data_CWQ # _chem_comp.id CWQ _chem_comp.name "2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-12-12 _chem_comp.pdbx_modified_date 2018-08-31 _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 473.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWQ _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 6F7Q _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 CWQ CAA C1 C 0 1 N N N -39.840 -8.537 41.780 2.774 3.132 1.838 CAA CWQ 1 CWQ CAC C2 C 0 1 N N N -39.893 -9.867 39.848 1.949 1.571 0.214 CAC CWQ 2 CWQ CAD C3 C 0 1 N N N -39.886 -11.336 39.443 2.050 1.131 -1.248 CAD CWQ 3 CWQ CAF C4 C 0 1 N N N -41.373 -10.810 37.554 -0.193 0.210 -1.997 CAF CWQ 4 CWQ CAG C5 C 0 1 N N R -40.994 -11.281 36.137 -1.162 0.406 -0.830 CAG CWQ 5 CWQ CAH C6 C 0 1 N N N -40.014 -12.452 36.069 -1.249 -0.888 -0.015 CAH CWQ 6 CWQ CAI C7 C 0 1 N N N -38.882 -12.164 35.045 -2.266 -0.703 1.115 CAI CWQ 7 CWQ CAJ C8 C 0 1 N N N -39.374 -11.483 33.754 -3.622 -0.321 0.516 CAJ CWQ 8 CWQ CAL C9 C 0 1 N N N -39.695 -9.036 33.426 -4.794 1.394 -0.726 CAL CWQ 9 CWQ CAM C10 C 0 1 N N N -40.797 -8.055 33.262 -5.713 1.747 0.462 CAM CWQ 10 CWQ CAN C11 C 0 1 Y N N -40.306 -7.199 32.272 -6.485 0.479 0.757 CAN CWQ 11 CWQ CAO C12 C 0 1 Y N N -40.602 -5.923 31.998 -7.203 0.106 1.882 CAO CWQ 12 CWQ CAP C13 C 0 1 Y N N -40.015 -5.248 30.926 -7.836 -1.120 1.927 CAP CWQ 13 CWQ CAQ C14 C 0 1 Y N N -39.089 -5.936 30.158 -7.754 -1.979 0.846 CAQ CWQ 14 CWQ CAR C15 C 0 1 Y N N -38.810 -7.259 30.497 -7.039 -1.609 -0.276 CAR CWQ 15 CWQ CAS C16 C 0 1 Y N N -39.409 -7.873 31.523 -6.404 -0.379 -0.323 CAS CWQ 16 CWQ CAT C17 C 0 1 N N N -39.296 -9.195 32.005 -5.569 0.255 -1.422 CAT CWQ 17 CWQ CAU C18 C 0 1 N N N -40.407 -10.071 35.455 -2.550 0.756 -1.372 CAU CWQ 18 CWQ CAV C19 C 0 1 N N N -41.963 -9.241 40.908 2.058 3.909 -0.316 CAV CWQ 19 CWQ CAW C20 C 0 1 N N N -42.094 -12.515 39.242 1.584 -1.260 -1.210 CAW CWQ 20 CWQ CAX C21 C 0 1 Y N N -41.891 -13.129 40.485 2.910 -1.475 -0.585 CAX CWQ 21 CWQ CBA C22 C 0 1 Y N N -41.472 -12.898 42.790 4.924 -0.594 0.126 CBA CWQ 22 CWQ CBB C23 C 0 1 Y N N -41.632 -14.261 42.990 5.351 -1.874 0.567 CBB CWQ 23 CWQ CBC C24 C 0 1 Y N N -41.936 -15.072 41.902 4.493 -2.977 0.401 CBC CWQ 24 CWQ CBD C25 C 0 1 Y N N -42.083 -14.492 40.643 3.274 -2.767 -0.176 CBD CWQ 25 CWQ CBE C26 C 0 1 Y N N -41.165 -12.078 43.865 5.788 0.512 0.294 CBE CWQ 26 CWQ CBF C27 C 0 1 Y N N -41.018 -12.620 45.140 7.011 0.330 0.873 CBF CWQ 27 CWQ CBG C28 C 0 1 Y N N -41.187 -13.988 45.346 7.423 -0.929 1.302 CBG CWQ 28 CWQ CBH C29 C 0 1 Y N N -41.485 -14.804 44.265 6.617 -2.017 1.157 CBH CWQ 29 CWQ NAB N1 N 1 1 N N N -40.563 -9.644 41.140 2.715 2.810 0.406 NAB CWQ 30 CWQ NAE N2 N 0 1 N N N -41.147 -11.644 38.756 1.159 -0.009 -1.477 NAE CWQ 31 CWQ NAK N3 N 0 1 N N N -40.197 -10.283 34.021 -3.486 0.922 -0.252 NAK CWQ 