data_P9M # _chem_comp.id P9M _chem_comp.name "N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 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 2011-11-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 334.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9M _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 4A9M _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 P9M O3 O3 O 0 1 N N N 2.500 4.302 21.593 2.115 -2.665 1.093 O3 P9M 1 P9M S S S 0 1 N N N 2.772 4.854 20.301 1.729 -1.298 1.137 S P9M 2 P9M O2 O2 O 0 1 N N N 2.457 4.089 19.130 1.346 -0.638 2.336 O2 P9M 3 P9M N2 N2 N 0 1 N N N 4.344 5.194 20.243 2.997 -0.435 0.513 N2 P9M 4 P9M C13 C13 C 0 1 N N N 4.973 6.046 21.275 2.890 1.019 0.363 C13 P9M 5 P9M C17 C17 C 0 1 N N N 6.296 5.438 21.754 4.250 1.679 0.648 C17 P9M 6 P9M C16 C16 C 0 1 N N N 7.092 6.627 22.285 4.663 2.414 -0.644 C16 P9M 7 P9M C15 C15 C 0 1 N N N 6.518 7.861 21.615 3.324 2.670 -1.379 C15 P9M 8 P9M C14 C14 C 0 1 N N N 5.416 7.379 20.680 2.523 1.375 -1.092 C14 P9M 9 P9M C11 C11 C 0 1 Y N N 1.860 6.371 20.169 0.379 -1.125 0.019 C11 P9M 10 P9M C9 C9 C 0 1 Y N N 1.975 7.241 19.072 0.465 -1.656 -1.255 C9 P9M 11 P9M C10 C10 C 0 1 N N N 2.878 7.011 17.883 1.714 -2.382 -1.683 C10 P9M 12 P9M C8 C8 C 0 1 Y N N 1.187 8.407 19.098 -0.591 -1.524 -2.138 C8 P9M 13 P9M C7 C7 C 0 1 Y N N 0.326 8.703 20.158 -1.738 -0.860 -1.751 C7 P9M 14 P9M C12 C12 C 0 1 Y N N 1.010 6.664 21.220 -0.765 -0.465 0.418 C12 P9M 15 P9M C6 C6 C 0 1 Y N N 0.234 7.812 21.228 -1.830 -0.323 -0.469 C6 P9M 16 P9M C5 C5 C 0 1 Y N N -0.641 8.080 22.387 -3.061 0.393 -0.048 C5 P9M 17 P9M C2 C2 C 0 1 Y N N -0.830 9.286 23.090 -4.373 -0.134 0.113 C2 P9M 18 P9M C1 C1 C 0 1 N N N -0.247 10.648 22.838 -4.809 -1.559 -0.112 C1 P9M 19 P9M C3 C3 C 0 1 Y N N -1.394 7.156 23.034 -3.199 1.711 0.282 C3 P9M 20 P9M C4 C4 C 0 1 N N N -1.666 5.688 22.851 -2.117 2.759 0.292 C4 P9M 21 P9M O1 O1 O 0 1 Y N N -2.039 7.738 24.062 -4.491 1.886 0.593 O1 P9M 22 P9M N1 N1 N 0 1 Y N N -1.665 9.120 24.086 -5.120 0.859 0.495 N1 P9M 23 P9M H2 H2 H 0 1 N N N 4.826 4.318 20.264 3.810 -0.891 0.246 H2 P9M 24 P9M H13 H13 H 0 1 N N N 4.294 6.209 22.125 2.135 1.409 1.046 H13 P9M 25 P9M H171 H171 H 0 0 N N N 6.119 4.701 22.551 4.156 2.391 1.468 H171 P9M 26 P9M H172 H172 H 0 0 N N N 6.827 4.956 20.920 4.990 0.918 0.897 H172 P9M 27 P9M H141 H141 H 0 0 N N N 5.803 7.241 19.660 2.831 0.578 -1.769 H141 P9M 28 P9M H142 H142 H 0 0 N N N 4.580 8.094 20.661 1.453 1.561 -1.181 H142 P9M 29 P9M H161 H161 H 0 0 N N N 6.982 6.701 23.377 5.154 3.358 -0.407 H161 P9M 30 P9M H162 H162 H 0 0 N N N 8.156 6.516 22.030 5.316 1.785 -1.249 H162 P9M 31 P9M H151 H151 H 0 0 N N N 6.102 8.544 22.371 2.815 3.539 -0.963 H151 P9M 32 P9M H152 H152 H 0 0 N N N 7.301 8.380 21.042 3.488 2.792 -2.450 H152 P9M 33 P9M H12 H12 H 0 1 N N N 0.950 