data_NX3 # _chem_comp.id NX3 _chem_comp.name "N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl2 N2 O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-24 _chem_comp.pdbx_modified_date 2011-12-23 _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 473.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NX3 _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 3QCI _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 NX3 S1 S1 S 0 1 Y N N 20.684 30.792 64.749 2.451 -3.587 1.026 S1 NX3 1 NX3 C2 C2 C 0 1 Y N N 20.591 30.886 63.045 1.603 -2.233 0.291 C2 NX3 2 NX3 C3 C3 C 0 1 Y N N 19.549 30.174 62.606 0.252 -2.380 0.505 C3 NX3 3 NX3 C4 C4 C 0 1 Y N N 18.736 29.587 63.669 -0.059 -3.522 1.220 C4 NX3 4 NX3 C5 C5 C 0 1 Y N N 19.270 29.824 64.858 0.987 -4.271 1.573 C5 NX3 5 NX3 C6 C6 C 0 1 N N N 21.550 31.673 62.229 2.212 -1.165 -0.408 C6 NX3 6 NX3 N7 N7 N 0 1 N N N 22.492 32.365 62.875 3.552 -1.132 -0.553 N7 NX3 7 NX3 O8 O8 O 0 1 N N N 21.422 31.672 61.012 1.526 -0.275 -0.879 O8 NX3 8 NX3 S9 S9 S 0 1 N N N 23.413 33.460 62.102 4.265 0.119 -1.372 S9 NX3 9 NX3 S10 S10 S 0 1 N N N 19.179 29.959 60.919 -0.956 -1.234 -0.072 S10 NX3 10 NX3 C11 C11 C 0 1 N N N 17.646 29.104 61.013 -2.515 -1.957 0.508 C11 NX3 11 NX3 C12 C12 C 0 1 Y N N 17.216 28.673 59.638 -3.664 -1.078 0.087 C12 NX3 12 NX3 C13 C13 C 0 1 Y N N 16.616 29.629 58.720 -4.286 -1.289 -1.130 C13 NX3 13 NX3 C14 C14 C 0 1 Y N N 16.194 29.240 57.417 -5.340 -0.484 -1.517 C14 NX3 14 NX3 C15 C15 C 0 1 Y N N 16.401 27.863 57.092 -5.773 0.535 -0.688 C15 NX3 15 NX3 C16 C16 C 0 1 Y N N 16.999 26.897 57.989 -5.150 0.747 0.531 C16 NX3 16 NX3 C17 C17 C 0 1 Y N N 17.420 27.288 59.287 -4.099 -0.064 0.919 C17 NX3 17 NX3 CL18 CL18 CL 0 0 N N N 17.198 25.230 57.485 -5.693 2.025 1.573 CL18 NX3 18 NX3 CL19 CL19 CL 0 0 N N N 15.869 27.317 55.538 -7.097 1.547 -1.174 CL19 NX3 19 NX3 O20 O20 O 0 1 N N N 23.859 34.362 63.114 5.666 -0.115 -1.321 O20 NX3 20 NX3 O21 O21 O 0 1 N N N 22.749 33.986 60.948 3.545 0.265 -2.588 O21 NX3 21 NX3 C22 C22 C 0 1 Y N N 24.963 32.747 61.662 3.972 1.586 -0.441 C22 NX3 22 NX3 C23 C23 C 0 1 Y N N 25.175 31.995 60.441 2.838 2.340 -0.679 C23 NX3 23 NX3 C24 C24 C 0 1 Y N N 26.477 31.437 60.138 2.604 3.493 0.049 C24 NX3 24 NX3 C25 C25 C 0 1 Y N N 27.529 31.679 61.112 3.503 3.893 1.018 C25 NX3 25 NX3 C26 C26 C 0 1 Y N N 27.320 32.438 62.339 4.644 3.138 1.260 C26 NX3 26 NX3 C27 C27 C 0 1 Y N N 26.021 32.981 62.626 4.873 1.978 0.530 C27 NX3 27 NX3 N28 N28 N 0 1 N N N 28.337 32.659 63.224 5.555 3.540 2.239 N28 NX3 28 NX3 H4 H4 H 0 1 N N N 17.822 29.034 63.507 -1.074 -3.788 1.475 H4 NX3 29 NX3 H5 H5 H 0 1 N N N 18.864 29.452 65.787 0.917 -5.192 2.134 H5 NX3 30 NX3 HN7 HN7 H 0 1 N N N 22.634 32.207 63.852 4.098 -1.840 -0.179 HN7 NX3 31 NX3 H11 H11 H 0 1 N N N 17.762 28.217 61.653 -2.638 -2.949 0.074 H11 NX3 32 NX3 H11A H11A H 0 0 N N N 16.883 29.771 61.441 -2.497 -2.036 1.595 H11A NX3 33 NX3 H13 H13 H 0 1 N N N 16.488 30.655 59.033 -3.947 -2.084 -1.778 H13 NX3 34 NX3 H14 H14 H 0 1 N N N 15.748 29.937 56.722 -5.825 -0.649 -2.468 H14 NX3 35 NX3 H17 H17 H 0 1 N N N 17.869 26.587 59.975 -3.613 0.101 1.869 H17 NX3 36 NX3 H23 H23 H 0 1 N N N 24.356 31.850 59.752 2.133 2.029 -1.436 H23 NX3 37 NX3 H24 H24 H 0 1 N N N 26.657 30.871 59.236 1.718 4.080 -0.140 H24 NX3 38 NX3 H25 H25 H 0 1 N N N 28.512 31.277 60.917 3.320 4.793 1.586 H25 NX3 39 NX3 H27 H27 H 0 1 N N N 25.839 33.544 63.529 5.756 1.386 0.719 H27 NX3 40 NX3 HN28 HN28 H 0 0 N N N 27.997 33.195 63.996 5.392 4.348 2.750 HN28 NX3 41 NX3 HN2A HN2A H 0 0 N N N 28.687 31.783 63.555 6.351 3.012 2.407 HN2A NX3 42 # 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 NX3 C2 S1 SING Y N 1 NX3 S1 C5 SING Y N 2 NX3 C6 C2 SING N N 3 NX3 C3 C2 DOUB Y N 4 NX3 S10 C3 SING N N 5 NX3 C3 C4 SING Y N 6 NX3 C4 C5 DOUB Y N 7 NX3 C4 H4 SING N N 8 NX3 C5 H5 SING N N 9 NX3 O8 C6 DOUB N N 10 NX3 C6 N7 SING N N 11 NX3 S9 N7 SING N N 12 NX3 N7 HN7 SING N N 13 NX3 O21 S9 DOUB N N 14 NX3 C22 S9 SING N N 15 NX3 S9 O20 DOUB N N 16 NX3 S10 C11 SING N N 17 NX3 C12 C11 SING N N 18 NX3 C11 H11 SING N N 19 NX3 C11 H11A SING N N 20 NX3 C13 C12 DOUB Y N 21 NX3 C17 C12 SING Y N 22 NX3 C14 C13 SING Y N 23 NX3 C13 H13 SING N N 24 NX3 C15 C14 DOUB Y N 25 NX3 C14 H14 SING N N 26 NX3 CL19 C15 SING N N 27 NX3 C15 C16 SING Y N 28 NX3 CL18 C16 SING N N 29 NX3 C16 C17 DOUB Y N 30 NX3 C17 H17 SING N N 31 NX3 C23 C22 DOUB Y N 32 NX3 C22 C27 SING Y N 33 NX3 C24 C23 SING Y N 34 NX3 C23 H23 SING N N 35 NX3 C24 C25 DOUB Y N 36 NX3 C24 H24 SING N N 37 NX3 C25 C26 SING Y N 38 NX3 C25 H25 SING N N 39 NX3 C26 C27 DOUB Y N 40 NX3 C26 N28 SING N N 41 NX3 C27 H27 SING N N 42 NX3 N28 HN28 SING N N 43 NX3 N28 HN2A SING N N 44 # 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 NX3 SMILES ACDLabs 12.01 "O=S(=O)(c1cc(N)ccc1)NC(=O)c3sccc3SCc2cc(Cl)c(Cl)cc2" NX3 SMILES_CANONICAL CACTVS 3.370 "Nc1cccc(c1)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3" NX3 SMILES CACTVS 3.370 "Nc1cccc(c1)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3" NX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3)Cl)Cl)N" NX3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3)Cl)Cl)N" NX3 InChI InChI 1.03 "InChI=1S/C18H14Cl2N2O3S3/c19-14-5-4-11(8-15(14)20)10-27-16-6-7-26-17(16)18(23)22-28(24,25)13-3-1-2-12(21)9-13/h1-9H,10,21H2,(H,22,23)" NX3 InChIKey InChI 1.03 FLQMGJTZJKTWPI-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 NX3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide" NX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-aminophenyl)sulfonyl-3-[(3,4-dichlorophenyl)methylsulfanyl]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 NX3 "Create component" 2011-01-24 RCSB NX3 "Modify aromatic_flag" 2011-06-04 RCSB NX3 "Modify descriptor" 2011-06-04 RCSB #