data_E9Y
# 
_chem_comp.id                                    E9Y 
_chem_comp.name                                  "1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-15 
_chem_comp.pdbx_modified_date                    2018-06-22 
_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                        310.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E9Y 
_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        6BS2 
_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 
E9Y C10 C1  C 0 1 Y N N 16.742 -64.006 -43.744 2.405  1.427  0.574  C10 E9Y 1  
E9Y C13 C2  C 0 1 Y N N 18.057 -65.535 -45.034 3.546  -0.569 -0.121 C13 E9Y 2  
E9Y C15 C3  C 0 1 N N N 19.075 -67.597 -44.030 2.322  -2.628 -0.806 C15 E9Y 3  
E9Y C17 C4  C 0 1 N N N 19.090 -67.636 -41.564 -0.152 -2.408 -0.986 C17 E9Y 4  
E9Y C11 C5  C 0 1 Y N N 17.309 -64.381 -44.955 3.586  0.742  0.324  C11 E9Y 5  
E9Y C12 C6  C 0 1 N N N 16.503 -62.343 -45.898 4.750  2.711  0.975  C12 E9Y 6  
E9Y C14 C7  C 0 1 Y N N 18.244 -66.349 -43.916 2.330  -1.203 -0.317 C14 E9Y 7  
E9Y C16 C8  C 0 1 N N N 19.104 -68.470 -42.795 0.989  -3.299 -0.480 C16 E9Y 8  
E9Y C1  C9  C 0 1 N N N 17.494 -66.772 -36.791 -3.186 -0.641 3.374  C1  E9Y 9  
E9Y C2  C10 C 0 1 Y N N 16.824 -66.750 -38.125 -2.763 -0.294 1.970  C2  E9Y 10 
E9Y C3  C11 C 0 1 Y N N 14.913 -66.663 -39.311 -3.175 0.879  0.038  C3  E9Y 11 
E9Y C4  C12 C 0 1 Y N N 15.625 -66.706 -40.522 -2.007 0.316  -0.518 C4  E9Y 12 
E9Y C5  C13 C 0 1 Y N N 14.645 -66.678 -41.557 -1.963 0.896  -1.857 C5  E9Y 13 
E9Y C6  C14 C 0 1 N N N 14.811 -66.737 -43.037 -0.929 0.653  -2.926 C6  E9Y 14 
E9Y C7  C15 C 0 1 Y N N 17.015 -66.777 -40.426 -1.244 -0.564 0.255  C7  E9Y 15 
E9Y C8  C16 C 0 1 Y N N 17.669 -65.974 -42.699 1.152  -0.517 -0.069 C8  E9Y 16 
E9Y C9  C17 C 0 1 Y N N 16.926 -64.790 -42.627 1.192  0.799  0.380  C9  E9Y 17 
E9Y N1  N1  N 0 1 Y N N 15.492 -66.678 -38.148 -3.508 0.545  1.277  N1  E9Y 18 
E9Y N2  N2  N 0 1 Y N N 13.454 -66.620 -41.027 -3.015 1.660  -1.935 N2  E9Y 19 
E9Y N3  N3  N 0 1 N N N 17.882 -66.792 -41.566 -0.093 -1.137 -0.250 N3  E9Y 20 
E9Y N4  N4  N 0 1 Y N N 17.593 -66.792 -39.220 -1.661 -0.838 1.490  N4  E9Y 21 
E9Y O1  O1  O 0 1 Y N N 13.598 -66.607 -39.599 -3.677 1.669  -0.922 O1  E9Y 22 
E9Y O2  O2  O 0 1 N N N 17.151 -63.598 -46.073 4.783  1.358  0.516  O2  E9Y 23 
E9Y H1  H1  H 0 1 N N N 16.157 -63.100 -43.678 2.436  2.449  0.923  H1  E9Y 24 
E9Y H2  H2  H 0 1 N N N 18.506 -65.814 -45.976 4.466  -1.100 -0.316 H2  E9Y 25 
E9Y H3  H3  H 0 1 N N N 18.675 -68.197 -44.861 2.476  -2.638 -1.885 H3  E9Y 26 
E9Y H4  H4  H 0 1 N N N 20.108 -67.297 -44.259 3.130  -3.178 -0.323 H4  E9Y 27 
E9Y H5  H5  H 0 1 N N N 19.082 -68.288 -40.678 -0.028 -2.219 -2.052 H5  E9Y 28 
E9Y H6  H6  H 0 1 N N N 19.985 -66.997 -41.542 -1.110 -2.897 -0.806 H6  E9Y 29 
E9Y H7  H7  H 0 1 N N N 16.443 -61.823 -46.865 4.215  3.328  0.252  H7  E9Y 30 
E9Y H8  H8  H 0 1 N N N 15.488 -62.506 -45.506 4.240  2.755  1.938  H8  E9Y 31 
E9Y H9  H9  H 0 1 N N N 17.077 -61.730 -45.187 5.769  3.082  1.086  H9  E9Y 32 
E9Y H10 H10 H 0 1 N N N 18.222 -69.127 -42.796 0.939  -4.270 -0.972 H10 E9Y 33 
E9Y H11 H11 H 0 1 N N N 20.018 -69.082 -42.806 0.900  -3.430 0.599  H11 E9Y 34 
