data_MS2 # _chem_comp.id MS2 _chem_comp.name "2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Br Cl2 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 413.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MS2 _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 6STD _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 MS2 C C C 0 1 N N N 31.096 29.635 15.571 5.533 0.605 0.694 C MS2 1 MS2 BR1 BR1 BR 0 0 N N N 36.694 36.085 10.643 -5.762 0.728 -0.419 BR1 MS2 2 MS2 C1 C1 C 0 1 Y N N 34.989 35.600 11.242 -4.086 -0.054 -0.023 C1 MS2 3 MS2 C2A C2A C 0 1 Y N N 34.631 34.241 11.329 -3.839 -0.556 1.242 C2A MS2 4 MS2 C3A C3A C 0 1 Y N N 33.352 33.877 11.777 -2.614 -1.127 1.531 C3A MS2 5 MS2 C4 C4 C 0 1 Y N N 32.404 34.872 12.159 -1.636 -1.197 0.556 C4 MS2 6 MS2 C3B C3B C 0 1 Y N N 32.773 36.233 12.075 -1.883 -0.696 -0.709 C3B MS2 7 MS2 C2B C2B C 0 1 Y N N 34.067 36.593 11.619 -3.110 -0.130 -1.000 C2B MS2 8 MS2 C5 C5 C 0 1 N N R 31.010 34.443 12.651 -0.301 -1.820 0.872 C5 MS2 9 MS2 C6 C6 C 0 1 N N N 30.154 34.077 11.412 -0.260 -3.247 0.320 C6 MS2 10 MS2 N1 N1 N 0 1 N N N 31.193 33.310 13.520 0.766 -1.027 0.255 N1 MS2 11 MS2 C7 C7 C 0 1 N N N 31.312 33.485 14.839 2.019 -1.083 0.749 C7 MS2 12 MS2 O1 O1 O 0 1 N N N 31.274 34.577 15.412 2.283 -1.857 1.644 O1 MS2 13 MS2 C8 C8 C 0 1 N N R 31.542 32.275 15.642 3.090 -0.184 0.188 C8 MS2 14 MS2 C9A C9A C 0 1 N N N 30.530 31.949 16.780 3.017 1.304 0.534 C9A MS2 15 MS2 CL15 CL15 CL 0 0 N N N 29.084 32.938 16.989 1.655 1.849 1.582 CL15 MS2 16 MS2 CL16 CL16 CL 0 0 N N N 31.184 31.327 18.268 3.546 2.479 -0.727 CL16 MS2 17 MS2 C17 C17 C 0 1 N N R 30.533 31.080 15.496 4.091 0.422 1.174 C17 MS2 18 MS2 O9B O9B O 0 1 N N N 33.814 31.673 14.490 4.234 -1.949 -1.426 O9B MS2 19 MS2 S9B S9B S 0 1 N N S 33.313 31.911 15.843 3.703 -0.632 -1.460 S9B MS2 20 MS2 C12 C12 C 0 1 N N N 33.951 33.518 16.365 2.199 -0.611 -2.474 C12 MS2 21 MS2 H1 H1 H 0 1 N N N 30.379 28.786 15.467 5.546 1.265 -0.173 H1 MS2 22 MS2 H2 H2 H 0 1 N N N 31.909 29.520 14.816 6.129 1.043 1.494 H2 MS2 23 MS2 H3 H3 H 0 1 N N N 31.668 29.515 16.520 5.950 -0.364 0.420 H3 MS2 24 MS2 H2A H2A H 0 1 N N N 35.355 33.458 11.045 -4.602 -0.501 2.004 H2A MS2 25 MS2 H3A H3A H 0 1 N N N 33.091 32.806 11.829 -2.420 -1.519 2.519 H3A MS2 26 MS2 H3B H3B H 0 1 N N N 32.050 37.014 12.365 -1.119 -0.751 -1.470 H3B MS2 27 MS2 H2B H2B H 0 1 N N N 34.359 37.654 11.557 -3.305 0.257 -1.989 H2B MS2 28 MS2 H5 H5 H 0 1 N N N 30.487 35.252 13.211 -0.157 -1.844 1.952 H5 MS2 29 MS2 H61 1H6 H 0 1 N N N 29.144 33.766 