data_A7I # _chem_comp.id A7I _chem_comp.name "5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 Cl N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-14 _chem_comp.pdbx_modified_date 2014-04-30 _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 393.952 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7I _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 4A7I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A7I C15 C15 C 0 1 N N N 48.800 5.058 57.992 3.855 -0.600 1.452 C15 A7I 1 A7I C16 C16 C 0 1 N N N 47.921 3.993 58.653 4.441 -1.840 0.773 C16 A7I 2 A7I N17 N17 N 0 1 N N N 48.684 2.740 58.788 5.574 -1.447 -0.074 N17 A7I 3 A7I C20 C20 C 0 1 N N N 47.974 1.703 59.557 6.248 -2.626 -0.633 C20 A7I 4 A7I C22 C22 C 0 1 N N N 46.594 1.373 58.979 7.420 -2.177 -1.507 C22 A7I 5 A7I C21 C21 C 0 1 N N N 47.865 2.105 61.030 6.769 -3.503 0.507 C21 A7I 6 A7I C18 C18 C 0 1 N N N 49.077 2.210 57.472 5.147 -0.530 -1.139 C18 A7I 7 A7I C19 C19 C 0 1 N N N 50.005 3.214 56.784 4.582 0.749 -0.517 C19 A7I 8 A7I C14 C14 C 0 1 N N N 49.315 4.572 56.634 3.394 0.392 0.381 C14 A7I 9 A7I N13 N13 N 0 1 N N N 50.277 5.533 56.074 2.886 1.606 1.025 N13 A7I 10 A7I S12 S12 S 0 1 N N N 49.553 6.801 55.347 1.614 2.428 0.354 S12 A7I 11 A7I O23 O23 O 0 1 N N N 48.142 6.514 54.929 1.420 3.539 1.219 O23 A7I 12 A7I O24 O24 O 0 1 N N N 49.666 8.069 56.140 1.992 2.613 -1.003 O24 A7I 13 A7I C10 C10 C 0 1 N N N 50.508 7.070 53.809 0.217 1.276 0.474 C10 A7I 14 A7I C9 C9 C 0 1 N N N 50.017 8.234 52.945 -1.033 1.928 -0.120 C9 A7I 15 A7I N8 N8 N 0 1 N N N 48.714 7.916 52.341 -2.161 0.998 -0.023 N8 A7I 16 A7I C7 C7 C 0 1 N N N 47.588 8.503 52.734 -3.374 1.359 -0.486 C7 A7I 17 A7I O25 O25 O 0 1 N N N 47.522 9.343 53.630 -3.532 2.458 -0.985 O25 A7I 18 A7I C3 C3 C 0 1 Y N N 46.323 8.060 51.995 -4.502 0.429 -0.390 C3 A7I 19 A7I C2 C2 C 0 1 Y N N 46.268 7.403 50.837 -5.774 0.679 -0.822 C2 A7I 20 A7I C1 C1 C 0 1 Y N N 45.033 7.127 50.404 -6.636 -0.369 -0.608 C1 A7I 21 A7I C5 C5 C 0 1 Y N N 44.049 7.554 51.196 -6.091 -1.443 -0.021 C5 A7I 22 A7I CL6 CL6 CL 0 0 N N N 42.355 7.298 50.952 -6.953 -2.900 0.363 CL6 A7I 23 A7I S4 S4 S 0 1 Y N N 44.730 8.347 52.550 -4.433 -1.189 0.294 S4 A7I 24 A7I H151 H151 H 0 0 N N N 48.206 5.972 57.844 3.004 -0.891 2.069 H151 A7I 25 A7I H152 H152 H 0 0 N N N 49.659 5.271 58.646 4.616 -0.134 2.078 H152 A7I 26 A7I H161 H161 H 0 0 N N N 47.609 4.341 59.649 4.782 -2.543 1.533 H161 A7I 27 A7I H162 H162 H 0 0 N N N 47.031 3.815 58.031 3.675 -2.314 0.159 H162 A7I 28 A7I H14 H14 H 0 1 N N N 48.453 4.478 55.957 2.606 -0.060 -0.220 H14 A7I 29 A7I H20 H20 H 0 1 N N N 48.574 0.784 59.480 5.542 -3.196 -1.236 H20 A7I 30 A7I H181 H181 H 0 0 N N N 49.602 1.252 57.602 6.002 -0.282 -1.768 H181 A7I 31 A7I H182 H182 H 0 0 N N N 48.180 2.054 56.855 4.378 -1.010 -1.745 H182 A7I 32 A7I H221 H221 H 0 0 N N N 46.115 0.596 59.593 8.126 -1.607 -0.904 H221 A7I 33 A7I H222 H222 H 0 0 N N N 45.970 2.279 58.981 7.920 -3.052 -1.922 H222 A7I 34 A7I H223 H223 H 0 0 N N N 46.706 1.008 57.948 7.049 -1.552 -2.319 H223 A7I 35 A7I H211 H211 H 0 0 N N N 47.333 1.320 61.587 