data_6W0 # _chem_comp.id 6W0 _chem_comp.name "~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 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 2016-07-08 _chem_comp.pdbx_modified_date 2017-02-17 _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 300.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W0 _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 5LGN _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 6W0 CAB C1 C 0 1 N N N -5.816 56.578 80.467 -2.924 -2.579 -0.178 CAB 6W0 1 6W0 CAD C2 C 0 1 Y N N -9.787 52.001 76.816 3.590 -2.225 0.261 CAD 6W0 2 6W0 CAE C3 C 0 1 Y N N -5.751 56.060 84.824 -6.021 0.818 -0.100 CAE 6W0 3 6W0 CAH C4 C 0 1 Y N N -5.568 56.455 83.563 -5.383 -0.345 -0.150 CAH 6W0 4 6W0 CAI C5 C 0 1 Y N N -8.726 50.870 79.089 2.970 0.432 -0.213 CAI 6W0 5 6W0 CAO C6 C 0 1 N N N -7.829 54.264 79.979 -0.370 -0.859 0.089 CAO 6W0 6 6W0 CAP C7 C 0 1 Y N N -9.378 50.052 78.154 4.270 -0.010 -0.353 CAP 6W0 7 6W0 CAA C8 C 0 1 N N N -9.382 46.980 80.068 6.976 2.480 0.119 CAA 6W0 8 6W0 OAM O1 O 0 1 N N N -9.441 48.378 79.800 5.932 1.545 0.400 OAM 6W0 9 6W0 CAK C9 C 0 1 N N N -9.492 48.660 78.381 5.353 0.954 -0.765 CAK 6W0 10 6W0 CAF C10 C 0 1 Y N N -9.905 50.635 77.000 4.580 -1.337 -0.117 CAF 6W0 11 6W0 CAG C11 C 0 1 Y N N -9.137 52.808 77.753 2.287 -1.789 0.404 CAG 6W0 12 6W0 CAQ C12 C 0 1 Y N N -8.576 52.247 78.896 1.972 -0.457 0.167 CAQ 6W0 13 6W0 NAL N1 N 0 1 N N N -7.954 52.909 79.891 0.655 -0.012 0.310 NAL 6W0 14 6W0 OAC O2 O 0 1 N N N -8.217 55.112 79.171 -0.154 -2.045 -0.079 OAC 6W0 15 6W0 CAR C13 C 0 1 Y N N -7.323 54.661 81.145 -1.743 -0.352 0.050 CAR 6W0 16 6W0 CAJ C14 C 0 1 Y N N -7.673 54.120 82.305 -2.115 0.970 0.126 CAJ 6W0 17 6W0 CAS C15 C 0 1 Y N N -7.021 54.769 83.250 -3.519 1.020 0.052 CAS 6W0 18 6W0 SAN S1 S 0 1 Y N N -6.812 54.814 84.821 -4.877 2.141 0.060 SAN 6W0 19 6W0 CAT C16 C 0 1 Y N N -6.273 55.730 82.680 -3.988 -0.275 -0.068 CAT 6W0 20 6W0 NAU N2 N 0 1 Y N N -6.483 55.656 81.373 -2.884 -1.119 -0.069 NAU 6W0 21 6W0 H1 H1 H 0 1 N N N -5.188 57.272 81.046 -2.870 -3.020 0.817 H1 6W0 22 6W0 H2 H2 H 0 1 N N N -5.186 56.011 79.766 -3.854 -2.882 -0.660 H2 6W0 23 6W0 H3 H3 H 0 1 N N N -6.570 57.148 79.904 -2.078 -2.922 -0.774 H3 6W0 24 6W0 H4 H4 H 0 1 N N N -10.206 52.453 75.929 3.834 -3.261 0.440 H4 6W0 25 6W0 H5 H5 H 0 1 N N N -5.280 56.489 85.696 -7.093 0.935 -0.155 H5 6W0 26 6W0 H7 H7 H 0 1 N N N -4.921 57.272 83.282 -5.906 -1.284 -0.247 H7 6W0 27 6W0 H9 H9 H 