data_UKI
# 
_chem_comp.id                                    UKI 
_chem_comp.name                                  Sulfatinib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(2-(dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-11-11 
_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                        480.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKI 
_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        8JMZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UKI C4  C1  C 0 1 Y N N N N N -16.366 -6.600  12.809 -4.066 -2.143 0.854  C4  UKI 1  
UKI C5  C2  C 0 1 Y N N N N N -15.549 -5.493  12.964 -3.798 -3.487 1.112  C5  UKI 2  
UKI C6  C3  C 0 1 Y N N N N N -16.034 -4.427  13.681 -2.552 -3.986 0.782  C6  UKI 3  
UKI N1  N1  N 0 1 Y N N N N N -17.301 -4.529  14.231 -1.655 -3.179 0.235  N1  UKI 4  
UKI N3  N2  N 0 1 Y N N N N N -17.596 -6.620  13.351 -3.121 -1.391 0.303  N3  UKI 5  
UKI CBG C4  C 0 1 N N N N N N -27.583 -11.775 11.566 8.390  4.084  1.242  CBG UKI 6  
UKI NBF N3  N 0 1 N N N N N N -26.184 -11.392 11.298 7.188  3.463  0.669  NBF UKI 7  
UKI CBH C5  C 0 1 N N N N N N -25.630 -12.360 10.337 6.947  3.946  -0.697 CBH UKI 8  
UKI CBE C6  C 0 1 N N N N N N -25.459 -11.571 12.571 7.288  1.998  0.699  CBE UKI 9  
UKI CBD C7  C 0 1 N N N N N N -24.406 -10.489 12.876 5.935  1.387  0.330  CBD UKI 10 
UKI NBC N4  N 0 1 N N N N N N -24.257 -9.467  11.832 6.034  -0.075 0.360  NBC UKI 11 
UKI SAZ S1  S 0 1 N N N N N N -22.661 -9.367  11.209 4.659  -0.998 0.372  SAZ UKI 12 
UKI OBA O1  O 0 1 N N N N N N -22.407 -10.519 10.229 5.136  -2.336 0.427  OBA UKI 13 
UKI OBB O2  O 0 1 N N N N N N -22.487 -8.012  10.539 3.880  -0.454 1.428  OBB UKI 14 
UKI CAY C8  C 0 1 N N N N N N -21.374 -9.498  12.551 3.878  -0.666 -1.231 CAY UKI 15 
UKI CAW C9  C 0 1 Y N N N N N -21.371 -8.426  13.462 2.601  -1.459 -1.342 CAW UKI 16 
UKI CAX C10 C 0 1 Y N N N N N -20.303 -7.523  13.519 1.410  -0.913 -0.908 CAX UKI 17 
UKI CAV C11 C 0 1 Y N N N N N -22.431 -8.277  14.359 2.624  -2.732 -1.883 CAV UKI 18 
UKI CAU C12 C 0 1 Y N N N N N -22.435 -7.241  15.281 1.454  -3.463 -1.985 CAU UKI 19 
UKI CAT C13 C 0 1 Y N N N N N -21.363 -6.352  15.311 0.260  -2.924 -1.548 CAT UKI 20 
UKI CAS C14 C 0 1 Y N N N N N -20.287 -6.475  14.452 0.234  -1.645 -1.010 CAS UKI 21 
UKI NAQ N5  N 0 1 N N N N N N -19.316 -5.535  14.603 -0.975 -1.094 -0.572 NAQ UKI 22 
UKI C2  C15 C 0 1 Y N N N N N -18.086 -5.586  14.037 -1.939 -1.906 0.001  C2  UKI 23 
UKI OAG O3  O 0 1 N N N N N N -15.939 -7.707  12.131 -5.277 -1.614 1.156  OAG UKI 24 
UKI CAH C16 C 0 1 Y N N N N N -14.783 -7.730  11.368 -5.451 -0.277 0.978  CAH UKI 25 
UKI CAM C17 C 0 1 Y N N N N N -13.531 -7.842  11.952 -5.417 0.257  -0.295 CAM UKI 26 
UKI CAL C18 C 0 1 Y N N N N N -12.411 -7.895  11.200 -5.597 1.631  -0.471 CAL UKI 27 
UKI CAP C19 C 0 1 Y N N N N N -11.115 -8.000  11.574 -5.620 2.511  -1.641 CAP UKI 28 
UKI CAO C20 C 0 1 Y N N N N N -10.412 -8.013  10.435 -5.836 3.757  -1.192 CAO UKI 29 
UKI CAR C21 C 0 1 N N N N N N -8.900  -8.116  10.359 -5.936 4.985  -2.060 CAR UKI 30 
