data_932 # _chem_comp.id 932 _chem_comp.name "N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-09 _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 367.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 932 _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 3PTG _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 932 C1 C1 C 0 1 Y N N 2.307 1.173 33.045 -3.459 0.485 0.460 C1 932 1 932 N2 N2 N 0 1 N N N 2.870 0.265 32.103 -2.635 0.819 -0.618 N2 932 2 932 C3 C3 C 0 1 N N N 3.481 0.785 30.993 -3.070 0.667 -1.882 C3 932 3 932 C4 C4 C 0 1 N N N 3.511 2.274 30.770 -4.457 0.152 -2.162 C4 932 4 932 C5 C5 C 0 1 N N N 3.800 3.009 32.071 -4.849 -0.886 -1.111 C5 932 5 932 C6 C6 C 0 1 Y N N 2.758 2.572 33.072 -4.554 -0.346 0.265 C6 932 6 932 C7 C7 C 0 1 Y N N 1.349 0.805 33.989 -3.190 0.988 1.727 C7 932 7 932 C8 C8 C 0 1 Y N N 0.837 1.742 34.892 -4.012 0.659 2.787 C8 932 8 932 C9 C9 C 0 1 Y N N 1.236 3.072 34.896 -5.102 -0.170 2.588 C9 932 9 932 C10 C10 C 0 1 Y N N 2.194 3.487 33.975 -5.372 -0.672 1.329 C10 932 10 932 C11 C11 C 0 1 N N N 2.804 -1.191 32.416 -1.288 1.339 -0.371 C11 932 11 932 C12 C12 C 0 1 N N N 1.522 -1.860 31.975 -0.312 0.193 -0.303 C12 932 12 932 O13 O13 O 0 1 N N N 1.122 -2.943 32.406 -0.703 -0.946 -0.447 O13 932 13 932 N14 N14 N 0 1 N N N 0.833 -1.218 31.056 0.996 0.434 -0.082 N14 932 14 932 C15 C15 C 0 1 Y N N -0.243 -1.756 30.408 1.897 -0.624 -0.019 C15 932 15 932 S16 S16 S 0 1 Y N N -1.164 -3.146 30.809 1.463 -2.326 -0.078 S16 932 16 932 C17 C17 C 0 1 Y N N -2.332 -3.052 29.480 3.142 -2.819 0.058 C17 932 17 932 C18 C18 C 0 1 Y N N -2.011 -1.942 28.665 3.941 -1.763 0.140 C18 932 18 932 C19 C19 C 0 1 Y N N -0.822 -1.182 29.179 3.253 -0.496 0.092 C19 932 19 932 C20 C20 C 0 1 Y N N -0.196 0.022 28.550 3.943 0.806 0.165 C20 932 20 932 N21 N21 N 0 1 Y N N -0.511 0.485 27.371 5.283 1.003 0.140 N21 932 21 932 N22 N22 N 0 1 Y N N 0.351 1.569 27.158 5.478 2.390 0.234 N22 932 22 932 C23 C23 C 0 1 Y N N 1.133 1.658 28.241 4.295 2.940 0.309 C23 932 23 932 N24 N24 N 0 1 Y N N 0.802 0.684 29.125 3.365 1.988 0.262 N24 932 24 932 C25 C25 C 0 1 N N N -2.891 -1.699 27.447 5.438 -1.877 0.265 C25 932 25 932 O26 O26 O 0 1 N N N 4.029 0.097 30.124 -2.337 0.947 -2.807 O26 932 26 932 H4 H4 H 0 1 N N N 4.299 2.512 30.041 -5.163 0.982 -2.133 H4 932 27 932 H4A H4A H 0 1 N N N 2.534 2.599 30.384 -4.480 -0.307 -3.151 H4A 932 28 932 H5 H5 H 0 1 N N N 4.807 2.756 32.435 -5.913 -1.104 -1.195 H5 932 29 932 H5A H5A H 0 1 N N N 3.744 4.096 31.914 -4.278 -1.800 -1.273 H5A 932 30 932 H7 H7 H 0 1 N N N 0.998 -0.216 34.023 -2.339 1.635 1.883 H7 932 31 932 H8 H8 H 0 1 N N N 0.102 1.419 35.615 -3.803 1.049 3.772 H8 932 32 932 H9 H9 H 0 1 N N N 0.811 3.772 35.601 -5.742 -0.426 3.419 H9 932 33 932 