data_P30
# 
_chem_comp.id                                    P30 
_chem_comp.name                                  "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Quizartinib; PLX3397" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-14 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        560.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P30 
_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        4RT7 
_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 
P30 N1  N1  N 0 1 N N N -36.617 10.466 -7.121  -7.711  -1.723 0.764  N1  P30 1  
P30 C3  C3  C 0 1 N N N -37.352 10.724 -8.259  -6.435  -1.347 0.553  C3  P30 2  
P30 O4  O4  O 0 1 N N N -36.891 11.347 -9.214  -6.179  -0.190 0.282  O4  P30 3  
P30 N5  N5  N 0 1 N N N -38.659 10.266 -8.362  -5.441  -2.253 0.643  N5  P30 4  
P30 C7  C7  C 0 1 Y N N -39.483 10.489 -9.490  -4.130  -1.889 0.316  C7  P30 5  
P30 C8  C8  C 0 1 Y N N -41.253 11.607 -10.720 -1.769  -2.105 0.673  C8  P30 6  
P30 C10 C10 C 0 1 Y N N -40.506 11.438 -9.543  -3.061  -2.462 0.994  C10 P30 7  
P30 C12 C12 C 0 1 Y N N -40.998 10.853 -11.867 -1.534  -1.168 -0.332 C12 P30 8  
P30 C13 C13 C 0 1 Y N N -39.222 9.742  -10.647 -3.899  -0.959 -0.690 C13 P30 9  
P30 C15 C15 C 0 1 Y N N -39.967 9.906  -11.825 -2.608  -0.598 -1.014 C15 P30 10 
P30 C17 C17 C 0 1 Y N N -41.798 11.082 -13.055 -0.145  -0.781 -0.678 C17 P30 11 
P30 C18 C18 C 0 1 Y N N -41.946 10.276 -14.177 0.982   -1.257 -0.096 C18 P30 12 
P30 N20 N20 N 0 1 Y N N -42.795 10.981 -14.982 2.059   -0.635 -0.717 N20 P30 13 
P30 C21 C21 C 0 1 Y N N -43.105 12.137 -14.343 1.528   0.191  -1.651 C21 P30 14 
P30 N22 N22 N 0 1 Y N N -42.529 12.248 -13.188 0.218   0.100  -1.632 N22 P30 15 
P30 S23 S23 S 0 1 Y N N -44.184 13.163 -15.225 2.883   0.996  -2.456 S23 P30 16 
P30 C24 C24 C 0 1 Y N N -43.387 10.806 -16.228 3.454   -0.653 -0.612 C24 P30 17 
P30 C25 C25 C 0 1 Y N N -44.192 11.922 -16.524 4.127   0.183  -1.498 C25 P30 18 
P30 C26 C26 C 0 1 Y N N -43.237 9.725  -17.075 4.223   -1.423 0.274  C26 P30 19 
P30 C28 C28 C 0 1 Y N N -43.946 9.801  -18.275 5.595   -1.339 0.268  C28 P30 20 
P30 C30 C30 C 0 1 Y N N -44.887 11.988 -17.710 5.510   0.267  -1.507 C30 P30 21 
P30 C32 C32 C 0 1 Y N N -44.763 10.915 -18.596 6.251   -0.492 -0.616 C32 P30 22 
P30 O33 O33 O 0 1 N N N -45.391 10.828 -19.815 7.609   -0.416 -0.614 O33 P30 23 
P30 C34 C34 C 0 1 N N N -46.235 11.913 -20.212 8.303   -1.238 0.326  C34 P30 24 
P30 C37 C37 C 0 1 N N N -46.710 11.604 -21.634 9.810   -1.019 0.179  C37 P30 25 
P30 N40 N40 N 0 1 N N N -45.606 11.623 -22.604 10.142  0.363  0.552  N40 P30 26 
P30 C41 C41 C 0 1 N N N -45.962 12.276 -23.883 11.533  0.683  0.202  C41 P30 27 
P30 C44 C44 C 0 1 N N N -46.807 11.367 -24.776 11.818  2.146  0.552  C44 P30 28 
P30 O47 O47 O 0 1 N N N -46.208 10.079 -24.907 11.546  2.361  1.939  O47 P30 29 
P30 C48 C48 C 0 1 N N N -46.037 9.445  -23.643 10.200  2.059  2.315  C48 P30 30 
P30 C51 C51 C 0 1 N N N -45.052 10.269 -22.827 9.899   0.595  1.983  C51 P30 31 
P30 C54 C54 C 0 1 Y N N -35.308 10.900 -6.917  -8.739  -0.785 0.671  C54 P30 32 
P30 N55 N55 N 0 1 Y N N -34.567 10.382 -5.939  -10.017 -1.002 0.844  N55 P30 33 
P30 O56 O56 O 0 1 Y N N -33.361 11.039 -5.992  -10.661 0.011  0.697  O56 P30 34 
P30 C57 C57 C 0 1 Y N N -33.347 11.969 -6.990  -9.879  1.059  0.401  C57 P30 35 
P30 C58 C58 C 0 1 Y N N -34.581 11.913 -7.597  -8.608  0.598  0.377  C58 P30 36 
