data_CQY # _chem_comp.id CQY _chem_comp.name "(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-02 _chem_comp.pdbx_modified_date 2018-01-05 _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 430.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQY _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 6B5G _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 CQY C01 C1 C 0 1 N N N 42.008 -16.492 -40.935 -6.205 2.809 2.470 C01 CQY 1 CQY C02 C2 C 0 1 N N N 41.056 -15.986 -39.876 -6.060 1.306 2.226 C02 CQY 2 CQY C04 C3 C 0 1 Y N N 38.876 -14.952 -39.782 -5.011 -0.203 0.719 C04 CQY 3 CQY C05 C4 C 0 1 Y N N 38.433 -13.549 -39.617 -4.244 -0.565 -0.360 C05 CQY 4 CQY C07 C5 C 0 1 Y N N 37.015 -15.357 -38.448 -5.183 -2.481 0.914 C07 CQY 5 CQY C08 C6 C 0 1 Y N N 38.096 -15.920 -39.140 -5.519 -1.286 1.408 C08 CQY 6 CQY C09 C7 C 0 1 N N N 38.977 -12.260 -40.128 -3.596 0.331 -1.247 C09 CQY 7 CQY C12 C8 C 0 1 N N N 40.599 -10.449 -39.872 -1.581 1.124 -2.397 C12 CQY 8 CQY C13 C9 C 0 1 N N N 42.030 -10.683 -40.336 -0.292 1.541 -1.681 C13 CQY 9 CQY C15 C10 C 0 1 N N N 42.150 -12.743 -38.920 -0.262 -0.502 -0.375 C15 CQY 10 CQY C16 C11 C 0 1 N N N 40.726 -12.477 -38.453 -1.549 -1.003 -1.038 C16 CQY 11 CQY C17 C12 C 0 1 Y N N 43.734 -10.878 -38.558 1.733 0.684 -0.817 C17 CQY 12 CQY C18 C13 C 0 1 Y N N 44.783 -11.709 -38.212 2.096 2.021 -0.705 C18 CQY 13 CQY C19 C14 C 0 1 Y N N 45.867 -11.189 -37.528 3.336 2.360 -0.198 C19 CQY 14 CQY C20 C15 C 0 1 Y N N 45.915 -9.844 -37.188 4.218 1.373 0.198 C20 CQY 15 CQY C21 C16 C 0 1 Y N N 44.857 -8.994 -37.534 3.861 0.035 0.087 C21 CQY 16 CQY C22 C17 C 0 1 Y N N 43.770 -9.527 -38.227 2.616 -0.310 -0.420 C22 CQY 17 CQY C24 C18 C 0 1 N N N 44.340 -6.675 -38.248 5.164 -1.798 -0.661 C24 CQY 18 CQY C25 C19 C 0 1 N N N 44.024 -5.439 -37.413 5.359 -3.231 -0.131 C25 CQY 19 CQY C26 C20 C 0 1 N N N 44.629 -5.637 -36.030 5.004 -3.157 1.372 C26 CQY 20 CQY C27 C21 C 0 1 N N N 45.175 -7.058 -35.943 4.115 -1.890 1.456 C27 CQY 21 CQY N11 N1 N 0 1 N N N 40.054 -11.757 -39.529 -2.294 0.157 -1.548 N11 CQY 22 CQY N14 N2 N 0 1 N N N 42.653 -11.423 -39.254 0.477 0.342 -1.324 N14 CQY 23 CQY N23 N3 N 0 1 N N N 44.807 -7.616 -37.239 4.753 -0.962 0.488 N23 CQY 24 CQY N28 N4 N 1 1 N N N 47.069 -9.443 -36.504 5.545 1.742 0.740 N28 CQY 25 CQY O03 O1 O 0 1 N N N 39.986 -15.289 -40.511 -5.240 1.087 1.076 O03 CQY 26 CQY O10 O2 O 0 1 N N N 38.408 -11.694 -41.049 -4.216 1.258 -1.736 O10 CQY 27 CQY O29 O3 O 0 1 N N N 47.800 -8.340 -36.932 6.360 0.874 0.997 O29 CQY 28 CQY O30 O4 O -1 1 N N N 47.519 -10.185 -35.417 5.822 2.913 0.928 O30 CQY 29 CQY S06 S1 S 0 1 Y N N 37.021 -13.618 -38.632 -4.194 -2.320 -0.466 S06 CQY 30 CQY H1 H1 H 0 1 N N N 42.838 -17.032 -40.455 -5.221 3.246 2.637 H1 CQY 31 CQY H2 H2 H 0 1 N N N 41.473 -17.172 -41.614 -6.667 3.276 1.600 H2 CQY 32 CQY H3 H3 H 0 1 N N N 42.406 -15.641 -41.507 -6.830 2.976 3.347 H3 CQY 33 CQY H4 H4 H 0 1 N N N 40.655 -16.836 -39.304 -5.598 0.839 3.096 H4 CQY 34 CQY H5 H5 H 0 1 N N N 41.588 -15.305 -39.196 -7.045 0.868 2.058 H5 CQY 35 CQY H6 H6 H 0 1 N N N 36.284 -15.916 -37.883 -5.497 -3.425 1.333 H6 CQY 36 CQY H7 H7 H 0 1 N N N 38.303 -16.979 -39.174 -6.143 -1.175 2.283 H7 CQY 37 CQY H8 H8 H 0 1 N N N 40.588 -9.790 -38.991 -2.208 2.000 -2.561 H8 CQY 38 CQY H9 H9 H 0 1 N N N 40.008 -9.991 -40.679 -1.338 0.662 -3.354 H9 CQY 39 CQY H10 H10 H 0 1 N N N 42.045 -11.270 -41.266 0.303 2.172 -2.341 H10 CQY 40 CQY H11 H11 H 0 1 N N N 42.546 -9.725 -40.498 -0.541 2.096 -0.776 H11 CQY 41 CQY H12 H12 H 0 1 N N N 42.158 -13.401 -39.802 -0.512 