data_OXV # _chem_comp.id OXV _chem_comp.name "~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H44 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-15 _chem_comp.pdbx_modified_date 2019-07-26 _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 608.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OXV _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 Y _chem_comp.pdbx_model_coordinates_db_code 6PQ7 _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 OXV C11 C1 C 0 1 N N N 8.614 1.185 -22.387 ? ? ? C11 OXV 1 OXV C12 C2 C 0 1 N N N 8.834 -0.033 -23.295 ? ? ? C12 OXV 2 OXV C01 C3 C 0 1 N N N 0.688 6.669 -17.491 ? ? ? C01 OXV 3 OXV C02 C4 C 0 1 N N N 1.389 6.099 -18.713 ? ? ? C02 OXV 4 OXV C03 C5 C 0 1 N N N 2.671 5.361 -18.335 ? ? ? C03 OXV 5 OXV C04 C6 C 0 1 N N N 3.764 5.580 -19.380 ? ? ? C04 OXV 6 OXV C05 C7 C 0 1 N N N 4.047 4.346 -20.240 ? ? ? C05 OXV 7 OXV C08 C8 C 0 1 N N N 5.776 2.891 -21.501 ? ? ? C08 OXV 8 OXV C09 C9 C 0 1 N N N 7.213 3.045 -22.033 ? ? ? C09 OXV 9 OXV C14 C10 C 0 1 N N N 9.365 -2.337 -23.249 ? ? ? C14 OXV 10 OXV C15 C11 C 0 1 N N N 8.767 -3.525 -22.468 ? ? ? C15 OXV 11 OXV C17 C12 C 0 1 N N N 8.939 -5.832 -23.116 ? ? ? C17 OXV 12 OXV C18 C13 C 0 1 N N N 10.111 -6.160 -24.058 ? ? ? C18 OXV 13 OXV C20 C14 C 0 1 N N N 10.329 -7.140 -26.452 ? ? ? C20 OXV 14 OXV C22 C15 C 0 1 N N N 9.605 -7.638 -27.715 ? ? ? C22 OXV 15 OXV C24 C16 C 0 1 Y N N 9.432 -10.212 -27.759 ? ? ? C24 OXV 16 OXV C26 C17 C 0 1 Y N N 7.350 -10.298 -26.307 ? ? ? C26 OXV 17 OXV C27 C18 C 0 1 Y N N 7.814 -9.020 -26.559 ? ? ? C27 OXV 18 OXV C28 C19 C 0 1 Y N N 7.137 -7.901 -26.013 ? ? ? C28 OXV 19 OXV C29 C20 C 0 1 Y N N 6.019 -8.084 -25.225 ? ? ? C29 OXV 20 OXV C30 C21 C 0 1 Y N N 5.558 -9.380 -24.982 ? ? ? C30 OXV 21 OXV C31 C22 C 0 1 Y N N 6.220 -10.486 -25.515 ? ? ? C31 OXV 22 OXV C32 C23 C 0 1 N N N 10.660 -10.550 -28.644 ? ? ? C32 OXV 23 OXV C33 C24 C 0 1 Y N N 11.268 -11.739 -28.814 ? ? ? C33 OXV 24 OXV C34 C25 C 0 1 Y N N 10.808 -12.972 -28.155 ? ? ? C34 OXV 25 OXV C35 C26 C 0 1 Y N N 11.505 -14.271 -28.351 ? ? ? C35 OXV 26 OXV C37 C27 C 0 1 N N N 13.349 -15.613 -29.424 ? ? ? C37 OXV 27 OXV C38 C28 C 0 1 Y N N 13.179 -13.091 -29.902 ? ? ? C38 OXV 28 OXV C39 C29 C 0 1 Y N N 12.506 -11.848 -29.709 ? ? ? C39 OXV 29 