P30 C60 C60 C 0 1 N N N -32.099 12.793 -7.187  -10.328 2.476  0.152  C60 P30 37 
P30 C61 C61 C 0 1 N N N -32.138 13.464 -8.569  -9.673  3.406  1.175  C61 P30 38 
P30 C65 C65 C 0 1 N N N -30.842 11.928 -7.037  -9.916  2.899  -1.260 C65 P30 39 
P30 C69 C69 C 0 1 N N N -32.088 13.925 -6.158  -11.849 2.560  0.286  C69 P30 40 
P30 H1  H1  H 0 1 N N N -37.051 9.933  -6.395  -7.916  -2.648 0.976  H1  P30 41 
P30 H2  H2  H 0 1 N N N -39.039 9.749  -7.595  -5.635  -3.158 0.934  H2  P30 42 
P30 H3  H3  H 0 1 N N N -42.046 12.340 -10.738 -0.938  -2.551 1.200  H3  P30 43 
P30 H4  H4  H 0 1 N N N -40.723 12.044 -8.676  -3.243  -3.188 1.773  H4  P30 44 
P30 H5  H5  H 0 1 N N N -38.422 9.017  -10.631 -4.731  -0.518 -1.219 H5  P30 45 
P30 H6  H6  H 0 1 N N N -39.746 9.305  -12.695 -2.429  0.128  -1.793 H6  P30 46 
P30 H7  H7  H 0 1 N N N -41.494 9.314  -14.368 1.034   -1.983 0.702  H7  P30 47 
P30 H8  H8  H 0 1 N N N -42.614 8.879  -16.826 3.731   -2.088 0.969  H8  P30 48 
P30 H9  H9  H 0 1 N N N -43.870 8.987  -18.980 6.170   -1.940 0.958  H9  P30 49 
P30 H10 H10 H 0 1 N N N -45.507 12.840 -17.948 6.008   0.923  -2.205 H10 P30 50 
P30 H11 H11 H 0 1 N N N -45.671 12.857 -20.198 7.994   -0.975 1.337  H11 P30 51 
P30 H12 H12 H 0 1 N N N -47.097 11.991 -19.533 8.068   -2.286 0.135  H12 P30 52 
P30 H13 H13 H 0 1 N N N -47.455 12.357 -21.930 10.343  -1.709 0.833  H13 P30 53 
P30 H14 H14 H 0 1 N N N -47.173 10.606 -21.644 10.105  -1.197 -0.855 H14 P30 54 
P30 H16 H16 H 0 1 N N N -45.037 12.538 -24.417 12.208  0.037  0.763  H16 P30 55 
P30 H17 H17 H 0 1 N N N -46.533 13.191 -23.667 11.685  0.528  -0.867 H17 P30 56 
P30 H18 H18 H 0 1 N N N -46.897 11.825 -25.772 12.864  2.373  0.347  H18 P30 57 
P30 H19 H19 H 0 1 N N N -47.807 11.255 -24.332 11.181  2.795  -0.049 H19 P30 58 
P30 H20 H20 H 0 1 N N N -47.003 9.393  -23.119 10.075  2.223  3.386  H20 P30 59 
P30 H21 H21 H 0 1 N N N -45.643 8.428  -23.787 9.515   2.705  1.766  H21 P30 60 
P30 H22 H22 H 0 1 N N N -44.880 9.779  -21.857 8.856   0.376  2.215  H22 P30 61 
P30 H23 H23 H 0 1 N N N -44.100 10.348 -23.372 10.547  -0.052 2.573  H23 P30 62 
P30 H24 H24 H 0 1 N N N -34.926 12.517 -8.423  -7.703  1.151  0.173  H24 P30 63 
P30 H25 H25 H 0 1 N N N -33.047 14.078 -8.653  -9.998  4.431  0.994  H25 P30 64 
P30 H26 H26 H 0 1 N N N -31.251 14.103 -8.691  -9.966  3.104  2.180  H26 P30 65 
P30 H27 H27 H 0 1 N N N -32.144 12.691 -9.352  -8.589  3.346  1.079  H27 P30 66 
P30 H28 H28 H 0 1 N N N -30.836 11.459 -6.042  -10.382 2.237  -1.989 H28 P30 67 
P30 H29 H29 H 0 1 N N N -30.840 11.146 -7.811  -10.241 3.924  -1.441 H29 P30 68 
P30 H30 H30 H 0 1 N N N -29.948 12.558 -7.151  -8.832  2.840  -1.356 H30 P30 69 
P30 H31 H31 H 0 1 N N N -32.060 13.499 -5.144  -12.316 1.897  -0.443 H31 P30 70 
P30 H32 H32 H 0 1 N N N -31.200 14.555 -6.316  -12.143 2.258  1.291  H32 P30 71 
P30 H33 H33 H 0 1 N N N -32.996 14.535 -6.275  -12.174 3.584  0.105  H33 P30 72 
# 
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 
P30 O47 C44 SING N N 1  
P30 O47 C48 SING N N 2  
P30 C44 C41 SING N N 3  
P30 C41 N40 SING N N 4  
P30 C48 C51 SING N N 5  
P30 C51 N40 SING N N 6  
P30 N40 C37 SING N N 7  
P30 C37 C34 SING N N 8  
P30 C34 O33 SING N N 9  
P30 O33 C32 SING N N 10 
P30 C32 C28 DOUB Y N 11 
P30 C32 C30 SING Y N 12 
P30 C28 C26 SING Y N 13 
P30 C30 C25 DOUB Y N 14 
P30 C26 C24 DOUB Y N 15 
P30 C25 C24 SING Y N 16 
P30 C25 S23 SING Y N 17 
