data_9G6
# 
_chem_comp.id                                    9G6 
_chem_comp.name                                  "N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-04-17 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        437.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9G6 
_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        5ZNL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
9G6 C12 C1  C 0 1 N N N -19.014 -10.053 37.946 -5.088 -2.111 -0.988 C12 9G6 1  
9G6 C13 C2  C 0 1 N N N -18.392 -10.327 39.288 -4.740 -3.598 -1.095 C13 9G6 2  
9G6 C15 C3  C 0 1 N N N -16.247 -9.850  38.445 -4.294 -3.682 1.257  C15 9G6 3  
9G6 C19 C4  C 0 1 N N N -21.524 -15.384 38.747 1.768  -0.683 -1.007 C19 9G6 4  
9G6 N22 N1  N 0 1 Y N N -20.613 -18.522 40.506 4.734  0.036  1.047  N22 9G6 5  
9G6 C23 C5  C 0 1 Y N N -20.696 -18.834 41.859 6.058  -0.138 0.866  C23 9G6 6  
9G6 C24 C6  C 0 1 Y N N -21.299 -17.856 42.660 6.368  -0.715 -0.369 C24 9G6 7  
9G6 C27 C7  C 0 1 Y N N -20.357 -20.180 43.824 8.417  -0.070 1.381  C27 9G6 8  
9G6 C29 C8  C 0 1 Y N N -21.447 -18.040 44.031 7.692  -0.965 -0.718 C29 9G6 9  
9G6 C31 C9  C 0 1 N N N -21.924 -15.420 32.905 -0.945 4.999  -0.283 C31 9G6 10 
9G6 C1  C10 C 0 1 Y N N -20.492 -14.240 34.426 -1.553 2.701  -0.254 C1  9G6 11 
9G6 C2  C11 C 0 1 Y N N -20.189 -14.057 35.805 -1.245 1.338  -0.362 C2  9G6 12 
9G6 C3  C12 C 0 1 Y N N -19.571 -12.913 36.224 -2.216 0.389  -0.211 C3  9G6 13 
9G6 C4  C13 C 0 1 Y N N -19.183 -11.915 35.292 -3.534 0.782  0.054  C4  9G6 14 
9G6 C5  C14 C 0 1 Y N N -19.457 -12.119 33.915 -3.852 2.158  0.164  C5  9G6 15 
9G6 C6  C15 C 0 1 Y N N -20.116 -13.300 33.507 -2.841 3.113  0.006  C6  9G6 16 
9G6 C7  C16 C 0 1 Y N N -18.486 -10.682 35.606 -4.577 -0.160 0.218  C7  9G6 17 
9G6 N8  N2  N 0 1 Y N N -18.170 -9.755  34.619 -5.799 0.293  0.466  N8  9G6 18 
9G6 C9  C17 C 0 1 Y N N -18.523 -10.102 33.376 -6.049 1.590  0.560  C9  9G6 19 
9G6 N10 N3  N 0 1 Y N N -19.124 -11.207 32.944 -5.123 2.507  0.417  N10 9G6 20 
9G6 N11 N4  N 0 1 N N N -18.051 -10.395 36.899 -4.331 -1.514 0.122  N11 9G6 21 
9G6 O14 O1  O 0 1 N N N -17.197 -9.568  39.476 -5.015 -4.238 0.154  O14 9G6 22 
9G6 C16 C18 C 0 1 N N N -16.819 -9.618  37.066 -4.637 -2.196 1.388  C16 9G6 23 
9G6 O17 O2  O 0 1 N N N -20.469 -15.140 36.604 0.034  0.955  -0.619 O17 9G6 24 
9G6 C18 C19 C 0 1 N N N -21.739 -15.189 37.267 0.285  -0.448 -0.717 C18 9G6 25 
9G6 N20 N5  N 0 1 N N N -21.108 -16.742 39.081 2.567  -0.225 0.132  N20 9G6 26 
9G6 C21 C20 C 0 1 Y N N -21.121 -17.343 40.288 3.943  -0.336 0.099  C21 9G6 27 
9G6 S25 S1  S 0 1 Y N N -21.765 -16.497 41.683 4.864  -1.003 -1.241 S25 9G6 28 
9G6 C26 C21 C 0 1 Y N N -20.220 -20.004 42.453 7.117  0.183  1.741  C26 9G6 29 
9G6 C28 C22 C 0 1 Y N N -20.979 -19.214 44.603 8.710  -0.644 0.153  C28 9G6 30 
9G6 O30 O3  O 0 1 N N N -21.193 -15.379 34.135 -0.569 3.626  -0.403 O30 9G6 31 
9G6 H1  H1  H 0 1 N N N -19.278 -8.988  37.872 -4.826 -1.608 -1.918 H1  9G6 32 
9G6 H2  H2  H 0 1 N N N -19.921 -10.664 37.828 -6.156 -2.000 -0.802 H2  9G6 33 
9G6 H3  H3  H 0 1 N N N -19.112 -10.062 40.076 -5.341 -4.057 -1.879 H3  9G6 34 
9G6 H4  H4  H 0 1 N N N -18.150 -11.398 39.358 -3.682 -3.708 -1.335 H4  9G6 35 
9G6 H5  H5  H 0 1 N N N -15.936 -10.902 38.528 -4.573 -4.203 2.173  H5  9G6 36 
9G6 H6  H6  H 0 1 N N N -15.372 -9.197  38.581 -3.223 -3.795 1.086  H6  9G6 37 
9G6 H7  H7  H 0 1 N N N -20.745 -14.684 39.085 1.943  -1.746 -1.170 H7  9G6 38 
9G6 H8  H8  H 0 1 N N N -22.466 -15.165 39.271 2.056  -0.126 -1.900 H8  9G6 39 
9G6 H9  H9  H 0 1 N N N -19.976 -21.077 44.289 9.219  0.180  2.060  H9  9G6 40 
9G6 H10 H10 H 0 1 N N N -21.918 -17.282 44.639 7.922  -1.412 -1.674 H10 9G6 41 
9G6 H11 H11 H 0 1 N N N -22.432 -16.391 32.812 -1.690 5.239  -1.041 H11 9G6 42 
9G6 H12 H12 H 0 1 N N N -22.671 -14.613 32.896 -1.365 5.175  0.708  H12 9G6 43 
