data_3TH # _chem_comp.id 3TH _chem_comp.name "2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.803 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GM9 _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 3TH CL CL CL 0 0 N N N 8.409 109.423 20.019 -6.922 0.679 -0.349 CL 3TH 1 3TH C2 C2 C 0 1 Y N N 9.365 109.208 21.450 -5.223 0.381 -0.154 C2 3TH 2 3TH C3 C3 C 0 1 Y N N 9.073 109.690 22.738 -4.581 -0.796 -0.142 C3 3TH 3 3TH C4 C4 C 0 1 Y N N 10.094 109.270 23.591 -3.133 -0.811 0.033 C4 3TH 4 3TH C5 C5 C 0 1 Y N N 10.388 109.425 24.959 -2.059 -1.745 0.108 C5 3TH 5 3TH C6 C6 C 0 1 Y N N 11.602 108.731 25.152 -0.904 -1.051 0.298 C6 3TH 6 3TH N7 N7 N 0 1 Y N N 11.934 108.210 23.901 -1.204 0.300 0.346 N7 3TH 7 3TH C9 C9 C 0 1 Y N N 11.033 108.537 22.975 -2.541 0.446 0.188 C9 3TH 8 3TH S10 S10 S 0 1 Y N N 10.821 108.261 21.332 -3.913 1.566 0.087 S10 3TH 9 3TH C11 C11 C 0 1 N N N 12.483 108.490 26.322 0.433 -1.634 0.428 C11 3TH 10 3TH O12 O12 O 0 1 N N N 13.650 108.082 26.108 0.579 -2.841 0.368 O12 3TH 11 3TH N13 N13 N 0 1 N N N 12.003 108.699 27.623 1.503 -0.835 0.613 N13 3TH 12 3TH C14 C14 C 0 1 N N R 12.818 108.469 28.837 2.840 -1.419 0.743 C14 3TH 13 3TH C15 C15 C 0 1 N N N 12.053 107.928 30.048 3.736 -0.466 1.535 C15 3TH 14 3TH C16 C16 C 0 1 Y N N 12.941 107.898 31.273 4.071 0.736 0.690 C16 3TH 15 3TH C17 C17 C 0 1 Y N N 12.836 106.885 32.247 4.251 1.969 1.286 C17 3TH 16 3TH C18 C18 C 0 1 Y N N 13.690 106.868 33.350 4.572 3.072 0.516 C18 3TH 17 3TH C19 C19 C 0 1 Y N N 14.655 107.877 33.521 4.716 2.943 -0.854 C19 3TH 18 3TH C20 C20 C 0 1 Y N N 14.774 108.910 32.579 4.532 1.714 -1.456 C20 3TH 19 3TH C21 C21 C 0 1 Y N N 13.919 108.914 31.461 4.202 0.606 -0.686 C21 3TH 20 3TH N22 N22 N 0 1 N N N 14.053 109.911 30.490 4.013 -0.638 -1.293 N22 3TH 21 3TH C23 C23 C 0 1 N N N 13.561 109.766 29.210 3.424 -1.644 -0.627 C23 3TH 22 3TH O24 O24 O 0 1 N N N 13.734 110.671 28.410 3.360 -2.745 -1.132 O24 3TH 23 3TH H3 H3 H 0 1 N N N 8.212 110.280 23.017 -5.127 -1.719 -0.263 H3 3TH 24 3TH H5 H5 H 0 1 N N N 9.811 109.959 25.699 -2.147 -2.819 0.028 H5 3TH 25 3TH HN7 HN7 H 0 1 N N N 12.749 107.659 23.721 -0.565 1.019 0.473 HN7 3TH 26 3TH HN13 HN13 H 0 0 N N N 11.063 109.020 27.736 1.387 0.127 0.660 HN13 3TH 27 3TH H14 H14 H 0 1 N N N 13.524 107.668 28.572 2.770 -2.371 1.269 H14 3TH 28 3TH H151 1H15 H 0 0 N N N 11.720 106.903 29.827 3.215 -0.142 2.435 H151 3TH 29 3TH H152 2H15 H 0 0 N N N 11.189 108.579 30.247 4.655 -0.981 1.814 H152 3TH 30 3TH H17 H17 H 0 1 N N N 12.087 106.114 32.139 4.140 2.073 2.355 H17 3TH 31 3TH H18 H18 H 0 1 N N N 13.610 106.074 34.078 4.709 4.035 0.984 H18 3TH 32 3TH H19 H19 H 0 1 N N N 15.307 107.856 34.381 4.972 3.804 -1.453 H19 3TH 33 3TH H20 H20 H 0 1 N N N 15.510 109.690 32.710 4.646 1.614 -2.525 H20 3TH 34 3TH HN22 HN22 H 0 0 N N N 14.523 110.760 30.733 4.310 -0.777 -2.206 HN22 3TH 35 # 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 3TH CL C2 SING N N 1 3TH C2 C3 DOUB Y N 2 3TH C2 S10 SING Y N 3 3TH C3 C4 SING Y N 4 3TH C3 H3 SING N N 5 3TH C4 C5 SING Y N 6 3TH C4 C9 DOUB Y N 7 3TH C5 C6 DOUB Y N 8 3TH C5 H5 SING N N 9 3TH C6 N7 SING Y N 10 3TH C6 C11 SING N N 11 3TH N7 C9 SING Y N 12 3TH N7 HN7 SING N N 13 3TH C9 S10 SING Y N 14 3TH C11 O12 DOUB N N 15 3TH C11 N13 SING N N 16 3TH N13 C14 SING N N 17 3TH N13 HN13 SING N N 18 3TH C14 C15 SING N N 19 3TH C14 C23 SING N N 20 3TH C14 H14 SING N N 21 3TH C15 C16 SING N N 22 3TH C15 H151 SING N N 23 3TH C15 H152 SING N N 24 3TH C16 C17 SING Y N 25 3TH C16 C21 DOUB Y N 26 3TH C17 C18 DOUB Y N 27 3TH C17 H17 SING N N 28 3TH C18 C19 SING Y N 29 3TH C18 H18 SING N N 30 3TH C19 C20 DOUB Y N 31 3TH C19 H19 SING N N 32 3TH C20 C21 SING Y N 33 3TH C20 H20 SING N N 34 3TH C21 N22 SING N N 35 3TH N22 C23 SING N N 36 3TH N22 HN22 SING N N 37 3TH C23 O24 DOUB N N 38 # 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 3TH SMILES ACDLabs 10.04 "Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4" 3TH SMILES_CANONICAL CACTVS 3.341 "Clc1sc2[nH]c(cc2c1)C(=O)N[C@@H]3Cc4ccccc4NC3=O" 3TH SMILES CACTVS 3.341 "Clc1sc2[nH]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O" 3TH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl" 3TH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl" 3TH InChI InChI 1.03 "InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1" 3TH InChIKey InChI 1.03 LJAHIGGEXIWVJG-LLVKDONJSA-N # 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 3TH "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide" 3TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[3,2-d]pyrrole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3TH "Create component" 2006-04-13 RCSB 3TH "Modify descriptor" 2011-06-04 RCSB #