5.981 22.055 -0.834 -0.054 1.415 H12 P9M 34 P9M H101 H101 H 0 0 N N N 2.333 6.448 17.111 1.662 -3.420 -1.354 H101 P9M 35 P9M H102 H102 H 0 0 N N N 3.198 7.980 17.473 1.800 -2.349 -2.769 H102 P9M 36 P9M H103 H103 H 0 0 N N N 3.762 6.437 18.199 2.585 -1.903 -1.235 H103 P9M 37 P9M H8 H8 H 0 1 N N N 1.250 9.097 18.270 -0.519 -1.941 -3.132 H8 P9M 38 P9M H7 H7 H 0 1 N N N -0.261 9.610 20.149 -2.562 -0.756 -2.442 H7 P9M 39 P9M H11C H11C H 0 0 N N N -0.637 11.358 23.583 -4.705 -2.122 0.816 H11C P9M 40 P9M H12C H12C H 0 0 N N N 0.849 10.598 22.918 -5.851 -1.574 -0.431 H12C P9M 41 P9M H13C H13C H 0 0 N N N -0.526 10.985 21.829 -4.186 -2.012 -0.883 H13C P9M 42 P9M H41C H41C H 0 0 N N N -2.371 5.346 23.623 -2.063 3.236 -0.686 H41C P9M 43 P9M H42C H42C H 0 0 N N N -2.101 5.517 21.855 -2.345 3.509 1.050 H42C P9M 44 P9M H43C H43C H 0 0 N N N -0.724 5.127 22.941 -1.160 2.291 0.522 H43C P9M 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 P9M O3 S DOUB N N 1 P9M S O2 DOUB N N 2 P9M S N2 SING N N 3 P9M S C11 SING N N 4 P9M N2 C13 SING N N 5 P9M C13 C17 SING N N 6 P9M C13 C14 SING N N 7 P9M C17 C16 SING N N 8 P9M C16 C15 SING N N 9 P9M C15 C14 SING N N 10 P9M C11 C9 SING Y N 11 P9M C11 C12 DOUB Y N 12 P9M C9 C10 SING N N 13 P9M C9 C8 DOUB Y N 14 P9M C8 C7 SING Y N 15 P9M C7 C6 DOUB Y N 16 P9M C12 C6 SING Y N 17 P9M C6 C5 SING N N 18 P9M C5 C2 SING Y N 19 P9M C5 C3 DOUB Y N 20 P9M C2 C1 SING N N 21 P9M C2 N1 DOUB Y N 22 P9M C3 C4 SING N N 23 P9M C3 O1 SING Y N 24 P9M O1 N1 SING Y N 25 P9M N2 H2 SING N N 26 P9M C13 H13 SING N N 27 P9M C17 H171 SING N N 28 P9M C17 H172 SING N N 29 P9M C14 H141 SING N N 30 P9M C14 H142 SING N N 31 P9M C16 H161 SING N N 32 P9M C16 H162 SING N N 33 P9M C15 H151 SING N N 34 P9M C15 H152 SING N N 35 P9M C12 H12 SING N N 36 P9M C10 H101 SING N N 37 P9M C10 H102 SING N N 38 P9M C10 H103 SING N N 39 P9M C8 H8 SING N N 40 P9M C7 H7 SING N N 41 P9M C1 H11C SING N N 42 P9M C1 H12C SING N N 43 P9M C1 H13C SING N N 44 P9M C4 H41C SING N N 45 P9M C4 H42C SING N N 46 P9M C4 H43C SING N N 47 # 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 P9M SMILES ACDLabs 12.01 "O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3" P9M InChI InChI 1.03 "InChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3" P9M InChIKey InChI 1.03 YTFPNQZFSVSZGW-UHFFFAOYSA-N P9M SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3" P9M SMILES CACTVS 3.385 "Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3" P9M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C" P9M SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C" # 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 P9M "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide" P9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9M "Create component" 2011-11-26 EBI P9M "Modify descriptor" 2014-09-05 RCSB #