P30 C24 N20 SING Y N 18 
P30 S23 C21 SING Y N 19 
P30 N20 C21 SING Y N 20 
P30 N20 C18 SING Y N 21 
P30 C21 N22 DOUB Y N 22 
P30 C18 C17 DOUB Y N 23 
P30 N22 C17 SING Y N 24 
P30 C17 C12 SING N N 25 
P30 C12 C15 DOUB Y N 26 
P30 C12 C8  SING Y N 27 
P30 C15 C13 SING Y N 28 
P30 C8  C10 DOUB Y N 29 
P30 C13 C7  DOUB Y N 30 
P30 C10 C7  SING Y N 31 
P30 C7  N5  SING N N 32 
P30 O4  C3  DOUB N N 33 
P30 C61 C60 SING N N 34 
P30 N5  C3  SING N N 35 
P30 C3  N1  SING N N 36 
P30 C58 C57 DOUB Y N 37 
P30 C58 C54 SING Y N 38 
P30 C60 C65 SING N N 39 
P30 C60 C57 SING N N 40 
P30 C60 C69 SING N N 41 
P30 N1  C54 SING N N 42 
P30 C57 O56 SING Y N 43 
P30 C54 N55 DOUB Y N 44 
P30 O56 N55 SING Y N 45 
P30 N1  H1  SING N N 46 
P30 N5  H2  SING N N 47 
P30 C8  H3  SING N N 48 
P30 C10 H4  SING N N 49 
P30 C13 H5  SING N N 50 
P30 C15 H6  SING N N 51 
P30 C18 H7  SING N N 52 
P30 C26 H8  SING N N 53 
P30 C28 H9  SING N N 54 
P30 C30 H10 SING N N 55 
P30 C34 H11 SING N N 56 
P30 C34 H12 SING N N 57 
P30 C37 H13 SING N N 58 
P30 C37 H14 SING N N 59 
P30 C41 H16 SING N N 60 
P30 C41 H17 SING N N 61 
P30 C44 H18 SING N N 62 
P30 C44 H19 SING N N 63 
P30 C48 H20 SING N N 64 
P30 C48 H21 SING N N 65 
P30 C51 H22 SING N N 66 
P30 C51 H23 SING N N 67 
P30 C58 H24 SING N N 68 
P30 C61 H25 SING N N 69 
P30 C61 H26 SING N N 70 
P30 C61 H27 SING N N 71 
P30 C65 H28 SING N N 72 
P30 C65 H29 SING N N 73 
P30 C65 H30 SING N N 74 
P30 C69 H31 SING N N 75 
P30 C69 H32 SING N N 76 
P30 C69 H33 SING N N 77 
# 
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 
P30 SMILES           ACDLabs              12.01 "O=C(Nc1noc(c1)C(C)(C)C)Nc6ccc(c4nc5sc3c(ccc(OCCN2CCOCC2)c3)n5c4)cc6"                                                                                                                               
P30 InChI            InChI                1.03  "InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)" 
P30 InChIKey         InChI                1.03  CVWXJKQAOSCOAB-UHFFFAOYSA-N                                                                                                                                                                         
P30 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1"                                                                                                                               
P30 SMILES           CACTVS               3.385 "CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c(sc5cc(OCCN6CCOCC6)ccc45)n3)c1"                                                                                                                               
P30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6"                                                                                                                                 
P30 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6"                                                                                                                                 
# 
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 
P30 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea" 
P30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P30 "Create component" 2014-11-14 RCSB 
P30 "Modify synonyms"  2015-02-16 RCSB 
P30 "Initial release"  2015-04-15 RCSB 
P30 "Modify synonyms"  2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 P30 Quizartinib ? ? 
2 P30 PLX3397     ? ? 
# 
