data_6W3 # _chem_comp.id 6W3 _chem_comp.name "4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O3 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 475.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W3 _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 5LGT _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 6W3 CAB C1 C 0 1 N N N -66.245 -33.633 -36.964 -6.450 -1.362 0.722 CAB 6W3 1 6W3 CAD C2 C 0 1 Y N N -70.767 -39.115 -40.506 -2.957 5.336 -0.146 CAD 6W3 2 6W3 CAE C3 C 0 1 Y N N -70.840 -37.730 -40.481 -4.161 4.676 -0.308 CAE 6W3 3 6W3 CAH C4 C 0 1 Y N N -70.166 -37.011 -39.489 -4.186 3.299 -0.414 CAH 6W3 4 6W3 CAI C5 C 0 1 Y N N -65.877 -38.026 -36.512 2.941 3.642 0.274 CAI 6W3 5 6W3 CAL C6 C 0 1 Y N N -65.939 -39.765 -34.355 3.259 0.895 0.096 CAL 6W3 6 6W3 CAM C7 C 0 1 Y N N -65.923 -33.827 -33.834 -5.174 -4.415 0.426 CAM 6W3 7 6W3 CAN C8 C 0 1 Y N N -68.262 -35.955 -35.067 -2.965 -1.755 -0.298 CAN 6W3 8 6W3 CAO C9 C 0 1 N N N -62.576 -37.416 -33.440 7.013 -0.680 1.013 CAO 6W3 9 6W3 CAP C10 C 0 1 N N N -63.821 -37.106 -31.273 5.641 -0.799 -1.068 CAP 6W3 10 6W3 CAQ C11 C 0 1 N N N -61.761 -36.246 -32.999 7.124 -2.206 0.984 CAQ 6W3 11 6W3 NBG N1 N 0 1 N N N -61.548 -36.481 -31.550 7.069 -2.676 -0.406 NBG 6W3 12 6W3 CAA C12 C 0 1 N N N -60.398 -35.708 -31.044 7.311 -4.123 -0.483 CAA 6W3 13 6W3 CAR C13 C 0 1 N N N -62.764 -36.110 -30.827 5.791 -2.322 -1.036 CAR 6W3 14 6W3 CBF C14 C 0 1 N N N -63.933 -37.183 -32.785 5.693 -0.257 0.363 CBF 6W3 15 6W3 OAV O1 O 0 1 N N N -64.734 -38.310 -33.024 5.610 1.170 0.336 OAV 6W3 16 6W3 CAZ C15 C 0 1 Y N N -65.292 -38.546 -34.239 4.366 1.714 0.261 CAZ 6W3 17 6W3 CAJ C16 C 0 1 Y N N -66.557 -40.119 -35.538 1.996 1.449 0.020 CAJ 6W3 18 6W3 CAK C17 C 0 1 Y N N -65.257 -37.668 -35.323 4.205 3.089 0.350 CAK 6W3 19 6W3 CAY C18 C 0 1 Y N N -66.532 -39.251 -36.624 1.834 2.823 0.109 CAY 6W3 20 6W3 OAU O2 O 0 1 N N N -67.175 -39.594 -37.785 0.590 3.368 0.035 OAU 6W3 21 6W3 CAS C19 C 0 1 N N N -68.618 -39.821 -37.591 -0.504 2.465 -0.136 CAS 6W3 22 6W3 CBA C20 C 0 1 Y N N -69.356 -39.083 -38.532 -1.793 3.244 -0.197 CBA 6W3 23 6W3 CAG C21 C 0 1 Y N N -70.033 -39.786 -39.533 -1.774 4.621 -0.090 CAG 6W3 24 6W3 CBB C22 C 0 1 Y N N -69.402 -37.671 -38.518 -3.001 2.578 -0.359 CBB 6W3 25 6W3 NAT N2 N 0 1 N N N -68.754 -37.063 -37.495 -3.023 1.184 -0.467 NAT 6W3 26 6W3 CAX C23 C 0 1 N N N -68.442 -35.734 -37.409 -4.092 0.491 -0.025 CAX 6W3 27 6W3 OAC O3 O 0 1 N N N -68.637 -34.841 -38.244 -5.088 1.082 0.350 OAC 6W3 28 6W3 CBC C24 C 0 1 Y N N -67.903 -35.417 -36.232 -4.054 -0.973 0.003 