32 CWQ NAZ N4 N 0 1 Y N N -41.620 -12.378 41.571 3.724 -0.448 -0.430 NAZ CWQ 33 CWQ OAY O1 O 0 1 N N N -43.185 -12.714 38.691 0.879 -2.212 -1.481 OAY CWQ 34 CWQ OBI O2 O 0 1 N N N -41.028 -10.735 43.606 5.405 1.747 -0.120 OBI CWQ 35 CWQ H1 H1 H 0 1 N N N -40.294 -8.318 42.758 3.261 2.318 2.374 H1 CWQ 36 CWQ H2 H2 H 0 1 N N N -38.786 -8.820 41.920 3.342 4.052 1.980 H2 CWQ 37 CWQ H3 H3 H 0 1 N N N -39.898 -7.643 41.141 1.763 3.267 2.222 H3 CWQ 38 CWQ H4 H4 H 0 1 N N N -38.853 -9.517 39.924 0.904 1.747 0.469 H4 CWQ 39 CWQ H5 H5 H 0 1 N N N -40.419 -9.289 39.073 2.354 0.791 0.857 H5 CWQ 40 CWQ H6 H6 H 0 1 N N N -39.790 -11.966 40.340 1.758 1.957 -1.897 H6 CWQ 41 CWQ H7 H7 H 0 1 N N N -39.040 -11.529 38.767 3.077 0.840 -1.470 H7 CWQ 42 CWQ H8 H8 H 0 1 N N N -40.820 -9.874 37.723 -0.501 -0.655 -2.585 H8 CWQ 43 CWQ H9 H9 H 0 1 N N N -42.452 -10.599 37.527 -0.199 1.099 -2.628 H9 CWQ 44 CWQ H10 H10 H 0 1 N N N -41.916 -11.569 35.611 -0.806 1.214 -0.192 H10 CWQ 45 CWQ H11 H11 H 0 1 N N N -40.556 -13.359 35.762 -1.568 -1.705 -0.662 H11 CWQ 46 CWQ H12 H12 H 0 1 N N N -39.570 -12.609 37.063 -0.271 -1.118 0.408 H12 CWQ 47 CWQ H13 H13 H 0 1 N N N -38.407 -13.119 34.775 -2.364 -1.635 1.672 H13 CWQ 48 CWQ H14 H14 H 0 1 N N N -38.140 -11.507 35.523 -1.927 0.088 1.784 H14 CWQ 49 CWQ H15 H15 H 0 1 N N N -39.978 -12.204 33.183 -3.966 -1.119 -0.141 H15 CWQ 50 CWQ H16 H16 H 0 1 N N N -38.499 -11.184 33.158 -4.345 -0.175 1.319 H16 CWQ 51 CWQ H17 H17 H 0 1 N N N -38.874 -8.612 34.022 -4.678 2.248 -1.394 H17 CWQ 52 CWQ H18 H18 H 0 1 N N N -40.985 -7.510 34.199 -5.118 2.037 1.328 H18 CWQ 53 CWQ H19 H19 H 0 1 N N N -41.723 -8.550 32.934 -6.396 2.552 0.187 H19 CWQ 54 CWQ H20 H20 H 0 1 N N N -41.313 -5.402 32.622 -7.267 0.776 2.726 H20 CWQ 55 CWQ H21 H21 H 0 1 N N N -40.274 -4.224 30.703 -8.394 -1.409 2.805 H21 CWQ 56 CWQ H22 H22 H 0 1 N N N -38.598 -5.461 29.321 -8.249 -2.939 0.880 H22 CWQ 57 CWQ H23 H23 H 0 1 N N N -38.086 -7.806 29.912 -6.976 -2.280 -1.119 H23 CWQ 58 CWQ H24 H24 H 0 1 N N N -39.976 -9.875 31.472 -6.214 0.656 -2.204 H24 CWQ 59 CWQ H25 H25 H 0 1 N N N -38.264 -9.566 31.918 -4.877 -0.476 -1.841 H25 CWQ 60 CWQ H26 H26 H 0 1 N N N -39.439 -9.837 35.923 -2.494 1.685 -1.940 H26 CWQ 61 CWQ H27 H27 H 0 1 N N N -41.094 -9.222 35.589 -2.900 -0.046 -2.021 H27 CWQ 62 CWQ H28 H28 H 0 1 N N N -42.462 -9.075 41.874 2.014 3.670 -1.379 H28 CWQ 63 CWQ H29 H29 H 0 1 N N N -41.984 -8.312 40.320 1.047 4.043 0.068 H29 CWQ 64 CWQ H30 H30 H 0 1 N N N -42.487 -10.036 40.357 2.626 4.828 -0.174 H30 CWQ 65 CWQ H31 H31 H 0 1 N N N -42.057 -16.137 42.031 4.789 -3.964 0.726 H31 CWQ 66 CWQ H32 H32 H 0 1 N N N -42.346 -15.104 39.793 2.592 -3.592 -0.317 H32 CWQ 67 CWQ H33 H33 H 0 1 N N N -40.772 -11.977 45.972 7.670 1.177 0.999 H33 CWQ 68 CWQ H34 H34 H 0 1 N N N -41.087 -14.408 46.336 8.395 -1.044 1.757 H34 CWQ 