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 
# 
