data_INY # _chem_comp.id INY _chem_comp.name CARPROPAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 Cl3 N O" _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 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by CRP _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 334.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7STD _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 INY CL1 CL1 CL 0 0 N N N 36.386 35.753 10.642 1.041 -0.049 6.606 CL1 INY 1 INY C1 C1 C 0 1 Y N N 34.813 35.353 11.286 0.330 -0.017 5.023 C1 INY 2 INY C2A C2A C 0 1 Y N N 34.401 34.036 11.374 -0.819 -0.742 4.765 C2A INY 3 INY C3A C3A C 0 1 Y N N 33.136 33.745 11.827 -1.384 -0.716 3.504 C3A INY 4 INY C4 C4 C 0 1 Y N N 32.283 34.744 12.222 -0.801 0.033 2.500 C4 INY 5 INY C3B C3B C 0 1 Y N N 32.717 36.034 12.161 0.350 0.754 2.756 C3B INY 6 INY C2B C2B C 0 1 Y N N 33.972 36.346 11.690 0.913 0.733 4.018 C2B INY 7 INY C5 C5 C 0 1 N N R 30.874 34.404 12.713 -1.417 0.061 1.126 C5 INY 8 INY C6 C6 C 0 1 N N N 29.970 34.047 11.500 -2.429 1.206 1.043 C6 INY 9 INY N1 N1 N 0 1 N N N 30.913 33.291 13.678 -0.368 0.264 0.124 N1 INY 10 INY C7 C7 C 0 1 N N N 31.174 33.520 14.989 -0.510 -0.250 -1.113 C7 INY 11 INY O1 O1 O 0 1 N N N 31.259 34.661 15.469 -1.461 -0.957 -1.371 O1 INY 12 INY C8 C8 C 0 1 N N S 31.394 32.332 15.887 0.513 0.053 -2.177 C8 INY 13 INY C9A C9A C 0 1 N N N 30.177 32.041 16.835 0.023 0.145 -3.624 C9A INY 14 INY CL15 CL15 CL 0 0 N N N 28.657 32.896 16.643 1.132 -0.445 -4.917 CL15 INY 15 INY CL16 CL16 CL 0 0 N N N 30.524 31.475 18.476 -1.734 -0.119 -3.925 CL16 INY 16 INY C9B C9B C 0 1 N N R 30.479 31.095 15.619 0.427 1.414 -2.871 C9B INY 17 INY C C C 0 1 N N N 34.041 32.130 15.606 1.775 -1.944 -1.365 C INY 18 INY C17 C17 C 0 1 N N N 32.817 32.313 16.516 1.906 -0.531 -1.939 C17 INY 19 INY C12 C12 C 0 1 N N N 30.896 29.620 15.888 1.742 2.085 -3.274 C12 INY 20 INY H2A H2A H 0 1 N N N 35.081 33.217 11.083 -1.275 -1.328 5.550 H2A INY 21 INY H3A H3A H 0 1 N N N 32.800 32.695 11.874 -2.281 -1.283 3.303 H3A INY 22 INY H3B H3B H 0 1 N N N 32.041 36.838 12.498 0.805 1.340 1.971 H3B INY 23 INY H2B H2B H 0 1 N N N 34.305 37.396 11.636 1.811 1.300 4.218 H2B INY 24 INY H5 H5 H 0 1 N N N 30.447 35.293 13.233 -1.924 -0.884 0.935 H5 INY 25 INY H61 1H6 H 0 1 N N N 28.943 33.799 11.857 -1.923 2.152 1.233 H61 INY 26 INY H62 2H6 H 0 1 N N N 29.963 34.852 10.729 -2.875 1.226 0.049 H62 INY 27 INY H63 3H6 H 0 1 N N N 30.405 33.231 10.876 -3.210 1.055 1.789 H63 INY 28 INY H99 H99 H 0 1 N N N 30.751 32.315 13.426 0.428 0.768 0.351 H99 INY 29 INY H9B H9B H 0 1 N N N 29.942 30.732 14.711 -0.368 2.089 -2.559 H9B INY 30 INY H1 H1 H 0 1 N N N 35.060 32.116 16.056 2.763 -2.395 -1.282 H1 INY 31 INY H2 H2 H 0 1 N N N 33.903 31.199 15.006 1.314 -1.894 -0.378 H2 INY 32 INY H3 H3 H 0 1 N N N 34.013 32.910 14.810 1.153 -2.548 -2.026 H3 INY 33 INY H171 1H17 H 0 0 N N N 32.954 33.243 17.115 2.449 0.097 -1.233 H171 INY 34 INY H172 2H17 H 0 0 N N N 32.844 31.532 17.311 2.450 -0.572 -2.883 H172 INY 35 INY H121 1H12 H 0 0 N N N 30.242 28.736 15.696 1.530 3.040 -3.754 H121 INY 36 INY H122 2H12 H 0 0 N N N 31.848 29.445 15.335 2.351 2.253 -2.385 H122 INY 37 INY H123 3H12 H 0 0 N N N 31.216 29.562 16.954 2.282 1.441 -3.968 H123 INY 38 # 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 INY CL1 C1 SING N N 1 INY C1 C2A DOUB Y N 2 INY C1 C2B SING Y N 3 INY C2A C3A SING Y N 4 INY C2A H2A SING N N 5 INY C3A C4 DOUB Y N 6 INY C3A H3A SING N N 7 INY C4 C3B SING Y N 8 INY C4 C5 SING N N 9 INY C3B C2B DOUB Y N 10 INY C3B H3B SING N N 11 INY C2B H2B SING N N 12 INY C5 C6 SING N N 13 INY C5 N1 SING N N 14 INY C5 H5 SING N N 15 INY C6 H61 SING N N 16 INY C6 H62 SING N N 17 INY C6 H63 SING N N 18 INY N1 C7 SING N N 19 INY N1 H99 SING N N 20 INY C7 O1 DOUB N N 21 INY C7 C8 SING N N 22 INY C8 C9A SING N N 23 INY C8 C9B SING N N 24 INY C8 C17 SING N N 25 INY C9A CL15 SING N N 26 INY C9A CL16 SING N N 27 INY C9A C9B SING N N 28 INY C9B C12 SING N N 29 INY C9B H9B SING N N 30 INY C C17 SING N N 31 INY C H1 SING N N 32 INY C H2 SING N N 33 INY C H3 SING N N 34 INY C17 H171 SING N N 35 INY C17 H172 SING N N 36 INY C12 H121 SING N N 37 INY C12 H122 SING N N 38 INY C12 H123 SING N N 39 # 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 INY SMILES ACDLabs 10.04 "O=C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl" INY InChI InChI 1.02b "InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1/f/h19H" INY InChIKey InChI 1.02b RXDMAYSSBPYBFW-BKNKQNNZDK INY SMILES_CANONICAL CACTVS 3.341 "CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2" INY SMILES CACTVS 3.341 "CC[C]1([CH](C)C1(Cl)Cl)C(=O)N[CH](C)c2ccc(Cl)cc2" INY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl" INY SMILES "OpenEye OEToolkits" 1.5.0 "CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl" # 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 INY "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide" INY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methyl-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 INY "Create component" 1999-07-08 RCSB #