CBC 6W3 29 6W3 CBD C25 C 0 1 Y N N -67.524 -35.374 -34.132 -3.353 -3.099 -0.147 CBD 6W3 30 6W3 SAW S1 S 0 1 Y N N -67.248 -35.350 -32.566 -2.752 -4.748 -0.282 SAW 6W3 31 6W3 CAF C26 C 0 1 Y N N -66.100 -34.222 -32.577 -4.311 -5.398 0.197 CAF 6W3 32 6W3 CBE C27 C 0 1 Y N N -66.716 -34.470 -34.712 -4.679 -3.120 0.245 CBE 6W3 33 6W3 NBH N3 N 0 1 Y N N -66.968 -34.503 -36.023 -5.106 -1.800 0.336 NBH 6W3 34 6W3 H1 H1 H 0 1 N N N -65.537 -33.000 -36.409 -7.043 -1.179 -0.173 H1 6W3 35 6W3 H2 H2 H 0 1 N N N -65.694 -34.253 -37.687 -6.926 -2.137 1.322 H2 6W3 36 6W3 H3 H3 H 0 1 N N N -66.964 -32.996 -37.500 -6.379 -0.443 1.305 H3 6W3 37 6W3 H4 H4 H 0 1 N N N -71.278 -39.671 -41.278 -2.939 6.413 -0.067 H4 6W3 38 6W3 H5 H5 H 0 1 N N N -71.418 -37.207 -41.228 -5.082 5.237 -0.350 H5 6W3 39 6W3 H6 H6 H 0 1 N N N -70.235 -35.933 -39.471 -5.127 2.784 -0.540 H6 6W3 40 6W3 H7 H7 H 0 1 N N N -65.852 -37.352 -37.355 2.815 4.713 0.348 H7 6W3 41 6W3 H8 H8 H 0 1 N N N -65.960 -40.443 -33.515 3.385 -0.175 0.027 H8 6W3 42 6W3 H9 H9 H 0 1 N N N -65.213 -33.066 -34.122 -6.194 -4.604 0.728 H9 6W3 43 6W3 H10 H10 H 0 1 N N N -69.011 -36.718 -34.914 -1.988 -1.403 -0.596 H10 6W3 44 6W3 H11 H11 H 0 1 N N N -62.669 -37.438 -34.536 7.038 -0.333 2.046 H11 6W3 45 6W3 H12 H12 H 0 1 N N N -62.129 -38.359 -33.091 7.846 -0.244 0.462 H12 6W3 46 6W3 H13 H13 H 0 1 N N N -63.556 -38.101 -30.886 6.452 -0.365 -1.652 H13 6W3 47 6W3 H14 H14 H 0 1 N N N -64.794 -36.799 -30.861 4.685 -0.537 -1.522 H14 6W3 48 6W3 H15 H15 H 0 1 N N N -60.801 -36.214 -33.535 8.069 -2.510 1.434 H15 6W3 49 6W3 H16 H16 H 0 1 N N N -62.306 -35.305 -33.166 6.298 -2.641 1.547 H16 6W3 50 6W3 H18 H18 H 0 1 N N N -60.268 -35.904 -29.970 6.551 -4.649 0.094 H18 6W3 51 6W3 H19 H19 H 0 1 N N N -59.488 -36.008 -31.584 7.266 -4.444 -1.523 H19 6W3 52 6W3 H20 H20 H 0 1 N N N -60.580 -34.635 -31.201 8.297 -4.348 -0.076 H20 6W3 53 6W3 H21 H21 H 0 1 N N N -63.068 -35.085 -31.086 4.971 -2.756 -0.464 H21 6W3 54 6W3 H22 H22 H 0 1 N N N -62.603 -36.181 -29.741 5.769 -2.710 -2.055 H22 6W3 55 6W3 H23 H23 H 0 1 N N N -64.390 -36.263 -33.179 4.859 -0.660 0.936 H23 6W3 56 6W3 H24 H24 H 0 1 N N N -67.060 -41.071 -35.620 1.134 0.811 -0.109 H24 6W3 57 6W3 H25 H25 H 0 1 N N N -64.751 -36.717 -35.237 5.067 3.727 0.479 H25 6W3 58 6W3 H26 H26 H 0 1 N N N -68.837 -40.892 -37.716 -0.373 1.906 -1.062 H26 6W3 59 6W3 H27 H27 H 0 1 N N N -68.903 -39.504 -36.577 -0.538 1.772 0.705 H27 6W3 60 6W3 H28 H28 H 0 1 N N N -69.986 -40.865 -39.551 -0.835 5.139 0.036 H28 6W3 61 6W3 H29 H29 H 0 1 N N N -68.477 -37.642 -36.728 -2.270 0.715 -0.859 