data_BV5 # _chem_comp.id BV5 _chem_comp.name "3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-PROPANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-25 _chem_comp.pdbx_modified_date 2014-07-10 _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 380.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BV5 _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 4BVC _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 BV5 C1 C1 C 0 1 Y N N -10.529 -1.835 -1.659 -3.397 0.373 -2.733 C1 BV5 1 BV5 C2 C2 C 0 1 Y N N -9.517 -2.681 -2.064 -2.922 1.666 -2.613 C2 BV5 2 BV5 C3 C3 C 0 1 Y N N -8.509 -3.015 -1.184 -2.345 2.086 -1.429 C3 BV5 3 BV5 C4 C4 C 0 1 Y N N -8.547 -2.487 0.088 -2.241 1.213 -0.362 C4 BV5 4 BV5 C5 C5 C 0 1 Y N N -9.548 -1.636 0.496 -2.717 -0.084 -0.481 C5 BV5 5 BV5 C6 C6 C 0 1 Y N N -10.559 -1.309 -0.384 -3.296 -0.503 -1.670 C6 BV5 6 BV5 O7 O7 O 0 1 N N N -9.499 -1.168 1.803 -2.616 -0.945 0.567 O7 BV5 7 BV5 C8 C8 C 0 1 N N N -9.491 0.259 1.922 -3.128 -2.265 0.373 C8 BV5 8 BV5 F9 F9 F 0 1 N N N -8.765 0.895 0.956 -2.447 -2.878 -0.684 F9 BV5 9 BV5 F10 F10 F 0 1 N N N -8.938 0.567 3.135 -2.944 -3.012 1.542 F10 BV5 10 BV5 F11 F11 F 0 1 N N N -10.776 0.714 1.888 -4.492 -2.197 0.073 F11 BV5 11 BV5 S12 S12 S 0 1 N N N -7.267 -2.893 1.236 -1.505 1.748 1.146 S12 BV5 12 BV5 O13 O13 O 0 1 N N N -6.933 -1.675 1.946 -1.090 3.091 0.936 O13 BV5 13 BV5 O14 O14 O 0 1 N N N -6.226 -3.590 0.503 -2.393 1.362 2.186 O14 BV5 14 BV5 N15 N15 N 0 1 N N N -8.112 -3.948 2.279 -0.123 0.860 1.359 N15 BV5 15 BV5 C16 C16 C 0 1 N N N -8.157 -5.344 2.050 0.900 0.987 0.491 C16 BV5 16 BV5 O17 O17 O 0 1 N N N -7.698 -5.868 1.050 0.848 1.819 -0.391 O17 BV5 17 BV5 C18 C18 C 0 1 N N N -8.805 -6.114 3.158 2.108 0.095 0.614 C18 BV5 18 BV5 C19 C19 C 0 1 N N N -10.286 -6.190 2.881 3.114 0.443 -0.486 C19 BV5 19 BV5 C20 C20 C 0 1 N N N -11.038 -7.073 3.866 4.340 -0.463 -0.360 C20 BV5 20 BV5 C21 C21 C 0 1 N N N -10.575 -6.869 5.306 5.291 -0.202 -1.532 C21 BV5 21 BV5 C22 C22 C 0 1 N N N -11.524 -7.504 6.311 6.543 -1.066 -1.368 C22 BV5 22 BV5 N23 N23 N 0 1 N N N -12.870 -6.949 6.143 7.203 -0.739 -0.098 N23 BV5 23 BV5 C24 C24 C 0 1 N N N -13.341 -7.363 4.823 6.326 -1.026 1.045 C24 BV5 24 BV5 C25 C25 C 0 1 N N N -12.502 -6.715 3.735 5.067 -0.161 0.953 C25 BV5 25 BV5 H1 H1 H 0 1 N N N -11.314 -1.579 -2.355 -3.851 0.049 -3.658 H1 BV5 26 BV5 H2 H2 H 0 1 N N N -9.514 -3.081 -3.067 -3.002 2.350 -3.445 H2 BV5 27 BV5 H6 H6 H 0 1 N N N -11.361 -0.652 -0.080 -3.668 -1.513 -1.765 H6 BV5 28 BV5 H3 H3 H 0 1 N N N -7.709 -3.675 -1.485 -1.974 3.096 -1.337 H3 BV5 29 BV5 H15 H15 H 0 1 N N N -8.588 -3.570 3.073 -0.050 0.249 2.108 H15 BV5 30 BV5 H181 H181 H 0 0 N N N -8.383 -7.129 3.202 2.571 0.243 1.590 H181 BV5 31 BV5 H182 H182 H 0 0 N N N -8.632 -5.603 4.117 1.803 -0.947 0.511 H182 BV5 32 BV5 H191 H191 H 0 0 N N N -10.704 -5.174 2.934 2.651 0.294 -1.461 H191 BV5 33 BV5 H192 H192 H 0 0 N N N -10.432 -6.594 1.868 3.419 1.484 -0.383 H192 BV5 34 BV5 H20 H20 H 0 1 N N