9G6 H13 H13 H 0 1 N N N -21.230 -15.287 32.062 -0.067 5.630  -0.423 H13 9G6 44 
9G6 H14 H14 H 0 1 N N N -19.375 -12.766 37.276 -1.969 -0.659 -0.296 H14 9G6 45 
9G6 H15 H15 H 0 1 N N N -20.325 -13.462 32.460 -3.069 4.166  0.087  H15 9G6 46 
9G6 H16 H16 H 0 1 N N N -18.285 -9.378  32.611 -7.062 1.906  0.763  H16 9G6 47 
9G6 H17 H17 H 0 1 N N N -16.085 -9.931  36.309 -5.698 -2.086 1.613  H17 9G6 48 
9G6 H18 H18 H 0 1 N N N -17.042 -8.548  36.939 -4.047 -1.756 2.191  H18 9G6 49 
9G6 H19 H19 H 0 1 N N N -22.279 -14.246 37.096 -0.315 -0.869 -1.524 H19 9G6 50 
9G6 H20 H20 H 0 1 N N N -22.329 -16.027 36.868 0.018  -0.931 0.223  H20 9G6 51 
9G6 H21 H21 H 0 1 N N N -21.672 -17.329 38.500 2.130  0.156  0.910  H21 9G6 52 
9G6 H22 H22 H 0 1 N N N -19.749 -20.767 41.851 6.904  0.630  2.701  H22 9G6 53 
9G6 H23 H23 H 0 1 N N N -21.100 -19.378 45.664 9.737  -0.838 -0.121 H23 9G6 54 
# 
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 
9G6 C31 O30 SING N N 1  
9G6 N10 C9  DOUB Y N 2  
9G6 N10 C5  SING Y N 3  
9G6 C9  N8  SING Y N 4  
9G6 C6  C5  DOUB Y N 5  
9G6 C6  C1  SING Y N 6  
9G6 C5  C4  SING Y N 7  
9G6 O30 C1  SING N N 8  
9G6 C1  C2  DOUB Y N 9  
9G6 N8  C7  DOUB Y N 10 
9G6 C4  C7  SING Y N 11 
9G6 C4  C3  DOUB Y N 12 
9G6 C7  N11 SING N N 13 
9G6 C2  C3  SING Y N 14 
9G6 C2  O17 SING N N 15 
9G6 O17 C18 SING N N 16 
9G6 N11 C16 SING N N 17 
9G6 N11 C12 SING N N 18 
9G6 C16 C15 SING N N 19 
9G6 C18 C19 SING N N 20 
9G6 C12 C13 SING N N 21 
9G6 C15 O14 SING N N 22 
9G6 C19 N20 SING N N 23 
9G6 N20 C21 SING N N 24 
9G6 C13 O14 SING N N 25 
9G6 C21 N22 DOUB Y N 26 
9G6 C21 S25 SING Y N 27 
9G6 N22 C23 SING Y N 28 
9G6 S25 C24 SING Y N 29 
9G6 C23 C26 DOUB Y N 30 
9G6 C23 C24 SING Y N 31 
9G6 C26 C27 SING Y N 32 
9G6 C24 C29 DOUB Y N 33 
9G6 C27 C28 DOUB Y N 34 
9G6 C29 C28 SING Y N 35 
9G6 C12 H1  SING N N 36 
9G6 C12 H2  SING N N 37 
9G6 C13 H3  SING N N 38 
9G6 C13 H4  SING N N 39 
9G6 C15 H5  SING N N 40 
9G6 C15 H6  SING N N 41 
9G6 C19 H7  SING N N 42 
9G6 C19 H8  SING N N 43 
9G6 C27 H9  SING N N 44 
9G6 C29 H10 SING N N 45 
9G6 C31 H11 SING N N 46 
9G6 C31 H12 SING N N 47 
9G6 C31 H13 SING N N 48 
9G6 C3  H14 SING N N 49 
9G6 C6  H15 SING N N 50 
9G6 C9  H16 SING N N 51 
9G6 C16 H17 SING N N 52 
9G6 C16 H18 SING N N 53 
9G6 C18 H19 SING N N 54 
9G6 C18 H20 SING N N 55 
9G6 N20 H21 SING N N 56 
9G6 C26 H22 SING N N 57 
9G6 C28 H23 SING N N 58 
# 
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 
9G6 InChI            InChI                1.03  "InChI=1S/C22H23N5O3S/c1-28-18-13-17-15(21(25-14-24-17)27-7-10-29-11-8-27)12-19(18)30-9-6-23-22-26-16-4-2-3-5-20(16)31-22/h2-5,12-14H,6-11H2,1H3,(H,23,26)" 
9G6 InChIKey         InChI                1.03  TYMCCWJEDPSKIP-UHFFFAOYSA-N                                                                                                                                 
9G6 SMILES_CANONICAL CACTVS               3.385 "COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4"                                                                                                               
9G6 SMILES           CACTVS               3.385 "COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4sc5ccccc5n4"                                                                                                               
9G6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5"                                                                                                             
9G6 SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5CCOCC5"                                                                                                             
# 
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 
9G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9G6 "Create component" 2018-04-17 PDBJ 
9G6 "Initial release"  2019-02-20 RCSB 
# 