H29 6W3 62 6W3 H31 H31 H 0 1 N N N -65.567 -33.851 -31.714 -4.537 -6.450 0.292 H31 6W3 63 # 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 6W3 CAB NBH SING N N 1 6W3 CAD CAE DOUB Y N 2 6W3 CAD CAG SING Y N 3 6W3 CAE CAH SING Y N 4 6W3 CAH CBB DOUB Y N 5 6W3 CAI CAK DOUB Y N 6 6W3 CAI CAY SING Y N 7 6W3 CAL CAZ DOUB Y N 8 6W3 CAL CAJ SING Y N 9 6W3 CAM CAF DOUB Y N 10 6W3 CAM CBE SING Y N 11 6W3 CAN CBC DOUB Y N 12 6W3 CAN CBD SING Y N 13 6W3 CAO CAQ SING N N 14 6W3 CAO CBF SING N N 15 6W3 CAP CAR SING N N 16 6W3 CAP CBF SING N N 17 6W3 CAQ NBG SING N N 18 6W3 NBG CAA SING N N 19 6W3 NBG CAR SING N N 20 6W3 CBF OAV SING N N 21 6W3 OAV CAZ SING N N 22 6W3 CAZ CAK SING Y N 23 6W3 CAJ CAY DOUB Y N 24 6W3 CAY OAU SING N N 25 6W3 OAU CAS SING N N 26 6W3 CAS CBA SING N N 27 6W3 CBA CAG DOUB Y N 28 6W3 CBA CBB SING Y N 29 6W3 CBB NAT SING N N 30 6W3 NAT CAX SING N N 31 6W3 CAX OAC DOUB N N 32 6W3 CAX CBC SING N N 33 6W3 CBC NBH SING Y N 34 6W3 CBD SAW SING Y N 35 6W3 CBD CBE DOUB Y N 36 6W3 SAW CAF SING Y N 37 6W3 CBE NBH SING Y N 38 6W3 CAB H1 SING N N 39 6W3 CAB H2 SING N N 40 6W3 CAB H3 SING N N 41 6W3 CAD H4 SING N N 42 6W3 CAE H5 SING N N 43 6W3 CAH H6 SING N N 44 6W3 CAI H7 SING N N 45 6W3 CAL H8 SING N N 46 6W3 CAM H9 SING N N 47 6W3 CAN H10 SING N N 48 6W3 CAO H11 SING N N 49 6W3 CAO H12 SING N N 50 6W3 CAP H13 SING N N 51 6W3 CAP H14 SING N N 52 6W3 CAQ H15 SING N N 53 6W3 CAQ H16 SING N N 54 6W3 CAA H18 SING N N 55 6W3 CAA H19 SING N N 56 6W3 CAA H20 SING N N 57 6W3 CAR H21 SING N N 58 6W3 CAR H22 SING N N 59 6W3 CBF H23 SING N N 60 6W3 CAJ H24 SING N N 61 6W3 CAK H25 SING N N 62 6W3 CAS H26 SING N N 63 6W3 CAS H27 SING N N 64 6W3 CAG H28 SING N N 65 6W3 NAT H29 SING N N 66 6W3 CAF H31 SING N N 67 # 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 6W3 InChI InChI 1.03 "InChI=1S/C27H29N3O3S/c1-29-14-11-22(12-15-29)33-21-9-7-20(8-10-21)32-18-19-5-3-4-6-23(19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,28,31)" 6W3 InChIKey InChI 1.03 NAKRWHICVCPKFI-UHFFFAOYSA-N 6W3 SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2" 6W3 SMILES CACTVS 3.385 "CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2" 6W3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC5CCN(CC5)C" 6W3 SMILES "OpenEye OEToolkits" 2.0.5 "Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC5CCN(CC5)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 6W3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]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 6W3 "Create component" 2016-07-08 EBI 6W3 "Initial release" 2017-02-22 RCSB #