11.768 0.706 -3.697 0.548 H61 MS2 30 MS2 H62 2H6 H 0 1 N N N 30.111 34.899 10.660 -1.053 -3.836 0.779 H62 MS2 31 MS2 H63 3H6 H 0 1 N N N 30.638 33.308 10.765 -0.403 -3.222 -0.760 H63 MS2 32 MS2 H99 H99 H 0 1 N N N 31.246 32.391 13.132 0.570 -0.462 -0.508 H99 MS2 33 MS2 H17 H17 H 0 1 N N N 29.760 30.779 14.749 3.975 0.170 2.228 H17 MS2 34 MS2 H121 1H12 H 0 0 N N N 35.036 33.294 16.488 1.785 0.397 -2.489 H121 MS2 35 MS2 H122 2H12 H 0 0 N N N 33.713 34.368 15.684 2.442 -0.920 -3.491 H122 MS2 36 MS2 H123 3H12 H 0 0 N N N 33.451 33.961 17.257 1.466 -1.299 -2.051 H123 MS2 37 # 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 MS2 C C17 SING N N 1 MS2 C H1 SING N N 2 MS2 C H2 SING N N 3 MS2 C H3 SING N N 4 MS2 BR1 C1 SING N N 5 MS2 C1 C2A DOUB Y N 6 MS2 C1 C2B SING Y N 7 MS2 C2A C3A SING Y N 8 MS2 C2A H2A SING N N 9 MS2 C3A C4 DOUB Y N 10 MS2 C3A H3A SING N N 11 MS2 C4 C3B SING Y N 12 MS2 C4 C5 SING N N 13 MS2 C3B C2B DOUB Y N 14 MS2 C3B H3B SING N N 15 MS2 C2B H2B SING N N 16 MS2 C5 C6 SING N N 17 MS2 C5 N1 SING N N 18 MS2 C5 H5 SING N N 19 MS2 C6 H61 SING N N 20 MS2 C6 H62 SING N N 21 MS2 C6 H63 SING N N 22 MS2 N1 C7 SING N N 23 MS2 N1 H99 SING N N 24 MS2 C7 O1 DOUB N N 25 MS2 C7 C8 SING N N 26 MS2 C8 C9A SING N N 27 MS2 C8 C17 SING N N 28 MS2 C8 S9B SING N N 29 MS2 C9A CL15 SING N N 30 MS2 C9A CL16 SING N N 31 MS2 C9A C17 SING N N 32 MS2 C17 H17 SING N N 33 MS2 O9B S9B DOUB N N 34 MS2 S9B C12 SING N N 35 MS2 C12 H121 SING N N 36 MS2 C12 H122 SING N N 37 MS2 C12 H123 SING N N 38 # 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 MS2 SMILES ACDLabs 10.04 "O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(Cl)Cl" MS2 InChI InChI 1.03 "InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21+/m1/s1" MS2 InChIKey InChI 1.03 VMASMYSTIDDLTO-JOSUJJRFSA-N MS2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2ccc(Br)cc2" MS2 SMILES CACTVS 3.385 "C[CH](NC(=O)[C]1([CH](C)C1(Cl)Cl)[S](C)=O)c2ccc(Br)cc2" MS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)c2ccc(cc2)Br)[S@@](=O)C" MS2 SMILES "OpenEye OEToolkits" 1.7.5 "CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2)Br)S(=O)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 MS2 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropanecarboxamide" MS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropane-1-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 MS2 "Create component" 1999-07-08 RCSB MS2 "Modify descriptor" 2011-06-04 RCSB MS2 "Modify descriptor" 2012-01-05 RCSB MS2 "Modify coordinates" 2012-01-05 RCSB #