data_FAV # _chem_comp.id FAV _chem_comp.name "N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl 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 2011-04-12 _chem_comp.pdbx_modified_date 2011-07-29 _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 355.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FAV _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 3R7Q _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 FAV C1 C1 C 0 1 Y N N 16.701 62.518 21.106 -4.135 2.369 -0.341 C1 FAV 1 FAV N1 N1 N 0 1 N N N 24.157 61.516 19.520 2.989 -0.914 0.524 N1 FAV 2 FAV O1 O1 O 0 1 N N N 18.545 59.747 23.643 -3.995 -1.718 0.296 O1 FAV 3 FAV S1 S1 S 0 1 Y N N 21.047 61.632 20.486 0.033 0.168 0.194 S1 FAV 4 FAV C2 C2 C 0 1 Y N N 15.969 61.856 22.091 -5.305 1.639 -0.220 C2 FAV 5 FAV O2 O2 O 0 1 N N N 24.537 60.020 21.080 2.397 -3.013 0.095 O2 FAV 6 FAV C3 C3 C 0 1 Y N N 16.599 60.938 22.927 -5.270 0.273 -0.013 C3 FAV 7 FAV C4 C4 C 0 1 Y N N 17.956 60.672 22.788 -4.054 -0.383 0.076 C4 FAV 8 FAV C5 C5 C 0 1 Y N N 18.679 61.340 21.805 -2.867 0.362 -0.062 C5 FAV 9 FAV C6 C6 C 0 1 Y N N 18.061 62.259 20.959 -2.911 1.732 -0.267 C6 FAV 10 FAV C7 C7 C 0 1 N N N 19.961 59.520 23.819 -2.955 -2.504 -0.286 C7 FAV 11 FAV C8 C8 C 0 1 Y N N 20.720 60.134 22.678 -1.626 -1.787 -0.103 C8 FAV 12 FAV C9 C9 C 0 1 Y N N 20.022 61.015 21.738 -1.605 -0.402 -0.002 C9 FAV 13 FAV C10 C10 C 0 1 Y N N 22.054 59.994 22.335 -0.386 -2.355 -0.021 C10 FAV 14 FAV C11 C11 C 0 1 Y N N 22.380 60.737 21.200 0.651 -1.479 0.140 C11 FAV 15 FAV C12 C12 C 0 1 N N N 23.740 60.782 20.565 2.061 -1.853 0.251 C12 FAV 16 FAV C13 C13 C 0 1 Y N N 23.363 62.449 18.830 2.618 0.432 0.603 C13 FAV 17 FAV C14 C14 C 0 1 Y N N 23.424 63.796 19.189 2.217 0.974 1.817 C14 FAV 18 FAV C15 C15 C 0 1 Y N N 22.661 64.744 18.506 1.852 2.304 1.892 C15 FAV 19 FAV C16 C16 C 0 1 Y N N 21.846 64.351 17.450 1.885 3.096 0.759 C16 FAV 20 FAV C17 C17 C 0 1 Y N N 21.793 63.012 17.083 2.284 2.561 -0.452 C17 FAV 21 FAV C18 C18 C 0 1 Y N N 22.563 62.073 17.768 2.657 1.233 -0.532 C18 FAV 22 FAV C19 C19 C 0 1 N N N 25.522 61.437 19.006 4.384 -1.304 0.739 C19 FAV 23 FAV CL1 CL1 CL 0 0 N N N 22.486 60.351 17.301 3.157 0.561 -2.053 CL1 FAV 24 FAV H1 H1 H 0 1 N N N 16.213 63.231 20.458 -4.179 3.437 -0.497 H1 FAV 25 FAV H2 H2 H 0 1 N N N 14.914 62.055 22.205 -6.258 2.143 -0.289 H2 FAV 26 FAV H3 H3 H 0 1 N N N 16.029 60.429 23.690 -6.191 -0.283 0.081 H3 FAV 27 FAV H4 H4 H 0 1 N N N 18.632 62.766 20.196 -1.995 2.297 -0.361 H4 FAV 28 FAV H5 H5 H 0 1 N N N 22.758 59.383 22.881 -0.235 -3.422 -0.079 H5 FAV 29 FAV H6 H6 H 0 1 N N N 24.066 