69 CWQ H35 H35 H 0 1 N N N -41.604 -15.867 44.412 6.950 -2.987 1.495 H35 CWQ 70 CWQ H38 H38 H 0 1 N N N -40.819 -10.276 44.411 5.041 2.302 0.584 H38 CWQ 71 CWQ H36 H36 H 0 1 N N N -40.522 -10.468 41.706 3.651 2.686 0.050 H36 CWQ 72 # 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 CWQ CAQ CAR DOUB Y N 1 CWQ CAQ CAP SING Y N 2 CWQ CAR CAS SING Y N 3 CWQ CAP CAO DOUB Y N 4 CWQ CAS CAT SING N N 5 CWQ CAS CAN DOUB Y N 6 CWQ CAO CAN SING Y N 7 CWQ CAT CAL SING N N 8 CWQ CAN CAM SING N N 9 CWQ CAM CAL SING N N 10 CWQ CAL NAK SING N N 11 CWQ CAJ NAK SING N N 12 CWQ CAJ CAI SING N N 13 CWQ NAK CAU SING N N 14 CWQ CAI CAH SING N N 15 CWQ CAU CAG SING N N 16 CWQ CAH CAG SING N N 17 CWQ CAG CAF SING N N 18 CWQ CAF NAE SING N N 19 CWQ OAY CAW DOUB N N 20 CWQ NAE CAW SING N N 21 CWQ NAE CAD SING N N 22 CWQ CAW CAX SING N N 23 CWQ CAD CAC SING N N 24 CWQ CAC NAB SING N N 25 CWQ CAX CBD DOUB Y N 26 CWQ CAX NAZ SING Y N 27 CWQ CBD CBC SING Y N 28 CWQ CAV NAB SING N N 29 CWQ NAB CAA SING N N 30 CWQ NAZ CBA DOUB Y N 31 CWQ CBC CBB DOUB Y N 32 CWQ CBA CBB SING Y N 33 CWQ CBA CBE SING Y N 34 CWQ CBB CBH SING Y N 35 CWQ OBI CBE SING N N 36 CWQ CBE CBF DOUB Y N 37 CWQ CBH CBG DOUB Y N 38 CWQ CBF CBG SING Y N 39 CWQ CAA H1 SING N N 40 CWQ CAA H2 SING N N 41 CWQ CAA H3 SING N N 42 CWQ CAC H4 SING N N 43 CWQ CAC H5 SING N N 44 CWQ CAD H6 SING N N 45 CWQ CAD H7 SING N N 46 CWQ CAF H8 SING N N 47 CWQ CAF H9 SING N N 48 CWQ CAG H10 SING N N 49 CWQ CAH H11 SING N N 50 CWQ CAH H12 SING N N 51 CWQ CAI H13 SING N N 52 CWQ CAI H14 SING N N 53 CWQ CAJ H15 SING N N 54 CWQ CAJ H16 SING N N 55 CWQ CAL H17 SING N N 56 CWQ CAM H18 SING N N 57 CWQ CAM H19 SING N N 58 CWQ CAO H20 SING N N 59 CWQ CAP H21 SING N N 60 CWQ CAQ H22 SING N N 61 CWQ CAR H23 SING N N 62 CWQ CAT H24 SING N N 63 CWQ CAT H25 SING N N 64 CWQ CAU H26 SING N N 65 CWQ CAU H27 SING N N 66 CWQ CAV H28 SING N N 67 CWQ CAV H29 SING N N 68 CWQ CAV H30 SING N N 69 CWQ CBC H31 SING N N 70 CWQ CBD H32 SING N N 71 CWQ CBF H33 SING N N 72 CWQ CBG H34 SING N N 73 CWQ CBH H35 SING N N 74 CWQ OBI H38 SING N N 75 CWQ NAB H36 SING N N 76 # 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 CWQ InChI InChI 1.03 "InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1" CWQ InChIKey InChI 1.03 JJYUCJIZTWRMMC-OAQYLSRUSA-O CWQ SMILES_CANONICAL CACTVS 3.385 "C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4" CWQ SMILES CACTVS 3.385 "C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4" CWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O" CWQ SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+](C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)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 CWQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CWQ "Create component" 2017-12-12 RCSB CWQ "Initial release" 2018-09-05 RCSB #