data_E3Y
# 
_chem_comp.id                                    E3Y 
_chem_comp.name                                  "2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-30 
_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                        326.780 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E3Y 
_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        6BR1 
_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 
E3Y C1  C1  C  0 1 Y N N 17.053 -66.767 -38.874 2.602  1.440  0.466  C1  E3Y 1  
E3Y C2  C2  C  0 1 Y N N 15.097 -66.553 -40.059 2.932  -0.842 0.507  C2  E3Y 2  
E3Y C3  C3  C  0 1 Y N N 13.117 -66.364 -41.201 3.251  -3.126 0.542  C3  E3Y 3  
E3Y C6  C4  C  0 1 Y N N 15.847 -66.427 -41.258 1.715  -1.007 -0.198 C6  E3Y 4  
E3Y C7  C5  C  0 1 Y N N 17.258 -66.486 -41.147 0.969  0.148  -0.535 C7  E3Y 5  
E3Y C8  C6  C  0 1 Y N N 17.911 -65.528 -43.393 -1.443 0.026  -0.528 C8  E3Y 6  
E3Y C9  C7  C  0 1 Y N N 17.254 -64.302 -43.267 -1.437 -0.175 0.848  C9  E3Y 7  
E3Y C11 C8  C  0 1 Y N N 17.505 -63.907 -45.619 -3.826 -0.011 0.880  C11 E3Y 8  
E3Y C13 C9  C  0 1 Y N N 18.153 -65.114 -45.754 -3.832 0.194  -0.490 C13 E3Y 9  
E3Y C14 C10 C  0 1 Y N N 18.363 -65.942 -44.650 -2.642 0.208  -1.199 C14 E3Y 10 
E3Y C16 C11 C  0 1 N N N 19.213 -68.095 -43.575 -1.330 0.900  -3.203 C16 E3Y 11 
E3Y C17 C12 C  0 1 N N N 19.330 -67.230 -42.365 -0.237 -0.044 -2.686 C17 E3Y 12 
E3Y C10 C13 C  0 1 Y N N 17.055 -63.500 -44.370 -2.625 -0.193 1.550  C10 E3Y 13 
E3Y C12 C14 C  0 1 N N N 16.760 -61.821 -46.514 -4.917 -0.237 2.981  C12 E3Y 14 
E3Y C15 C15 C  0 1 N N N 19.088 -67.250 -44.824 -2.686 0.416  -2.690 C15 E3Y 15 
E3Y C4  C16 C  0 1 Y N N 13.764 -66.232 -42.442 2.069  -3.355 -0.154 C4  E3Y 16 
E3Y C5  C17 C  0 1 Y N N 15.122 -66.267 -42.466 1.280  -2.298 -0.523 C5  E3Y 17 
E3Y N1  N1  N  0 1 Y N N 15.730 -66.720 -38.865 3.329  0.402  0.813  N1  E3Y 18 
E3Y N2  N2  N  0 1 Y N N 13.734 -66.516 -40.044 3.651  -1.912 0.847  N2  E3Y 19 
E3Y N3  N3  N  0 1 N N N 18.130 -66.380 -42.285 -0.223 0.046  -1.220 N3  E3Y 20 
E3Y N4  N4  N  0 1 Y N N 17.822 -66.662 -39.950 1.456  1.332  -0.188 N4  E3Y 21 
E3Y O1  O1  O  0 1 N N N 17.318 -63.114 -46.724 -4.998 -0.027 1.570  O1  E3Y 22 
E3Y CL1 CL1 CL 0 0 N N N 17.849 -66.987 -37.349 3.167  3.026  0.890  CL1 E3Y 23 
E3Y H1  H1  H  0 1 N N N 12.037 -66.339 -41.194 3.860  -3.968 0.835  H1  E3Y 24 
E3Y H2  H2  H  0 1 N N N 16.900 -63.980 -42.299 -0.501 -0.316 1.368  H2  E3Y 25 
E3Y H3  H3  H  0 1 N N N 18.504 -65.424 -46.727 -4.769 0.336  -1.009 H3  E3Y 26 
E3Y H4  H4  H  0 1 N N N 18.322 -68.732 -43.479 -1.143 1.910  -2.839 H4  E3Y 27 
E3Y H5  H5  H  0 1 N N N 20.109 -68.728 -43.655 -1.328 0.898  -4.293 H5  E3Y 28 
E3Y H6  H6  H  0 1 N N N 19.401 -67.858 -41.465 -0.458 -1.066 -2.992 H6  E3Y 29 
E3Y H7  H7  H  0 1 N N N 20.228 -66.599 -42.444 0.731  0.261  -3.084 H7  E3Y 30 
E3Y H8  H8  H  0 1 N N N 16.548 -62.553 -44.263 -2.620 -0.355 2.618  H8  E3Y 31 
E3Y H9  H9  H  0 1 N N N 16.667 -61.300 -47.478 -4.323 0.556  3.433  H9  E3Y 32 
E3Y H10 H10 H  0 1 N N N 15.766 -61.921 -46.054 -5.920 -0.228 3.408  H10 E3Y 33 
