data_1M8 # _chem_comp.id 1M8 _chem_comp.name "5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2013-06-07 _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 410.916 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1M8 _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 4KIN _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 1M8 C1 C1 C 0 1 Y N N 1.935 -2.288 -4.567 2.916 0.259 -0.057 C1 1M8 1 1M8 C2 C2 C 0 1 Y N N 2.563 -1.386 -5.423 4.297 0.427 -0.162 C2 1M8 2 1M8 C3 C3 C 0 1 Y N N 1.894 -0.977 -6.574 4.831 1.710 -0.296 C3 1M8 3 1M8 C4 C4 C 0 1 Y N N 0.630 -1.465 -6.862 3.994 2.806 -0.324 C4 1M8 4 1M8 C5 C5 C 0 1 Y N N -0.011 -2.384 -6.028 2.626 2.640 -0.220 C5 1M8 5 1M8 C6 C6 C 0 1 Y N N 0.675 -2.797 -4.874 2.083 1.367 -0.092 C6 1M8 6 1M8 C7 C7 C 0 1 N N N -1.364 -2.950 -6.392 1.719 3.844 -0.250 C7 1M8 7 1M8 N8 N8 N 0 1 N N N 0.078 -3.740 -4.007 0.698 1.205 0.013 N8 1M8 8 1M8 C9 C9 C 0 1 N N N 3.948 -0.980 -5.012 5.191 -0.750 -0.132 C9 1M8 9 1M8 N10 N10 N 0 1 N N N 4.485 0.104 -5.611 6.525 -0.586 -0.234 N10 1M8 10 1M8 O11 O11 O 0 1 N N N 4.556 -1.622 -4.152 4.723 -1.866 -0.014 O11 1M8 11 1M8 C12 C12 C 0 1 N N N 5.835 0.586 -5.307 7.411 -1.752 -0.203 C12 1M8 12 1M8 C13 C13 C 0 1 N N N 6.982 -0.327 -5.576 8.777 -1.618 -0.879 C13 1M8 13 1M8 C14 C14 C 0 1 N N N 6.760 0.871 -6.440 8.679 -1.653 0.648 C14 1M8 14 1M8 C15 C15 C 0 1 N N N -0.534 -3.401 -2.864 0.192 0.118 0.629 C15 1M8 15 1M8 C16 C16 C 0 1 Y N N -1.045 -4.523 -2.060 -1.254 -0.114 0.634 C16 1M8 16 1M8 C17 C17 C 0 1 Y N N -0.878 -5.899 -2.065 -1.879 -1.174 1.228 C17 1M8 17 1M8 C18 C18 C 0 1 Y N N -1.521 -6.538 -0.990 -3.241 -1.179 1.101 C18 1M8 18 1M8 C19 C19 C 0 1 Y N N -2.167 -5.657 -0.139 -3.755 -0.126 0.403 C19 1M8 19 1M8 S20 S20 S 0 1 Y N N -1.961 -4.024 -0.683 -2.450 0.933 -0.118 S20 1M8 20 1M8 O21 O21 O 0 1 N N N -0.592 -2.244 -2.424 0.937 -0.671 1.181 O21 1M8 21 1M8 C22 C22 C 0 1 Y N N -2.939 -5.915 1.091 -5.190 0.095 0.129 C22 1M8 22 1M8 C23 C23 C 0 1 Y N N -4.241 -5.422 1.195 -5.772 1.335 0.399 C23 1M8 23 1M8 C24 C24 C 0 1 Y N N -4.989 -5.643 2.344 -7.113 1.535 0.140 C24 1M8 24 1M8 C25 C25 C 0 1 Y N N -4.456 -6.358 3.397 -7.880 0.510 -0.385 C25 1M8 25 1M8 C26 C26 C 0 1 Y N N -3.160 -6.841 3.325 -7.310 -0.721 -0.655 C26 1M8 26 1M8 C27 C27 C 0 1 Y N N -2.412 -6.608 2.179 -5.969 -0.934 -0.407 C27 1M8 27 1M8 CL1 CL28 CL 0 0 N N N -0.776 -7.162 2.147 -5.253 -2.477 -0.753 CL28 1M8 28 1M8 H1 H1 H 0 1 N N N 2.429 -2.595 -3.657 2.497 -0.731 0.047 H1 1M8 29 1M8 H2 H2 H 0 1 N N N 2.364 -0.275 -7.247 5.900 1.844 -0.378 H2 1M8 30 1M8 H3 H3 H 0 1 N N N 0.127 -1.126 -7.755 4.410 3.798 -0.427 H3 1M8 31 1M8 H4 H4 H 0 1 N N N -1.231 -3.854 -7.004 1.431 4.056 -1.280 H4 1M8 32 1M8 H5 H5 H 0 1 N N N -1.913 -3.206 -5.474 0.826 3.641 0.342 H5 1M8 33 1M8 H6 H6 H 0 1 N N N -1.933 -2.201 -6.963 2.243 4.704 0.166 H6 1M8 34 1M8 H7 H7 H 0 1 N N N 0.114 -4.707 -4.259 0.102 1.874 -0.357 H7 1M8 35 1M8 H8 H8 H 0 1 N N N 3.940 0.598 -6.289 6.898 0.305 -0.327 H8 1M8 36 1M8 H9 H9 H 0 1 N N N 5.935 1.239 -4.427 