OXV C40 C30 C 0 1 Y N N 12.998 -10.702 -30.357 ? ? ? C40 OXV 30 OXV C41 C31 C 0 1 Y N N 14.137 -10.807 -31.183 ? ? ? C41 OXV 31 OXV C42 C32 C 0 1 Y N N 14.803 -12.046 -31.388 ? ? ? C42 OXV 32 OXV C43 C33 C 0 1 Y N N 14.314 -13.191 -30.736 ? ? ? C43 OXV 33 OXV N07 N1 N 0 1 N N N 5.406 4.044 -20.678 ? ? ? N07 OXV 34 OXV N19 N2 N 0 1 N N N 9.559 -6.644 -25.314 ? ? ? N19 OXV 35 OXV N23 N3 N 0 1 Y N N 9.005 -8.924 -27.400 ? ? ? N23 OXV 36 OXV N36 N4 N 0 1 Y N N 12.670 -14.348 -29.220 ? ? ? N36 OXV 37 OXV O06 O1 O 0 1 N N N 3.152 3.633 -20.533 ? ? ? O06 OXV 38 OXV O10 O2 O 0 1 N N N 7.583 1.997 -22.887 ? ? ? O10 OXV 39 OXV O13 O3 O 0 1 N N N 9.278 -1.127 -22.525 ? ? ? O13 OXV 40 OXV O16 O4 O 0 1 N N N 8.436 -4.545 -23.384 ? ? ? O16 OXV 41 OXV O21 O5 O 0 1 N N N 11.513 -7.180 -26.388 ? ? ? O21 OXV 42 OXV S25 S1 S 0 1 Y N N 8.367 -11.318 -27.092 ? ? ? S25 OXV 43 OXV H1 H1 H 0 1 N N N 8.344 0.839 -21.378 ? ? ? H1 OXV 44 OXV H2 H2 H 0 1 N N N 9.544 1.771 -22.338 ? ? ? H2 OXV 45 OXV H3 H3 H 0 1 N N N 9.591 0.210 -24.055 ? ? ? H3 OXV 46 OXV H4 H4 H 0 1 N N N 7.888 -0.295 -23.791 ? ? ? H4 OXV 47 OXV H5 H5 H 0 1 N N N -0.228 7.191 -17.804 ? ? ? H5 OXV 48 OXV H6 H6 H 0 1 N N N 0.427 5.851 -16.803 ? ? ? H6 OXV 49 OXV H7 H7 H 0 1 N N N 1.358 7.377 -16.981 ? ? ? H7 OXV 50 OXV H8 H8 H 0 1 N N N 1.640 6.923 -19.397 ? ? ? H8 OXV 51 OXV H9 H9 H 0 1 N N N 0.710 5.397 -19.219 ? ? ? H9 OXV 52 OXV H10 H10 H 0 1 N N N 2.457 4.285 -18.260 ? ? ? H10 OXV 53 OXV H11 H11 H 0 1 N N N 3.025 5.733 -17.362 ? ? ? H11 OXV 54 OXV H12 H12 H 0 1 N N N 4.691 5.861 -18.859 ? ? ? H12 OXV 55 OXV H13 H13 H 0 1 N N N 3.452 6.401 -20.042 ? ? ? H13 OXV 56 OXV H14 H14 H 0 1 N N N 5.082 2.816 -22.351 ? ? ? H14 OXV 57 OXV H15 H15 H 0 1 N N N 5.712 1.977 -20.893 ? ? ? H15 OXV 58 OXV H16 H16 H 0 1 N N N 7.905 3.065 -21.179 ? ? ? H16 OXV 59 OXV H17 H17 H 0 1 N N N 7.285 3.993 -22.586 ? ? ? H17 OXV 60 OXV H18 H18 H 0 1 N N N 8.817 -2.224 -24.196 ? ? ? H18 OXV 61 OXV H19 H19 H 0 1 N N N 10.424 -2.548 -23.460 ? ? ? H19 OXV 62 OXV H20 H20 H 0 1 N N N 7.863 -3.199 -21.933 ? ? ? H20 OXV 63 OXV H21 H21 H 0 1 N N N 9.505 -3.902 -21.744 ? ? ? H21 OXV 64 OXV H22 H22 H 0 1 N N N 8.138 -6.572 -23.264 ? ? ? H22 OXV 65 OXV H23 H23 H 0 1 N N N 9.289 -5.874 -22.074 ? ? ? H23 OXV 66 OXV H24 H24 H 0 1 