UKI NAN N6  N 0 1 Y N N N N N -11.221 -7.933  9.371  -5.953 3.748  0.171  NAN UKI 31 
UKI CAK C22 C 0 1 Y N N N N N -12.468 -7.858  9.849  -5.812 2.461  0.644  CAK UKI 32 
UKI CAJ C23 C 0 1 Y N N N N N -13.645 -7.759  9.221  -5.843 1.902  1.918  CAJ UKI 33 
UKI CAI C24 C 0 1 Y N N N N N -14.842 -7.709  9.958  -5.670 0.546  2.079  CAI UKI 34 
UKI H1  H1  H 0 1 N N N N N N -14.559 -5.469  12.533 -4.547 -4.124 1.559  H1  UKI 35 
UKI H2  H2  H 0 1 N N N N N N -15.443 -3.533  13.813 -2.311 -5.022 0.969  H2  UKI 36 
UKI H3  H3  H 0 1 N N N N N N -28.026 -11.068 12.283 9.265  3.782  0.667  H3  UKI 37 
UKI H4  H4  H 0 1 N N N N N N -28.156 -11.752 10.627 8.290  5.169  1.207  H4  UKI 38 
UKI H5  H5  H 0 1 N N N N N N -27.611 -12.791 11.988 8.506  3.763  2.277  H5  UKI 39 
UKI H7  H7  H 0 1 N N N N N N -24.584 -12.101 10.116 7.802  3.700  -1.327 H7  UKI 40 
UKI H8  H8  H 0 1 N N N N N N -25.674 -13.371 10.769 6.052  3.470  -1.098 H8  UKI 41 
UKI H9  H9  H 0 1 N N N N N N -26.219 -12.332 9.408  6.807  5.027  -0.681 H9  UKI 42 
UKI H10 H10 H 0 1 N N N N N N -26.196 -11.570 13.387 8.042  1.670  -0.018 H10 UKI 43 
UKI H11 H11 H 0 1 N N N N N N -24.949 -12.545 12.539 7.573  1.673  1.699  H11 UKI 44 
UKI H12 H12 H 0 1 N N N N N N -23.434 -10.985 13.011 5.181  1.714  1.047  H12 UKI 45 
UKI H13 H13 H 0 1 N N N N N N -24.693 -9.985  13.811 5.650  1.711  -0.670 H13 UKI 46 
UKI H14 H14 H 0 1 N N N N N N -24.504 -8.579  12.219 6.905  -0.501 0.373  H14 UKI 47 
UKI H15 H15 H 0 1 N N N N N N -21.556 -10.426 13.113 3.653  0.397  -1.313 H15 UKI 48 
UKI H16 H16 H 0 1 N N N N N N -20.384 -9.547  12.074 4.557  -0.957 -2.033 H16 UKI 49 
UKI H17 H17 H 0 1 N N N N N N -19.477 -7.635  12.833 1.393  0.083  -0.490 H17 UKI 50 
UKI H18 H18 H 0 1 N N N N N N -23.255 -8.975  14.334 3.556  -3.156 -2.225 H18 UKI 51 
UKI H19 H19 H 0 1 N N N N N N -23.260 -7.125  15.968 1.475  -4.457 -2.409 H19 UKI 52 
UKI H20 H20 H 0 1 N N N N N N -21.373 -5.543  16.026 -0.653 -3.496 -1.629 H20 UKI 53 
UKI H21 H21 H 0 1 N N N N N N -19.526 -4.744  15.177 -1.138 -0.142 -0.670 H21 UKI 54 
UKI H22 H22 H 0 1 N N N N N N -13.450 -7.888  13.028 -5.251 -0.383 -1.149 H22 UKI 55 
UKI H23 H23 H 0 1 N N N N N N -10.729 -8.061  12.581 -5.488 2.214  -2.671 H23 UKI 56 
UKI H24 H24 H 0 1 N N N N N N -8.462  -7.107  10.369 -6.974 5.137  -2.357 H24 UKI 57 
UKI H25 H25 H 0 1 N N N N N N -8.527  -8.685  11.223 -5.587 5.854  -1.502 H25 UKI 58 
UKI H26 H26 H 0 1 N N N N N N -8.614  -8.631  9.430  -5.319 4.852  -2.949 H26 UKI 59 
UKI H27 H27 H 0 1 N N N N N N -10.947 -7.930  8.409  -6.113 4.530  0.722  H27 UKI 60 
UKI H28 H28 H 0 1 N N N N N N -13.676 -7.717  8.142  -6.008 2.532  2.780  H28 UKI 61 
UKI H29 H29 H 0 1 N N N N N N -15.794 -7.655  9.451  -5.696 0.118  3.071  H29 UKI 62 
# 
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 
UKI CAJ CAK DOUB Y N 1  
UKI CAJ CAI SING Y N 2  
UKI NAN CAK SING Y N 3  
UKI NAN CAO SING Y N 4  
UKI CAK CAL SING Y N 5  
UKI CAI CAH DOUB Y N 6  
UKI OBA SAZ DOUB N N 7  
UKI CBH NBF SING N N 8  
UKI CAR CAO SING N N 9  