E9Y H12 H12 H 0 1 N N N 18.584 -66.823 -36.928 -3.839 -1.513 3.352  H12 E9Y 35 
E9Y H13 H13 H 0 1 N N N 17.236 -65.858 -36.236 -2.304 -0.863 3.975  H13 E9Y 36 
E9Y H14 H14 H 0 1 N N N 17.155 -67.652 -36.225 -3.720 0.203  3.812  H14 E9Y 37 
E9Y H15 H15 H 0 1 N N N 13.822 -66.722 -43.518 -0.171 1.436  -2.883 H15 E9Y 38 
E9Y H16 H16 H 0 1 N N N 15.396 -65.869 -43.375 -0.459 -0.317 -2.764 H16 E9Y 39 
E9Y H17 H17 H 0 1 N N N 15.338 -67.663 -43.310 -1.408 0.665  -3.905 H17 E9Y 40 
E9Y H18 H18 H 0 1 N N N 16.492 -64.488 -41.685 0.273  1.329  0.578  H18 E9Y 41 
# 
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 
E9Y O2  C12 SING N N 1  
E9Y O2  C11 SING N N 2  
E9Y C13 C11 DOUB Y N 3  
E9Y C13 C14 SING Y N 4  
E9Y C11 C10 SING Y N 5  
E9Y C15 C14 SING N N 6  
E9Y C15 C16 SING N N 7  
E9Y C14 C8  DOUB Y N 8  
E9Y C10 C9  DOUB Y N 9  
E9Y C6  C5  SING N N 10 
E9Y C16 C17 SING N N 11 
E9Y C8  C9  SING Y N 12 
E9Y C8  N3  SING N N 13 
E9Y N3  C17 SING N N 14 
E9Y N3  C7  SING N N 15 
E9Y C5  N2  DOUB Y N 16 
E9Y C5  C4  SING Y N 17 
E9Y N2  O1  SING Y N 18 
E9Y C4  C7  DOUB Y N 19 
E9Y C4  C3  SING Y N 20 
E9Y C7  N4  SING Y N 21 
E9Y O1  C3  SING Y N 22 
E9Y C3  N1  DOUB Y N 23 
E9Y N4  C2  DOUB Y N 24 
E9Y N1  C2  SING Y N 25 
E9Y C2  C1  SING N N 26 
E9Y C10 H1  SING N N 27 
E9Y C13 H2  SING N N 28 
E9Y C15 H3  SING N N 29 
E9Y C15 H4  SING N N 30 
E9Y C17 H5  SING N N 31 
E9Y C17 H6  SING N N 32 
E9Y C12 H7  SING N N 33 
E9Y C12 H8  SING N N 34 
E9Y C12 H9  SING N N 35 
E9Y C16 H10 SING N N 36 
E9Y C16 H11 SING N N 37 
E9Y C1  H12 SING N N 38 
E9Y C1  H13 SING N N 39 
E9Y C1  H14 SING N N 40 
E9Y C6  H15 SING N N 41 
E9Y C6  H16 SING N N 42 
E9Y C6  H17 SING N N 43 
E9Y C9  H18 SING N N 44 
# 
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 
E9Y SMILES           ACDLabs              12.01 "c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C"                                                                              
E9Y InChI            InChI                1.03  "InChI=1S/C17H18N4O2/c1-10-15-16(18-11(2)19-17(15)23-20-10)21-8-4-5-12-9-13(22-3)6-7-14(12)21/h6-7,9H,4-5,8H2,1-3H3" 
E9Y InChIKey         InChI                1.03  CCPOZSSQYAHSEH-UHFFFAOYSA-N                                                                                          
E9Y SMILES_CANONICAL CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34"                                                                              
E9Y SMILES           CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(C)nc4onc(C)c34"                                                                              
E9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC"                                                                              
E9Y SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c2c(nc(nc2on1)C)N3CCCc4c3ccc(c4)OC"                                                                              
# 
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 
E9Y "SYSTEMATIC NAME" ACDLabs              12.01 "1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline"  
E9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E9Y "Create component" 2017-12-15 RCSB 
E9Y "Initial release"  2018-06-27 RCSB 
# 