64.107 20.000 2.191 0.356 2.703 H6 FAV 30 FAV H7 H7 H 0 1 N N N 22.703 65.783 18.798 1.541 2.725 2.836 H7 FAV 31 FAV H8 H8 H 0 1 N N N 21.257 65.083 16.918 1.599 4.136 0.821 H8 FAV 32 FAV H9 H9 H 0 1 N N N 21.156 62.699 16.269 2.308 3.183 -1.335 H9 FAV 33 FAV H10 H10 H 0 1 N N N 25.633 62.123 18.153 4.937 -1.207 -0.195 H10 FAV 34 FAV H11 H11 H 0 1 N N N 26.229 61.721 19.799 4.830 -0.656 1.494 H11 FAV 35 FAV H12 H12 H 0 1 N N N 25.731 60.408 18.679 4.424 -2.339 1.079 H12 FAV 36 FAV H13 H13 H 0 1 N N N 20.289 59.978 24.764 -2.915 -3.476 0.205 H13 FAV 37 FAV H14 H14 H 0 1 N N N 20.156 58.438 23.847 -3.153 -2.640 -1.349 H14 FAV 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 FAV C1 C2 SING Y N 1 FAV C1 H1 SING N N 2 FAV N1 C12 SING N N 3 FAV O1 C7 SING N N 4 FAV S1 C11 SING Y N 5 FAV S1 C9 SING Y N 6 FAV C2 C3 DOUB Y N 7 FAV C2 H2 SING N N 8 FAV C3 H3 SING N N 9 FAV C4 O1 SING N N 10 FAV C4 C3 SING Y N 11 FAV C5 C4 DOUB Y N 12 FAV C6 C1 DOUB Y N 13 FAV C6 C5 SING Y N 14 FAV C6 H4 SING N N 15 FAV C8 C7 SING N N 16 FAV C9 C8 DOUB Y N 17 FAV C10 C8 SING Y N 18 FAV C10 H5 SING N N 19 FAV C11 C10 DOUB Y N 20 FAV C12 O2 DOUB N N 21 FAV C12 C11 SING N N 22 FAV C13 N1 SING N N 23 FAV C13 C14 SING Y N 24 FAV C14 H6 SING N N 25 FAV C15 C14 DOUB Y N 26 FAV C15 H7 SING N N 27 FAV C16 C15 SING Y N 28 FAV C16 H8 SING N N 29 FAV C17 C16 DOUB Y N 30 FAV C17 C18 SING Y N 31 FAV C17 H9 SING N N 32 FAV C18 C13 DOUB Y N 33 FAV C19 N1 SING N N 34 FAV C19 H10 SING N N 35 FAV C19 H11 SING N N 36 FAV C19 H12 SING N N 37 FAV CL1 C18 SING N N 38 FAV C9 C5 SING Y N 39 FAV C7 H13 SING N N 40 FAV C7 H14 SING N N 41 # 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 FAV SMILES ACDLabs 12.01 "Clc1ccccc1N(C(=O)c3sc2c4ccccc4OCc2c3)C" FAV SMILES_CANONICAL CACTVS 3.370 "CN(C(=O)c1sc2c(COc3ccccc23)c1)c4ccccc4Cl" FAV SMILES CACTVS 3.370 "CN(C(=O)c1sc2c(COc3ccccc23)c1)c4ccccc4Cl" FAV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(c1ccccc1Cl)C(=O)c2cc3c(s2)-c4ccccc4OC3" FAV SMILES "OpenEye OEToolkits" 1.7.0 "CN(c1ccccc1Cl)C(=O)c2cc3c(s2)-c4ccccc4OC3" FAV InChI InChI 1.03 "InChI=1S/C19H14ClNO2S/c1-21(15-8-4-3-7-14(15)20)19(22)17-10-12-11-23-16-9-5-2-6-13(16)18(12)24-17/h2-10H,11H2,1H3" FAV InChIKey InChI 1.03 PCSYEOAUKWBYOX-UHFFFAOYSA-N # 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 FAV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide" FAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-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 FAV "Create component" 2011-04-12 RCSB FAV "Modify aromatic_flag" 2011-06-04 RCSB FAV "Modify descriptor" 2011-06-04 RCSB #