7.475 -2.933 1.111 H211 A7I 36 A7I H212 H212 H 0 0 N N N 48.873 2.233 61.451 5.934 -3.824 1.130 H212 A7I 37 A7I H213 H213 H 0 0 N N N 47.311 3.052 61.112 7.269 -4.379 0.093 H213 A7I 38 A7I H191 H191 H 0 0 N N N 50.914 3.338 57.391 5.354 1.237 0.077 H191 A7I 39 A7I H192 H192 H 0 0 N N N 50.270 2.833 55.787 4.251 1.422 -1.308 H192 A7I 40 A7I H13 H13 H 0 1 N N N 50.846 5.880 56.819 3.294 1.929 1.843 H13 A7I 41 A7I H101 H101 H 0 0 N N N 51.550 7.280 54.093 0.449 0.365 -0.078 H101 A7I 42 A7I H102 H102 H 0 0 N N N 50.438 6.152 53.206 0.037 1.031 1.521 H102 A7I 43 A7I H91C H91C H 0 0 N N N 49.913 9.130 53.574 -1.265 2.839 0.432 H91C A7I 44 A7I H92C H92C H 0 0 N N N 50.748 8.422 52.145 -0.853 2.173 -1.167 H92C A7I 45 A7I H8 H8 H 0 1 N N N 48.674 7.235 51.610 -2.035 0.122 0.374 H8 A7I 46 A7I H2 H2 H 0 1 N N N 47.153 7.115 50.290 -6.072 1.608 -1.285 H2 A7I 47 A7I H1 H1 H 0 1 N N N 44.847 6.598 49.481 -7.678 -0.331 -0.892 H1 A7I 48 # 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 A7I C15 C16 SING N N 1 A7I C15 C14 SING N N 2 A7I C16 N17 SING N N 3 A7I N17 C20 SING N N 4 A7I N17 C18 SING N N 5 A7I C20 C22 SING N N 6 A7I C20 C21 SING N N 7 A7I C18 C19 SING N N 8 A7I C19 C14 SING N N 9 A7I C14 N13 SING N N 10 A7I N13 S12 SING N N 11 A7I S12 O23 DOUB N N 12 A7I S12 O24 DOUB N N 13 A7I S12 C10 SING N N 14 A7I C10 C9 SING N N 15 A7I C9 N8 SING N N 16 A7I N8 C7 SING N N 17 A7I C7 O25 DOUB N N 18 A7I C7 C3 SING N N 19 A7I C3 C2 DOUB Y N 20 A7I C3 S4 SING Y N 21 A7I C2 C1 SING Y N 22 A7I C1 C5 DOUB Y N 23 A7I C5 CL6 SING N N 24 A7I C5 S4 SING Y N 25 A7I C15 H151 SING N N 26 A7I C15 H152 SING N N 27 A7I C16 H161 SING N N 28 A7I C16 H162 SING N N 29 A7I C14 H14 SING N N 30 A7I C20 H20 SING N N 31 A7I C18 H181 SING N N 32 A7I C18 H182 SING N N 33 A7I C22 H221 SING N N 34 A7I C22 H222 SING N N 35 A7I C22 H223 SING N N 36 A7I C21 H211 SING N N 37 A7I C21 H212 SING N N 38 A7I C21 H213 SING N N 39 A7I C19 H191 SING N N 40 A7I C19 H192 SING N N 41 A7I N13 H13 SING N N 42 A7I C10 H101 SING N N 43 A7I C10 H102 SING N N 44 A7I C9 H91C SING N N 45 A7I C9 H92C SING N N 46 A7I N8 H8 SING N N 47 A7I C2 H2 SING N N 48 A7I C1 H1 SING N N 49 # 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 A7I SMILES ACDLabs 12.01 "O=C(NCCS(=O)(=O)NC1CCN(C(C)C)CC1)c2sc(Cl)cc2" A7I InChI InChI 1.03 "InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20)" A7I InChIKey InChI 1.03 XIOBNAKYNXSFFO-UHFFFAOYSA-N A7I SMILES_CANONICAL CACTVS 3.370 "CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2" A7I SMILES CACTVS 3.370 "CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2" A7I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl" A7I SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)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 A7I "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide" A7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-chloranyl-N-[2-[(1-propan-2-ylpiperidin-4-yl)sulfamoyl]ethyl]thiophene-2-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 A7I "Create component" 2011-11-14 EBI A7I "Other modification" 2014-04-30 EBI #