data_2H2 # _chem_comp.id 2H2 _chem_comp.name "4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-13 _chem_comp.pdbx_modified_date 2014-06-20 _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 410.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2H2 _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 4M3D _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 2H2 O2 O2 O 0 1 N N N 27.434 -2.541 -5.247 6.218 -1.001 -1.935 O2 2H2 1 2H2 S S S 0 1 N N N 26.310 -3.418 -4.985 6.145 -1.066 -0.517 S 2H2 2 2H2 O1 O1 O 0 1 N N N 25.911 -4.149 -6.180 6.585 -2.189 0.233 O1 2H2 3 2H2 C13 C13 C 0 1 Y N N 25.029 -2.564 -4.475 7.043 0.322 0.091 C13 2H2 4 2H2 C18 C18 C 0 1 Y N N 23.744 -2.812 -4.994 7.215 1.438 -0.707 C18 2H2 5 2H2 C17 C17 C 0 1 Y N N 22.642 -2.082 -4.522 7.921 2.527 -0.229 C17 2H2 6 2H2 C16 C16 C 0 1 Y N N 22.786 -1.100 -3.546 8.453 2.500 1.046 C16 2H2 7 2H2 C15 C15 C 0 1 Y N N 24.070 -0.858 -3.037 8.281 1.385 1.844 C15 2H2 8 2H2 C14 C14 C 0 1 Y N N 25.190 -1.573 -3.491 7.572 0.298 1.368 C14 2H2 9 2H2 N1 N1 N 0 1 N N N 26.768 -4.450 -3.878 4.554 -0.832 -0.120 N1 2H2 10 2H2 C12 C12 C 0 1 N N N 25.833 -5.547 -3.623 3.808 0.283 -0.708 C12 2H2 11 2H2 C11 C11 C 0 1 N N N 26.254 -6.908 -4.104 2.367 0.076 -0.497 C11 2H2 12 2H2 C10 C10 C 0 1 N N N 26.555 -7.998 -4.457 1.217 -0.090 -0.328 C10 2H2 13 2H2 C7 C7 C 0 1 Y N N 26.859 -9.209 -4.856 -0.186 -0.292 -0.123 C7 2H2 14 2H2 C6 C6 C 0 1 Y N N 27.269 -10.184 -3.964 -1.104 0.647 -0.599 C6 2H2 15 2H2 C5 C5 C 0 1 Y N N 27.499 -11.477 -4.445 -2.452 0.452 -0.402 C5 2H2 16 2H2 C8 C8 C 0 1 Y N N 26.566 -9.537 -6.188 -0.636 -1.432 0.549 C8 2H2 17 2H2 C9 C9 C 0 1 Y N N 26.781 -10.791 -6.698 -1.984 -1.626 0.747 C9 2H2 18 2H2 C4 C4 C 0 1 Y N N 27.261 -11.773 -5.826 -2.902 -0.684 0.275 C4 2H2 19 2H2 C3 C3 C 0 1 N N N 27.532 -13.146 -6.355 -4.349 -0.893 0.487 C3 2H2 20 2H2 O O O 0 1 N N N 27.434 -13.307 -7.569 -4.741 -1.884 1.072 O 2H2 21 2H2 N N N 0 1 N N N 27.926 -14.133 -5.515 -5.235 0.016 0.032 N 2H2 22 2H2 C2 C2 C 0 1 N N N 28.236 -15.450 -5.983 -6.670 -0.191 0.243 C2 2H2 23 2H2 C1 C1 C 0 1 N N N 29.683 -15.435 -6.536 -7.448 0.977 -0.365 C1 2H2 24 2H2 C C C 0 1 N N N 30.076 -16.627 -7.391 -8.947 0.761 -0.146 C 2H2 25 2H2 F F F 0 1 N N N 29.941 -17.793 -6.777 -9.211 0.688 1.226 F 2H2 26 2H2 F1 F1 F 0 1 N N N 29.315 -16.631 -8.447 -9.658 1.829 -0.702 F1 2H2 27 2H2 F2 F2 F 0 1 N N N 31.321 -16.482 -7.802 -9.341 -0.432 -0.761 F2 2H2 28 2H2 H1 H1 H 0 1 N N N 23.606 -3.565 -5.756 6.799 1.459 -1.703 H1 2H2 29 2H2 H2 H2 H 0 1 N N N 21.661 -2.287 -4.925 8.056 3.398 -0.853 H2 2H2 30 2H2 H3 H3 H 0 1 N N N 21.933 -0.540 -3.191 9.005 3.351 1.418 H3 2H2 31 2H2 H4 H4 H 0 1 N N N 24.201 -0.102 -2.276 8.697 1.364 2.840 H4 2H2 32 2H2 H5 H5 H 0 1 N N N 26.169 -1.363 -3.087 7.433 -0.572 1.993 H5 2H2 33 2H2 H6 H6 H 0 1 N N N 27.639 -4.847 -4.167 4.116 -1.434 0.502 H6 2H2 34 2H2 H7 H7 H 0 1 N N N 24.881 -5.297 -4.115 4.115 1.216 -0.234 H7 2H2 35 2H2 H8 H8 H 0 1 N N N 25.678 -5.609 -2.536 4.015 0.335 -1.777 H8 2H2 36 2H2 H9 H9 H 0 1 N N N 27.408 -9.952 -2.919 -0.756 1.525 -1.122 H9 2H2 37 2H2 H10 H10 H 0 1 N N N 27.854 -12.249 -3.778 -3.162 1.179 -0.769 H10 2H2 38 2H2 H11 H11 H 0 1 N N N 26.157 -8.775 -6.834 0.073 -2.160 0.914 H11 2H2 39 2H2 H12 H12 H 0 1 N N N 26.586 -11.013 -7.737 -2.332 -2.507 1.266 H12 2H2 40 2H2 H13 H13 H 0 1 N N N 28.003 -13.936 -4.538 -4.922 0.807 -0.434 H13 2H2 41 2H2 H14 H14 H 0 1 N N N 27.535 -15.737 -6.780 -6.977 -1.121 -0.236 H14 2H2 42 2H2 H15 H15 H 0 1 N N N 28.161 -16.168 -5.153 -6.876 -0.248 1.312 H15 2H2 43 2H2 H16 H16 H 0 1 N N N 30.371 -15.393 -5.679 -7.141 1.907 0.114 H16 2H2 44 2H2 H17 H17 H 0 1 N N N 29.802 -14.528 -7.147 -7.242 1.034 -1.434 H17 2H2 45 # 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 2H2 F1 C SING N N 1 2H2 F2 C SING N N 2 2H2 O C3 DOUB N N 3 2H2 C F SING N N 4 2H2 C C1 SING N N 5 2H2 C9 C8 DOUB Y N 6 2H2 C9 C4 SING Y N 7 2H2 C1 C2 SING N N 8 2H2 C3 C4 SING N N 9 2H2 C3 N SING N N 10 2H2 C8 C7 SING Y N 11 2H2 O1 S DOUB N N 12 2H2 C2 N SING N N 13 2H2 C4 C5 DOUB Y N 14 2H2 O2 S DOUB N N 15 2H2 C18 C17 DOUB Y N 16 2H2 C18 C13 SING Y N 17 2H2 S C13 SING N N 18 2H2 S N1 SING N N 19 2H2 C7 C10 SING N N 20 2H2 C7 C6 DOUB Y N 21 2H2 C17 C16 SING Y N 22 2H2 C13 C14 DOUB Y N 23 2H2 C10 C11 TRIP N N 24 2H2 C5 C6 SING Y N 25 2H2 C11 C12 SING N N 26 2H2 N1 C12 SING N N 27 2H2 C16 C15 DOUB Y N 28 2H2 C14 C15 SING Y N 29 2H2 C18 H1 SING N N 30 2H2 C17 H2 SING N N 31 2H2 C16 H3 SING N N 32 2H2 C15 H4 SING N N 33 2H2 C14 H5 SING N N 34 2H2 N1 H6 SING N N 35 2H2 C12 H7 SING N N 36 2H2 C12 H8 SING N N 37 2H2 C6 H9 SING N N 38 2H2 C5 H10 SING N N 39 2H2 C8 H11 SING N N 40 2H2 C9 H12 SING N N 41 2H2 N H13 SING N N 42 2H2 C2 H14 SING N N 43 2H2 C2 H15 SING N N 44 2H2 C1 H16 SING N N 45 2H2 C1 H17 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 2H2 SMILES ACDLabs 12.01 "O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2" 2H2 InChI InChI 1.03 "InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)" 2H2 InChIKey InChI 1.03 DQYDOIDOCLZFRS-UHFFFAOYSA-N 2H2 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" 2H2 SMILES CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" 2H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F" 2H2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F" # 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 2H2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide" 2H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[3-(phenylsulfonylamino)prop-1-ynyl]-N-[3,3,3-tris(fluoranyl)propyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2H2 "Create component" 2013-08-13 RCSB 2H2 "Initial release" 2014-06-25 RCSB #