data_63K
# 
_chem_comp.id                                    63K 
_chem_comp.name                                  "1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 F N8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-20 
_chem_comp.pdbx_modified_date                    2016-11-18 
_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                        550.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     63K 
_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        5HOA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
63K C6  C1  C 0 1 Y N N 13.763 -9.378  59.109 -9.785  0.953  0.257  C6  63K 1  
63K C10 C2  C 0 1 Y N N 15.472 -11.028 58.936 -8.580  -1.102 0.634  C10 63K 2  
63K C20 C3  C 0 1 Y N N 21.691 -11.379 57.456 0.709   -0.340 1.288  C20 63K 3  
63K C7  C4  C 0 1 Y N N 12.969 -10.267 59.799 -10.973 0.296  0.506  C7  63K 4  
63K C9  C5  C 0 1 Y N N 14.686 -11.929 59.620 -9.771  -1.747 0.893  C9  63K 5  
63K C19 C6  C 0 1 Y N N 20.966 -10.808 56.433 -0.644  -0.496 1.296  C19 63K 6  
63K C2  C7  C 0 1 Y N N 15.866 -7.467  58.242 -7.313  2.334  -0.266 C2  63K 7  
63K C1  C8  C 0 1 Y N N 16.715 -6.595  57.591 -6.148  2.989  -0.508 C1  63K 8  
63K C21 C9  C 0 1 Y N N 18.979 -12.041 56.966 -0.609  -1.166 -1.012 C21 63K 9  
63K C5  C10 C 0 1 Y N N 15.020 -9.748  58.670 -8.580  0.256  0.320  C5  63K 10 
63K C23 C11 C 0 1 Y N N 21.034 -12.304 58.251 1.455   -0.589 0.116  C23 63K 11 
63K C8  C12 C 0 1 Y N N 13.435 -11.538 60.048 -10.968 -1.052 0.824  C8  63K 12 
63K C22 C13 C 0 1 Y N N 19.705 -12.609 57.988 0.774   -1.004 -1.032 C22 63K 13 
63K C18 C14 C 0 1 Y N N 19.646 -11.124 56.188 -1.319  -0.904 0.147  C18 63K 14 
63K C3  C15 C 0 1 Y N N 15.875 -8.817  57.959 -7.300  0.957  0.052  C3  63K 15 
63K C11 C16 C 0 1 Y N N 17.542 -7.209  56.678 -4.934  2.277  -0.443 C11 63K 16 
63K C13 C17 C 0 1 Y N N 18.429 -8.770  55.502 -3.657  0.527  -0.148 C13 63K 17 
63K C25 C18 C 0 1 Y N N 20.684 -13.780 59.851 3.253   -0.764 -1.240 C25 63K 18 
63K C28 C19 C 0 1 N N N 19.855 -15.315 61.523 5.511   -0.328 -0.682 C28 63K 19 
63K C34 C20 C 0 1 N N N 16.195 -17.216 65.056 11.513  0.756  -0.317 C34 63K 20 
63K C38 C21 C 0 1 N N N 18.370 -17.025 66.302 10.313  -0.461 1.396  C38 63K 21 
63K C35 C22 C 0 1 N N N 15.739 -18.138 66.167 12.510  1.237  0.740  C35 63K 22 
63K C37 C23 C 0 1 N N N 17.798 -18.072 67.225 11.323  0.033  2.436  C37 63K 23 
63K C31 C24 C 0 1 N N N 19.431 -16.812 63.394 7.814   0.139  -0.035 C31 63K 24 
63K C32 C25 C 0 1 N N N 18.159 -16.254 63.977 9.203   0.122  -0.676 C32 63K 25 
63K N24 N1  N 0 1 Y N N 21.581 -12.980 59.314 2.786   -0.482 -0.074 N24 63K 26 
63K N4  N2  N 0 1 Y N N 16.692 -9.360  57.051 -6.170  0.290  0.113  N4  63K 27 
63K N14 N3  N 0 1 Y N N 19.072 -7.656  55.116 -2.921  1.577  -0.445 N14 63K 28 
63K N15 N4  N 0 1 Y N N 18.504 -6.684  55.864 -3.668  2.610  -0.620 N15 63K 29 
63K N12 N5  N 0 1 Y N N 17.486 -8.501  56.467 -4.955  0.932  -0.136 N12 63K 30 