6.915 -2.721 -0.257 H9 1M8 37 1M8 H10 H10 H 0 1 N N N 6.800 -1.335 -5.976 9.180 -2.500 -1.378 H10 1M8 38 1M8 H11 H11 H 0 1 N N N 7.837 -0.356 -4.884 9.016 -0.663 -1.347 H11 1M8 39 1M8 H12 H12 H 0 1 N N N 7.451 1.725 -6.385 8.854 -0.721 1.185 H12 1M8 40 1M8 H13 H13 H 0 1 N N N 6.415 0.745 -7.477 9.017 -2.558 1.153 H13 1M8 41 1M8 H14 H14 H 0 1 N N N -0.312 -6.427 -2.818 -1.340 -1.948 1.756 H14 1M8 42 1M8 H15 H15 H 0 1 N N N -1.512 -7.608 -0.843 -3.862 -1.957 1.521 H15 1M8 43 1M8 H16 H16 H 0 1 N N N -4.670 -4.864 0.375 -5.175 2.135 0.809 H16 1M8 44 1M8 H17 H17 H 0 1 N N N -5.994 -5.253 2.414 -7.564 2.493 0.349 H17 1M8 45 1M8 H18 H18 H 0 1 N N N -5.051 -6.541 4.279 -8.929 0.673 -0.586 H18 1M8 46 1M8 H19 H19 H 0 1 N N N -2.736 -7.393 4.151 -7.915 -1.517 -1.065 H19 1M8 47 # 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 1M8 C4 C3 DOUB Y N 1 1M8 C4 C5 SING Y N 2 1M8 C3 C2 SING Y N 3 1M8 C14 C13 SING N N 4 1M8 C14 C12 SING N N 5 1M8 C7 C5 SING N N 6 1M8 C5 C6 DOUB Y N 7 1M8 N10 C12 SING N N 8 1M8 N10 C9 SING N N 9 1M8 C13 C12 SING N N 10 1M8 C2 C9 SING N N 11 1M8 C2 C1 DOUB Y N 12 1M8 C9 O11 DOUB N N 13 1M8 C6 C1 SING Y N 14 1M8 C6 N8 SING N N 15 1M8 N8 C15 SING N N 16 1M8 C15 O21 DOUB N N 17 1M8 C15 C16 SING N N 18 1M8 C17 C16 DOUB Y N 19 1M8 C17 C18 SING Y N 20 1M8 C16 S20 SING Y N 21 1M8 C18 C19 DOUB Y N 22 1M8 S20 C19 SING Y N 23 1M8 C19 C22 SING N N 24 1M8 C22 C23 DOUB Y N 25 1M8 C22 C27 SING Y N 26 1M8 C23 C24 SING Y N 27 1M8 CL1 C27 SING N N 28 1M8 C27 C26 DOUB Y N 29 1M8 C24 C25 DOUB Y N 30 1M8 C26 C25 SING Y N 31 1M8 C1 H1 SING N N 32 1M8 C3 H2 SING N N 33 1M8 C4 H3 SING N N 34 1M8 C7 H4 SING N N 35 1M8 C7 H5 SING N N 36 1M8 C7 H6 SING N N 37 1M8 N8 H7 SING N N 38 1M8 N10 H8 SING N N 39 1M8 C12 H9 SING N N 40 1M8 C13 H10 SING N N 41 1M8 C13 H11 SING N N 42 1M8 C14 H12 SING N N 43 1M8 C14 H13 SING N N 44 1M8 C17 H14 SING N N 45 1M8 C18 H15 SING N N 46 1M8 C23 H16 SING N N 47 1M8 C24 H17 SING N N 48 1M8 C25 H18 SING N N 49 1M8 C26 H19 SING N N 50 # 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 1M8 SMILES ACDLabs 12.01 "O=C(c2sc(c1c(Cl)cccc1)cc2)Nc4cc(C(=O)NC3CC3)ccc4C" 1M8 InChI InChI 1.03 "InChI=1S/C22H19ClN2O2S/c1-13-6-7-14(21(26)24-15-8-9-15)12-18(13)25-22(27)20-11-10-19(28-20)16-4-2-3-5-17(16)23/h2-7,10-12,15H,8-9H2,1H3,(H,24,26)(H,25,27)" 1M8 InChIKey InChI 1.03 BHSHXBRDUHHNCK-UHFFFAOYSA-N 1M8 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1NC(=O)c2sc(cc2)c3ccccc3Cl)C(=O)NC4CC4" 1M8 SMILES CACTVS 3.370 "Cc1ccc(cc1NC(=O)c2sc(cc2)c3ccccc3Cl)C(=O)NC4CC4" 1M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)c2ccc(s2)c3ccccc3Cl)C(=O)NC4CC4" 1M8 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)c2ccc(s2)c3ccccc3Cl)C(=O)NC4CC4" # 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 1M8 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide" 1M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]thiophene-2-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 1M8 "Create component" 2013-05-03 RCSB 1M8 "Initial release" 2013-06-12 RCSB #