0.080 0.511 H12 CQY 42 CQY H13 H13 H 0 1 N N N 42.748 -13.199 -38.117 0.355 -1.354 -0.089 H13 CQY 43 CQY H14 H14 H 0 1 N N N 40.736 -11.866 -37.538 -1.301 -1.671 -1.863 H14 CQY 44 CQY H15 H15 H 0 1 N N N 40.210 -13.428 -38.254 -2.154 -1.537 -0.305 H15 CQY 45 CQY H16 H16 H 0 1 N N N 44.756 -12.756 -38.474 1.410 2.795 -1.014 H16 CQY 46 CQY H17 H17 H 0 1 N N N 46.686 -11.838 -37.255 3.616 3.400 -0.111 H17 CQY 47 CQY H18 H18 H 0 1 N N N 42.949 -8.885 -38.509 2.336 -1.349 -0.507 H18 CQY 48 CQY H19 H19 H 0 1 N N N 43.442 -7.051 -38.759 6.101 -1.425 -1.075 H19 CQY 49 CQY H20 H20 H 0 1 N N N 45.124 -6.465 -38.991 4.387 -1.788 -1.425 H20 CQY 50 CQY H21 H21 H 0 1 N N N 44.460 -4.547 -37.887 4.688 -3.919 -0.645 H21 CQY 51 CQY H22 H22 H 0 1 N N N 42.934 -5.314 -37.329 6.395 -3.544 -0.259 H22 CQY 52 CQY H23 H23 H 0 1 N N N 45.445 -4.915 -35.874 4.446 -4.041 1.681 H23 CQY 53 CQY H24 H24 H 0 1 N N N 43.856 -5.488 -35.262 5.903 -3.037 1.976 H24 CQY 54 CQY H25 H25 H 0 1 N N N 44.703 -7.616 -35.121 3.092 -2.117 1.154 H25 CQY 55 CQY H26 H26 H 0 1 N N N 46.266 -7.057 -35.806 4.134 -1.473 2.463 H26 CQY 56 # 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 CQY O10 C09 DOUB N N 1 CQY C01 C02 SING N N 2 CQY O03 C02 SING N N 3 CQY O03 C04 SING N N 4 CQY C13 C12 SING N N 5 CQY C13 N14 SING N N 6 CQY C09 C05 SING N N 7 CQY C09 N11 SING N N 8 CQY C12 N11 SING N N 9 CQY C04 C05 DOUB Y N 10 CQY C04 C08 SING Y N 11 CQY C05 S06 SING Y N 12 CQY N11 C16 SING N N 13 CQY N14 C15 SING N N 14 CQY N14 C17 SING N N 15 CQY C08 C07 DOUB Y N 16 CQY C15 C16 SING N N 17 CQY S06 C07 SING Y N 18 CQY C17 C22 DOUB Y N 19 CQY C17 C18 SING Y N 20 CQY C24 C25 SING N N 21 CQY C24 N23 SING N N 22 CQY C22 C21 SING Y N 23 CQY C18 C19 DOUB Y N 24 CQY C21 N23 SING N N 25 CQY C21 C20 DOUB Y N 26 CQY C19 C20 SING Y N 27 CQY C25 C26 SING N N 28 CQY N23 C27 SING N N 29 CQY C20 N28 SING N N 30 CQY O29 N28 DOUB N N 31 CQY N28 O30 SING N N 32 CQY C26 C27 SING N N 33 CQY C01 H1 SING N N 34 CQY C01 H2 SING N N 35 CQY C01 H3 SING N N 36 CQY C02 H4 SING N N 37 CQY C02 H5 SING N N 38 CQY C07 H6 SING N N 39 CQY C08 H7 SING N N 40 CQY C12 H8 SING N N 41 CQY C12 H9 SING N N 42 CQY C13 H10 SING N N 43 CQY C13 H11 SING N N 44 CQY C15 H12 SING N N 45 CQY C15 H13 SING N N 46 CQY C16 H14 SING N N 47 CQY C16 H15 SING N N 48 CQY C18 H16 SING N N 49 CQY C19 H17 SING N N 50 CQY C22 H18 SING N N 51 CQY C24 H19 SING N N 52 CQY C24 H20 SING N N 53 CQY C25 H21 SING N N 54 CQY C25 H22 SING N N 55 CQY C26 H23 SING N N 56 CQY C26 H24 SING N N 57 CQY C27 H25 SING N N 58 CQY C27 H26 SING N N 59 # 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 CQY SMILES ACDLabs 12.01 "CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O" CQY InChI InChI 1.03 "InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3" CQY InChIKey InChI 1.03 LAYJOGOQGVGOCO-UHFFFAOYSA-N CQY SMILES_CANONICAL CACTVS 3.385 "CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O" CQY SMILES CACTVS 3.385 "CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O" CQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]" CQY SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-]" # 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 CQY "SYSTEMATIC NAME" ACDLabs 12.01 "(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone" CQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-ethoxythiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-yl-phenyl)piperazin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQY "Create component" 2017-10-02 RCSB CQY "Initial release" 2018-01-10 RCSB #