63K N27 N6  N 0 1 N N N 20.886 -14.608 60.938 4.591   -0.703 -1.592 N27 63K 31 
63K N29 N7  N 0 1 N N N 20.195 -15.759 62.777 6.814   -0.269 -1.024 N29 63K 32 
63K N33 N8  N 0 1 N N N 17.687 -17.216 64.992 10.205  0.531  0.316  N33 63K 33 
63K O30 O1  O 0 1 N N N 18.762 -15.547 61.019 5.167   -0.042 0.448  O30 63K 34 
63K O36 O2  O 0 1 N N N 16.414 -17.763 67.365 12.579  0.276  1.796  O36 63K 35 
63K F17 F1  F 0 1 N N N 12.656 -12.407 60.714 -12.133 -1.691 1.068  F17 63K 36 
63K S26 S1  S 0 1 Y N N 19.135 -13.776 59.110 1.952   -1.247 -2.320 S26 63K 37 
63K S16 S2  S 0 1 N N N 18.742 -10.372 54.861 -3.069  -1.102 0.175  S16 63K 38 
63K H1  H1  H 0 1 N N N 13.399 -8.381  58.909 -9.790  2.004  0.009  H1  63K 39 
63K H2  H2  H 0 1 N N N 16.455 -11.325 58.603 -7.648  -1.645 0.688  H2  63K 40 
63K H3  H3  H 0 1 N N N 22.724 -11.117 57.630 1.215   -0.019 2.186  H3  63K 41 
63K H4  H4  H 0 1 N N N 11.989 -9.969  60.142 -11.908 0.835  0.454  H4  63K 42 
63K H5  H5  H 0 1 N N N 15.045 -12.928 59.818 -9.771  -2.796 1.151  H5  63K 43 
63K H6  H6  H 0 1 N N N 21.451 -10.083 55.797 -1.199  -0.302 2.201  H6  63K 44 
63K H7  H7  H 0 1 N N N 15.183 -7.086  58.986 -8.250  2.867  -0.312 H7  63K 45 
63K H8  H8  H 0 1 N N N 16.729 -5.532  57.780 -6.152  4.042  -0.748 H8  63K 46 
63K H9  H9  H 0 1 N N N 17.946 -12.300 56.786 -1.128  -1.486 -1.903 H9  63K 47 
63K H10 H10 H 0 1 N N N 15.836 -16.195 65.256 11.415  1.512  -1.096 H10 63K 48 
63K H11 H11 H 0 1 N N N 15.787 -17.567 64.097 11.870  -0.176 -0.757 H11 63K 49 
63K H12 H12 H 0 1 N N N 19.455 -17.165 66.191 10.651  -1.412 0.985  H12 63K 50 
63K H13 H13 H 0 1 N N N 18.168 -16.018 66.695 9.340   -0.593 1.868  H13 63K 51 
63K H14 H14 H 0 1 N N N 14.652 -18.043 66.307 13.495  1.350  0.286  H14 63K 52 
63K H15 H15 H 0 1 N N N 15.986 -19.179 65.911 12.181  2.196  1.140  H15 63K 53 
63K H16 H16 H 0 1 N N N 17.923 -19.074 66.789 10.959  0.957  2.886  H16 63K 54 
63K H17 H17 H 0 1 N N N 18.299 -18.033 68.204 11.449  -0.725 3.209  H17 63K 55 
63K H18 H18 H 0 1 N N N 19.182 -17.572 62.639 7.794   -0.552 0.808  H18 63K 56 
63K H19 H19 H 0 1 N N N 20.027 -17.273 64.195 7.588   1.146  0.316  H19 63K 57 
63K H20 H20 H 0 1 N N N 18.355 -15.278 64.445 9.428   -0.886 -1.026 H20 63K 58 
63K H21 H21 H 0 1 N N N 17.402 -16.137 63.188 9.222   0.812  -1.519 H21 63K 59 
63K H22 H22 H 0 1 N N N 21.809 -14.698 61.313 4.867   -0.932 -2.494 H22 63K 60 
63K H23 H23 H 0 1 N N N 20.970 -15.352 63.260 7.089   -0.498 -1.926 H23 63K 61 
# 
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 
63K S16 C13 SING N N 1  
63K S16 C18 SING N N 2  
63K N14 C13 DOUB Y N 3  
63K N14 N15 SING Y N 4  
63K C13 N12 SING Y N 5  
63K N15 C11 DOUB Y N 6  
63K C18 C19 DOUB Y N 7  
63K C18 C21 SING Y N 8  
63K C19 C20 SING Y N 9  
63K N12 C11 SING Y N 10 
63K N12 N4  SING Y N 11 
63K C11 C1  SING Y N 12 
63K C21 C22 DOUB Y N 13 
63K N4  C3  DOUB Y N 14 
63K C20 C23 DOUB Y N 15 
63K C1  C2  DOUB Y N 16 
63K C3  C2  SING Y N 17 
63K C3  C5  SING N N 18 