UKI CAO CAP DOUB Y N 10 
UKI OBB SAZ DOUB N N 11 
UKI CAL CAP SING Y N 12 
UKI CAL CAM DOUB Y N 13 
UKI SAZ NBC SING N N 14 
UKI SAZ CAY SING N N 15 
UKI NBF CBG SING N N 16 
UKI NBF CBE SING N N 17 
UKI CAH CAM SING Y N 18 
UKI CAH OAG SING N N 19 
UKI NBC CBD SING N N 20 
UKI OAG C4  SING N N 21 
UKI CAY CAW SING N N 22 
UKI CBE CBD SING N N 23 
UKI C4  C5  DOUB Y N 24 
UKI C4  N3  SING Y N 25 
UKI C5  C6  SING Y N 26 
UKI N3  C2  DOUB Y N 27 
UKI CAW CAX DOUB Y N 28 
UKI CAW CAV SING Y N 29 
UKI CAX CAS SING Y N 30 
UKI C6  N1  DOUB Y N 31 
UKI C2  N1  SING Y N 32 
UKI C2  NAQ SING N N 33 
UKI CAV CAU DOUB Y N 34 
UKI CAS NAQ SING N N 35 
UKI CAS CAT DOUB Y N 36 
UKI CAU CAT SING Y N 37 
UKI C5  H1  SING N N 38 
UKI C6  H2  SING N N 39 
UKI CBG H3  SING N N 40 
UKI CBG H4  SING N N 41 
UKI CBG H5  SING N N 42 
UKI CBH H7  SING N N 43 
UKI CBH H8  SING N N 44 
UKI CBH H9  SING N N 45 
UKI CBE H10 SING N N 46 
UKI CBE H11 SING N N 47 
UKI CBD H12 SING N N 48 
UKI CBD H13 SING N N 49 
UKI NBC H14 SING N N 50 
UKI CAY H15 SING N N 51 
UKI CAY H16 SING N N 52 
UKI CAX H17 SING N N 53 
UKI CAV H18 SING N N 54 
UKI CAU H19 SING N N 55 
UKI CAT H20 SING N N 56 
UKI NAQ H21 SING N N 57 
UKI CAM H22 SING N N 58 
UKI CAP H23 SING N N 59 
UKI CAR H24 SING N N 60 
UKI CAR H25 SING N N 61 
UKI CAR H26 SING N N 62 
UKI NAN H27 SING N N 63 
UKI CAJ H28 SING N N 64 
UKI CAI H29 SING N N 65 
# 
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 
UKI InChI            InChI                1.06  "InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)" 
UKI InChIKey         InChI                1.06  TTZSNFLLYPYKIL-UHFFFAOYSA-N                                                                                                                                                       
UKI SMILES_CANONICAL CACTVS               3.385 "CN(C)CCN[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1"                                                                                                                   
UKI SMILES           CACTVS               3.385 "CN(C)CCN[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1"                                                                                                                   
UKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2cc(ccc2[nH]1)Oc3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C"                                                                                                                     
UKI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2cc(ccc2[nH]1)Oc3ccnc(n3)Nc4cccc(c4)CS(=O)(=O)NCCN(C)C"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UKI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[2-(dimethylamino)ethyl]-1-[3-[[4-[(2-methyl-1~{H}-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UKI 
_pdbx_chem_comp_synonyms.name         "N-(2-(dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKI "Create component" 2023-06-08 PDBJ 
UKI "Initial release"  2024-03-27 RCSB 
UKI "Modify name"      2024-11-11 PDBJ 
# 