H10 H10 H 0 1 N N N 2.506 4.521 33.955 -6.223 -1.319 1.177 H10 932 34 932 H11 H11 H 0 1 N N N 3.640 -1.687 31.901 -1.003 2.011 -1.181 H11 932 35 932 H11A H11A H 0 0 N N N 2.890 -1.308 33.506 -1.276 1.883 0.574 H11A 932 36 932 HN14 HN14 H 0 0 N N N 1.112 -0.287 30.819 1.309 1.345 0.033 HN14 932 37 932 H17 H17 H 0 1 N N N -3.155 -3.732 29.319 3.480 -3.845 0.074 H17 932 38 932 H23 H23 H 0 1 N N N 1.910 2.394 28.388 4.102 3.999 0.392 H23 932 39 932 H25 H25 H 0 1 N N N -3.729 -1.043 27.724 5.894 -1.776 -0.720 H25 932 40 932 H25A H25A H 0 0 N N N -2.297 -1.220 26.655 5.809 -1.088 0.920 H25A 932 41 932 H25B H25B H 0 0 N N N -3.283 -2.659 27.081 5.694 -2.849 0.687 H25B 932 42 932 HN21 HN21 H 0 0 N N N -1.217 0.140 26.752 5.970 0.321 0.070 HN21 932 43 # 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 932 N2 C1 SING N N 1 932 C1 C6 DOUB Y N 2 932 C1 C7 SING Y N 3 932 C3 N2 SING N N 4 932 N2 C11 SING N N 5 932 O26 C3 DOUB N N 6 932 C4 C3 SING N N 7 932 C4 C5 SING N N 8 932 C4 H4 SING N N 9 932 C4 H4A SING N N 10 932 C5 C6 SING N N 11 932 C5 H5 SING N N 12 932 C5 H5A SING N N 13 932 C6 C10 SING Y N 14 932 C7 C8 DOUB Y N 15 932 C7 H7 SING N N 16 932 C8 C9 SING Y N 17 932 C8 H8 SING N N 18 932 C10 C9 DOUB Y N 19 932 C9 H9 SING N N 20 932 C10 H10 SING N N 21 932 C12 C11 SING N N 22 932 C11 H11 SING N N 23 932 C11 H11A SING N N 24 932 N14 C12 SING N N 25 932 C12 O13 DOUB N N 26 932 C15 N14 SING N N 27 932 N14 HN14 SING N N 28 932 C19 C15 DOUB Y N 29 932 C15 S16 SING Y N 30 932 C17 S16 SING Y N 31 932 C18 C17 DOUB Y N 32 932 C17 H17 SING N N 33 932 C25 C18 SING N N 34 932 C18 C19 SING Y N 35 932 C20 C19 SING Y N 36 932 N21 C20 SING Y N 37 932 C20 N24 DOUB Y N 38 932 N22 N21 SING Y N 39 932 N22 C23 DOUB Y N 40 932 C23 N24 SING Y N 41 932 C23 H23 SING N N 42 932 C25 H25 SING N N 43 932 C25 H25A SING N N 44 932 C25 H25B SING N N 45 932 N21 HN21 SING N N 46 # 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 932 SMILES ACDLabs 12.01 "O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C" 932 SMILES_CANONICAL CACTVS 3.370 "Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4" 932 SMILES CACTVS 3.370 "Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4" 932 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O" 932 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O" 932 InChI InChI 1.03 "InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)" 932 InChIKey InChI 1.03 HJUDFJRTVGXBRF-UHFFFAOYSA-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 932 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide" 932 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 932 "Create component" 2010-12-09 RCSB 932 "Modify aromatic_flag" 2011-06-04 RCSB 932 "Modify descriptor" 2011-06-04 RCSB #