07 DOUB Y N 8 C5W C08 C03 SING Y N 9 C5W O02 C03 SING N N 10 C5W O02 C01 SING N N 11 C5W N30 C29 SING N N 12 C5W C07 C06 SING Y N 13 C5W C03 N04 DOUB Y N 14 C5W C32 N27 SING N N 15 C5W C29 C28 SING N N 16 C5W N27 C28 SING N N 17 C5W N27 C26 SING N N 18 C5W C06 C19 SING N N 19 C5W C06 C05 DOUB Y N 20 C5W N04 C05 SING Y N 21 C5W C24 N23 SING Y N 22 C5W C24 C25 DOUB Y N 23 C5W N23 C22 DOUB Y N 24 C5W C20 C19 SING Y N 25 C5W C20 C21 DOUB Y N 26 C5W C19 C42 DOUB Y N 27 C5W C25 O36 SING Y N 28 C5W C25 C26 SING N N 29 C5W C22 O36 SING Y N 30 C5W C22 C21 SING N N 31 C5W C21 C37 SING Y N 32 C5W C42 C41 SING Y N 33 C5W C37 C41 SING Y N 34 C5W C37 C38 DOUB Y N 35 C5W C41 N40 DOUB Y N 36 C5W C38 N39 SING Y N 37 C5W N40 N39 SING Y N 38 C5W C20 H1 SING N N 39 C5W C24 H2 SING N N 40 C5W C26 H3 SING N N 41 C5W C26 H4 SING N N 42 C5W C28 H5 SING N N 43 C5W C28 H6 SING N N 44 C5W C29 H7 SING N N 45 C5W C29 H8 SING N N 46 C5W C35 H10 SING N N 47 C5W C35 H11 SING N N 48 C5W C35 H12 SING N N 49 C5W C01 H13 SING N N 50 C5W C01 H14 SING N N 51 C5W C01 H15 SING N N 52 C5W C05 H16 SING N N 53 C5W C07 H17 SING N N 54 C5W C34 H18 SING N N 55 C5W C34 H19 SING N N 56 C5W C34 H20 SING N N 57 C5W C33 H21 SING N N 58 C5W N39 H22 SING N N 59 C5W C38 H23 SING N N 60 C5W C31 H24 SING N N 61 C5W C31 H25 SING N N 62 C5W C32 H26 SING N N 63 C5W C32 H27 SING N N 64 C5W C42 H30 SING N N 65 C5W C09 O1 SING N N 66 C5W O1 H9 SING N N 67 # 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 C5W InChI InChI 1.03 "InChI=1S/C25H28N6O4/c1-15(2)31-6-4-30(5-7-31)14-18-12-27-24(35-18)19-8-16(10-22-21(19)13-28-29-22)17-9-20(25(32)33)23(34-3)26-11-17/h8-13,15H,4-7,14H2,1-3H3,(H,28,29)(H,32,33)" C5W InChIKey InChI 1.03 CPVGTJFGSVAPTE-UHFFFAOYSA-N C5W SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4" C5W SMILES CACTVS 3.385 "COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc(CN5CCN(CC5)C(C)C)cn4" C5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)O" C5W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)C(=O)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 C5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C5W "Create component" 2017-11-14 RCSB C5W "Modify leaving atom flag" 2017-11-14 RCSB C5W "Initial release" 2017-12-20 RCSB #