0 1 N N N -8.327 50.422 79.987 2.728 1.469 -0.398 H9 6W0 28 6W0 H10 H10 H 0 1 N N N -9.345 46.816 81.155 7.779 1.978 -0.420 H10 6W0 29 6W0 H11 H11 H 0 1 N N N -10.275 46.489 79.653 6.581 3.293 -0.491 H11 6W0 30 6W0 H12 H12 H 0 1 N N N -8.481 46.555 79.602 7.363 2.884 1.055 H12 6W0 31 6W0 H13 H13 H 0 1 N N N -10.449 48.303 77.974 6.122 0.420 -1.322 H13 6W0 32 6W0 H14 H14 H 0 1 N N N -8.663 48.141 77.878 4.925 1.735 -1.394 H14 6W0 33 6W0 H15 H15 H 0 1 N N N -10.400 50.026 76.258 5.598 -1.681 -0.227 H15 6W0 34 6W0 H16 H16 H 0 1 N N N -9.070 53.873 77.589 1.514 -2.483 0.698 H16 6W0 35 6W0 H17 H17 H 0 1 N N N -7.551 52.362 80.625 0.478 0.906 0.569 H17 6W0 36 6W0 H19 H19 H 0 1 N N N -8.363 53.301 82.448 -1.451 1.815 0.225 H19 6W0 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 6W0 CAB NAU SING N N 1 6W0 CAD CAF DOUB Y N 2 6W0 CAD CAG SING Y N 3 6W0 CAE CAH DOUB Y N 4 6W0 CAE SAN SING Y N 5 6W0 CAH CAT SING Y N 6 6W0 CAI CAP DOUB Y N 7 6W0 CAI CAQ SING Y N 8 6W0 CAO NAL SING N N 9 6W0 CAO OAC DOUB N N 10 6W0 CAO CAR SING N N 11 6W0 CAP CAK SING N N 12 6W0 CAP CAF SING Y N 13 6W0 CAA OAM SING N N 14 6W0 OAM CAK SING N N 15 6W0 CAG CAQ DOUB Y N 16 6W0 CAQ NAL SING N N 17 6W0 CAR CAJ DOUB Y N 18 6W0 CAR NAU SING Y N 19 6W0 CAJ CAS SING Y N 20 6W0 CAS SAN SING Y N 21 6W0 CAS CAT DOUB Y N 22 6W0 CAT NAU SING Y N 23 6W0 CAB H1 SING N N 24 6W0 CAB H2 SING N N 25 6W0 CAB H3 SING N N 26 6W0 CAD H4 SING N N 27 6W0 CAE H5 SING N N 28 6W0 CAH H7 SING N N 29 6W0 CAI H9 SING N N 30 6W0 CAA H10 SING N N 31 6W0 CAA H11 SING N N 32 6W0 CAA H12 SING N N 33 6W0 CAK H13 SING N N 34 6W0 CAK H14 SING N N 35 6W0 CAF H15 SING N N 36 6W0 CAG H16 SING N N 37 6W0 NAL H17 SING N N 38 6W0 CAJ H19 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 6W0 InChI InChI 1.03 "InChI=1S/C16H16N2O2S/c1-18-13-6-7-21-15(13)9-14(18)16(19)17-12-5-3-4-11(8-12)10-20-2/h3-9H,10H2,1-2H3,(H,17,19)" 6W0 InChIKey InChI 1.03 ZQZRVLFBPXQREF-UHFFFAOYSA-N 6W0 SMILES_CANONICAL CACTVS 3.385 "COCc1cccc(NC(=O)c2cc3sccc3n2C)c1" 6W0 SMILES CACTVS 3.385 "COCc1cccc(NC(=O)c2cc3sccc3n2C)c1" 6W0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3cccc(c3)COC" 6W0 SMILES "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3cccc(c3)COC" # 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 6W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-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 6W0 "Create component" 2016-07-08 EBI 6W0 "Initial release" 2017-02-22 RCSB #