N -10.895 -8.128 3.588 4.026 -1.506 -0.371 H20 BV5 35 BV5 H211 H211 H 0 0 N N N -9.579 -7.321 5.425 4.793 -0.456 -2.468 H211 BV5 36 BV5 H212 H212 H 0 0 N N N -10.515 -5.790 5.509 5.574 0.850 -1.544 H212 BV5 37 BV5 H251 H251 H 0 0 N N N -12.609 -5.623 3.806 5.347 0.893 0.980 H251 BV5 38 BV5 H252 H252 H 0 0 N N N -12.866 -7.056 2.754 4.410 -0.385 1.793 H252 BV5 39 BV5 H221 H221 H 0 0 N N N -11.554 -8.591 6.148 6.261 -2.119 -1.370 H221 BV5 40 BV5 H222 H222 H 0 0 N N N -11.168 -7.296 7.331 7.228 -0.873 -2.194 H222 BV5 41 BV5 H23 H23 H 0 1 N N N -13.479 -7.304 6.852 8.082 -1.227 -0.011 H23 BV5 42 BV5 H241 H241 H 0 0 N N N -13.264 -8.457 4.737 6.045 -2.079 1.031 H241 BV5 43 BV5 H242 H242 H 0 0 N N N -14.391 -7.059 4.701 6.854 -0.803 1.972 H242 BV5 44 # 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 BV5 C1 C2 SING Y N 1 BV5 C1 C6 DOUB Y N 2 BV5 C2 C3 DOUB Y N 3 BV5 C3 C4 SING Y N 4 BV5 C4 C5 DOUB Y N 5 BV5 C4 S12 SING N N 6 BV5 C5 C6 SING Y N 7 BV5 C5 O7 SING N N 8 BV5 O7 C8 SING N N 9 BV5 C8 F9 SING N N 10 BV5 C8 F10 SING N N 11 BV5 C8 F11 SING N N 12 BV5 S12 O13 DOUB N N 13 BV5 S12 O14 DOUB N N 14 BV5 S12 N15 SING N N 15 BV5 N15 C16 SING N N 16 BV5 C16 O17 DOUB N N 17 BV5 C16 C18 SING N N 18 BV5 C18 C19 SING N N 19 BV5 C19 C20 SING N N 20 BV5 C20 C21 SING N N 21 BV5 C20 C25 SING N N 22 BV5 C21 C22 SING N N 23 BV5 C22 N23 SING N N 24 BV5 N23 C24 SING N N 25 BV5 C24 C25 SING N N 26 BV5 C1 H1 SING N N 27 BV5 C2 H2 SING N N 28 BV5 C6 H6 SING N N 29 BV5 C3 H3 SING N N 30 BV5 N15 H15 SING N N 31 BV5 C18 H181 SING N N 32 BV5 C18 H182 SING N N 33 BV5 C19 H191 SING N N 34 BV5 C19 H192 SING N N 35 BV5 C20 H20 SING N N 36 BV5 C21 H211 SING N N 37 BV5 C21 H212 SING N N 38 BV5 C25 H251 SING N N 39 BV5 C25 H252 SING N N 40 BV5 C22 H221 SING N N 41 BV5 C22 H222 SING N N 42 BV5 N23 H23 SING N N 43 BV5 C24 H241 SING N N 44 BV5 C24 H242 SING N N 45 # 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 BV5 SMILES ACDLabs 12.01 "FC(F)(F)Oc1ccccc1S(=O)(=O)NC(=O)CCC2CCNCC2" BV5 InChI InChI 1.03 "InChI=1S/C15H19F3N2O4S/c16-15(17,18)24-12-3-1-2-4-13(12)25(22,23)20-14(21)6-5-11-7-9-19-10-8-11/h1-4,11,19H,5-10H2,(H,20,21)" BV5 InChIKey InChI 1.03 GEYPQDLUWKGWHC-UHFFFAOYSA-N BV5 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CCNCC2" BV5 SMILES CACTVS 3.385 "FC(F)(F)Oc1ccccc1[S](=O)(=O)NC(=O)CCC2CCNCC2" BV5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OC(F)(F)F)S(=O)(=O)NC(=O)CCC2CCNCC2" BV5 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OC(F)(F)F)S(=O)(=O)NC(=O)CCC2CCNCC2" # 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 BV5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(piperidin-4-yl)-N-{[2-(trifluoromethoxy)phenyl]sulfonyl}propanamide" BV5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-piperidin-4-yl-N-[2-(trifluoromethyloxy)phenyl]sulfonyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BV5 "Create component" 2013-06-25 EBI BV5 "Initial release" 2014-07-08 RCSB BV5 "Other modification" 2014-07-10 EBI #