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 #