63K C22 C23 SING Y N 19 
63K C22 S26 SING Y N 20 
63K C23 N24 SING Y N 21 
63K C5  C10 DOUB Y N 22 
63K C5  C6  SING Y N 23 
63K C10 C9  SING Y N 24 
63K C6  C7  DOUB Y N 25 
63K S26 C25 SING Y N 26 
63K N24 C25 DOUB Y N 27 
63K C9  C8  DOUB Y N 28 
63K C7  C8  SING Y N 29 
63K C25 N27 SING N N 30 
63K C8  F17 SING N N 31 
63K N27 C28 SING N N 32 
63K O30 C28 DOUB N N 33 
63K C28 N29 SING N N 34 
63K N29 C31 SING N N 35 
63K C31 C32 SING N N 36 
63K C32 N33 SING N N 37 
63K N33 C34 SING N N 38 
63K N33 C38 SING N N 39 
63K C34 C35 SING N N 40 
63K C35 O36 SING N N 41 
63K C38 C37 SING N N 42 
63K C37 O36 SING N N 43 
63K C6  H1  SING N N 44 
63K C10 H2  SING N N 45 
63K C20 H3  SING N N 46 
63K C7  H4  SING N N 47 
63K C9  H5  SING N N 48 
63K C19 H6  SING N N 49 
63K C2  H7  SING N N 50 
63K C1  H8  SING N N 51 
63K C21 H9  SING N N 52 
63K C34 H10 SING N N 53 
63K C34 H11 SING N N 54 
63K C38 H12 SING N N 55 
63K C38 H13 SING N N 56 
63K C35 H14 SING N N 57 
63K C35 H15 SING N N 58 
63K C37 H16 SING N N 59 
63K C37 H17 SING N N 60 
63K C31 H18 SING N N 61 
63K C31 H19 SING N N 62 
63K C32 H20 SING N N 63 
63K C32 H21 SING N N 64 
63K N27 H22 SING N N 65 
63K N29 H23 SING N N 66 
# 
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 
63K SMILES           ACDLabs              12.01 "c1cc(ccc1c3ccc2nnc(n2n3)Sc5ccc6nc(NC(NCCN4CCOCC4)=O)sc6c5)F"                                                                                                                         
63K InChI            InChI                1.03  "InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)" 
63K InChIKey         InChI                1.03  ODIUNTQOXRXOIV-UHFFFAOYSA-N                                                                                                                                                           
63K SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2"                                                                                                                         
63K SMILES           CACTVS               3.385 "Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2"                                                                                                                         
63K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6)F"                                                                                                                       
63K SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6)F"                                                                                                                       
# 
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 
63K "SYSTEMATIC NAME" ACDLabs              12.01 "1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea" 
63K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)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 
63K "Create component" 2016-01-20 EBI  
63K "Initial release"  2016-11-23 RCSB 
# 