E3Y H11 H11 H  0 1 N N N 17.416 -61.243 -45.847 -4.448 -1.201 3.179  H11 E3Y 34 
E3Y H12 H12 H  0 1 N N N 18.548 -67.839 -45.580 -2.941 -0.525 -3.177 H12 E3Y 35 
E3Y H13 H13 H  0 1 N N N 20.103 -67.030 -45.187 -3.446 1.161  -2.927 H13 E3Y 36 
E3Y H14 H14 H  0 1 N N N 13.197 -66.106 -43.352 1.768  -4.364 -0.391 H14 E3Y 37 
E3Y H15 H15 H  0 1 N N N 15.649 -66.173 -43.404 0.349  -2.456 -1.048 H15 E3Y 38 
# 
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 
E3Y O1  C12 SING N N 1  
E3Y O1  C11 SING N N 2  
E3Y C13 C11 DOUB Y N 3  
E3Y C13 C14 SING Y N 4  
E3Y C11 C10 SING Y N 5  
E3Y C15 C14 SING N N 6  
E3Y C15 C16 SING N N 7  
E3Y C14 C8  DOUB Y N 8  
E3Y C10 C9  DOUB Y N 9  
E3Y C16 C17 SING N N 10 
E3Y C8  C9  SING Y N 11 
E3Y C8  N3  SING N N 12 
E3Y C5  C4  DOUB Y N 13 
E3Y C5  C6  SING Y N 14 
E3Y C4  C3  SING Y N 15 
E3Y C17 N3  SING N N 16 
E3Y N3  C7  SING N N 17 
E3Y C6  C7  DOUB Y N 18 
E3Y C6  C2  SING Y N 19 
E3Y C3  N2  DOUB Y N 20 
E3Y C7  N4  SING Y N 21 
E3Y C2  N2  SING Y N 22 
E3Y C2  N1  DOUB Y N 23 
E3Y N4  C1  DOUB Y N 24 
E3Y C1  N1  SING Y N 25 
E3Y C1  CL1 SING N N 26 
E3Y C3  H1  SING N N 27 
E3Y C9  H2  SING N N 28 
E3Y C13 H3  SING N N 29 
E3Y C16 H4  SING N N 30 
E3Y C16 H5  SING N N 31 
E3Y C17 H6  SING N N 32 
E3Y C17 H7  SING N N 33 
E3Y C10 H8  SING N N 34 
E3Y C12 H9  SING N N 35 
E3Y C12 H10 SING N N 36 
E3Y C12 H11 SING N N 37 
E3Y C15 H12 SING N N 38 
E3Y C15 H13 SING N N 39 
E3Y C4  H14 SING N N 40 
E3Y C5  H15 SING N N 41 
# 
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 
E3Y SMILES           ACDLabs              12.01 "c2(nc1ncccc1c(n2)N4c3ccc(cc3CCC4)OC)Cl"                                                                               
E3Y InChI            InChI                1.03  "InChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-13-5-2-8-19-15(13)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3" 
E3Y InChIKey         InChI                1.03  HAZYKJFAXKILAD-UHFFFAOYSA-N                                                                                            
E3Y SMILES_CANONICAL CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34"                                                                                 
E3Y SMILES           CACTVS               3.385 "COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34"                                                                                 
E3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCCN2c3c4cccnc4nc(n3)Cl"                                                                                 
E3Y SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CCCN2c3c4cccnc4nc(n3)Cl"                                                                                 
# 
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 
E3Y "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine"       
E3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pyrido[2,3-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 
E3Y "Create component" 2017-11-30 RCSB 
E3Y "Initial release"  2018-06-27 RCSB 
# 
