data_JLY
# 
_chem_comp.id                                    JLY 
_chem_comp.name                                  "4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        243.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JLY 
_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        5QF3 
_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 
JLY C13  C1  C 0 1 Y N N -34.621 12.710 18.836 2.891  0.042  0.202  C13  JLY 1  
JLY C15  C2  C 0 1 Y N N -34.910 10.542 17.846 2.438  -2.299 -0.489 C15  JLY 2  
JLY C17  C3  C 0 1 Y N N -33.529 12.211 18.451 1.584  -0.211 -0.109 C17  JLY 3  
JLY C01  C4  C 0 1 N N N -26.988 9.271  18.766 -5.341 -1.449 0.415  C01  JLY 4  
JLY O02  O1  O 0 1 N N N -27.297 10.328 17.884 -4.922 -0.174 -0.078 O02  JLY 5  
JLY C03  C5  C 0 1 Y N N -28.445 10.888 18.053 -3.589 0.084  -0.064 C03  JLY 6  
JLY C04  C6  C 0 1 Y N N -28.652 12.204 17.764 -3.114 1.304  -0.529 C04  JLY 7  
JLY C05  C7  C 0 1 Y N N -29.894 12.788 17.955 -1.762 1.569  -0.516 C05  JLY 8  
JLY C06  C8  C 0 1 Y N N -30.954 12.156 18.446 -0.869 0.611  -0.034 C06  JLY 9  
JLY C07  C9  C 0 1 Y N N -30.769 10.825 18.750 -1.350 -0.614 0.432  C07  JLY 10 
JLY C08  C10 C 0 1 Y N N -29.521 10.168 18.572 -2.703 -0.871 0.421  C08  JLY 11 
JLY C09  C11 C 0 1 N N N -32.263 12.861 18.627 0.584  0.892  -0.019 C09  JLY 12 
JLY N10  N1  N 0 1 N N N -32.290 14.106 19.082 1.033  2.112  0.075  N10  JLY 13 
JLY C11  C12 C 0 1 N N N -33.432 14.828 19.121 2.445  2.461  -0.002 C11  JLY 14 
JLY C12  C13 C 0 1 N N N -34.697 14.004 19.392 3.343  1.413  0.656  C12  JLY 15 
JLY S14  S1  S 0 1 Y N N -35.776 11.709 18.465 3.836  -1.356 0.008  S14  JLY 16 
JLY C16  C14 C 0 1 Y N N -33.639 10.946 17.870 1.352  -1.532 -0.493 C16  JLY 17 
JLY H151 H2  H 0 0 N N N -35.277 9.597  17.474 2.459  -3.346 -0.755 H151 JLY 18 
JLY H011 H4  H 0 0 N N N -25.990 8.874  18.528 -4.884 -2.237 -0.182 H011 JLY 19 
JLY H012 H5  H 0 0 N N N -26.997 9.643  19.801 -5.033 -1.555 1.455  H012 JLY 20 
JLY H013 H6  H 0 0 N N N -27.736 8.472  18.657 -6.426 -1.525 0.348  H013 JLY 21 
JLY H041 H7  H 0 0 N N N -27.837 12.800 17.381 -3.806 2.045  -0.901 H041 JLY 22 
JLY H051 H8  H 0 0 N N N -30.008 13.828 17.686 -1.394 2.518  -0.877 H051 JLY 23 
JLY H071 H9  H 0 0 N N N -31.603 10.260 19.138 -0.661 -1.358 0.805  H071 JLY 24 
JLY H081 H10 H 0 0 N N N -29.408 9.127  18.835 -3.076 -1.816 0.786  H081 JLY 25 
JLY H111 H11 H 0 0 N N N -33.335 15.581 19.917 2.728  2.560  -1.050 H111 JLY 26 
JLY H112 H12 H 0 0 N N N -33.552 15.333 18.151 2.599  3.419  0.495  H112 JLY 27 
JLY H122 H13 H 0 0 N N N -35.560 14.527 18.955 3.259  1.486  1.740  H122 JLY 28 
JLY H121 H14 H 0 0 N N N -34.835 13.914 20.480 4.378  1.576  0.355  H121 JLY 29 
JLY H161 H15 H 0 0 N N N -32.807 10.372 17.491 0.374  -1.900 -0.766 H161 JLY 30 
# 
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 
JLY C13 C17  DOUB Y N 1  
JLY C13 C12  SING N N 2  
JLY C13 S14  SING Y N 3  
JLY C15 S14  SING Y N 4  
JLY C15 C16  DOUB Y N 5  
JLY C17 C09  SING N N 6  
JLY C17 C16  SING Y N 7  
JLY C01 O02  SING N N 8  
JLY O02 C03  SING N N 9  
JLY C03 C04  DOUB Y N 10 
JLY C03 C08  SING Y N 11 
JLY C04 C05  SING Y N 12 
JLY C05 C06  DOUB Y N 13 
JLY C06 C07  SING Y N 14 
JLY C06 C09  SING N N 15 
JLY C07 C08  DOUB Y N 16 
JLY C09 N10  DOUB N N 17 
JLY N10 C11  SING N N 18 
JLY C11 C12  SING N N 19 
JLY C15 H151 SING N N 20 
JLY C01 H011 SING N N 21 
JLY C01 H012 SING N N 22 
JLY C01 H013 SING N N 23 
JLY C04 H041 SING N N 24 
JLY C05 H051 SING N N 25 
JLY C07 H071 SING N N 26 
JLY C08 H081 SING N N 27 
JLY C11 H111 SING N N 28 
JLY C11 H112 SING N N 29 
JLY C12 H122 SING N N 30 
JLY C12 H121 SING N N 31 
JLY C16 H161 SING N N 32 
# 
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 
JLY SMILES           ACDLabs              12.01 "c23c(C(c1ccc(OC)cc1)=NCC2)ccs3"                                                             
JLY InChI            InChI                1.03  "InChI=1S/C14H13NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9H,6,8H2,1H3" 
JLY InChIKey         InChI                1.03  BYZQPJHAZYJXRH-UHFFFAOYSA-N                                                                  
JLY SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C2=NCCc3sccc23"                                                                 
JLY SMILES           CACTVS               3.385 "COc1ccc(cc1)C2=NCCc3sccc23"                                                                 
JLY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2=NCCc3c2ccs3"                                                                 
JLY SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2=NCCc3c2ccs3"                                                                 
# 
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 
JLY "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine" 
JLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JLY "Create component" 2018-09-11 RCSB 
JLY "Initial release"  2018-10-10 RCSB 
# 