N N N 10.747 -6.936 -23.606 ? ? ? H24 OXV 67 OXV H25 H25 H 0 1 N N N 10.709 -5.255 -24.238 ? ? ? H25 OXV 68 OXV H26 H26 H 0 1 N N N 10.324 -7.752 -28.539 ? ? ? H26 OXV 69 OXV H27 H27 H 0 1 N N N 8.823 -6.921 -28.007 ? ? ? H27 OXV 70 OXV H28 H28 H 0 1 N N N 7.497 -6.903 -26.214 ? ? ? H28 OXV 71 OXV H29 H29 H 0 1 N N N 5.506 -7.234 -24.801 ? ? ? H29 OXV 72 OXV H30 H30 H 0 1 N N N 4.678 -9.528 -24.374 ? ? ? H30 OXV 73 OXV H31 H31 H 0 1 N N N 5.858 -11.484 -25.314 ? ? ? H31 OXV 74 OXV H32 H32 H 0 1 N N N 11.455 -9.883 -28.279 ? ? ? H32 OXV 75 OXV H33 H33 H 0 1 N N N 10.362 -10.245 -29.658 ? ? ? H33 OXV 76 OXV H34 H34 H 0 1 N N N 9.941 -12.932 -27.512 ? ? ? H34 OXV 77 OXV H35 H35 H 0 1 N N N 11.147 -15.157 -27.848 ? ? ? H35 OXV 78 OXV H36 H36 H 0 1 N N N 12.837 -16.401 -28.852 ? ? ? H36 OXV 79 OXV H37 H37 H 0 1 N N N 13.335 -15.868 -30.494 ? ? ? H37 OXV 80 OXV H38 H38 H 0 1 N N N 14.391 -15.529 -29.081 ? ? ? H38 OXV 81 OXV H39 H39 H 0 1 N N N 12.508 -9.749 -30.224 ? ? ? H39 OXV 82 OXV H40 H40 H 0 1 N N N 14.513 -9.921 -31.673 ? ? ? H40 OXV 83 OXV H41 H41 H 0 1 N N N 15.668 -12.106 -32.032 ? ? ? H41 OXV 84 OXV H42 H42 H 0 1 N N N 14.804 -14.144 -30.872 ? ? ? H42 OXV 85 OXV H43 H43 H 0 1 N N N 6.135 4.668 -20.396 ? ? ? H43 OXV 86 OXV H44 H44 H 0 1 N N N 8.563 -6.636 -25.407 ? ? ? H44 OXV 87 # # 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 OXV C42 C41 DOUB Y N 1 OXV C42 C43 SING Y N 2 OXV C41 C40 SING Y N 3 OXV C43 C38 DOUB Y N 4 OXV C40 C39 DOUB Y N 5 OXV C38 C39 SING Y N 6 OXV C38 N36 SING Y N 7 OXV C39 C33 SING Y N 8 OXV C37 N36 SING N N 9 OXV N36 C35 DOUB Y N 10 OXV C33 C32 SING N N 11 OXV C33 C34 DOUB Y N 12 OXV C32 C24 SING N N 13 OXV C35 C34 SING Y N 14 OXV C24 N23 DOUB Y N 15 OXV C24 S25 SING Y N 16 OXV C22 N23 SING N N 17 OXV C22 C20 SING N N 18 OXV N23 C27 SING Y N 19 OXV S25 C26 SING Y N 20 OXV C27 C26 DOUB Y N 21 OXV C27 C28 SING Y N 22 OXV C20 O21 DOUB N N 23 OXV C20 N19 SING N N 24 OXV C26 C31 SING Y N 25 OXV C28 C29 DOUB Y N 26 OXV C31 C30 DOUB Y N 27 OXV N19 C18 SING N N 28 OXV C29 C30 SING Y N 29 OXV C18 C17 SING N N 30 OXV O16 C17 SING N N 31 OXV O16 C15 SING N N 32 OXV C12 O13 SING N N 33 OXV C12 C11 SING N N 34 OXV C14 O13 SING N N 35 OXV C14 C15 SING N N 36 OXV O10 C11 SING N N 37 OXV O10 C09 SING N N 38 OXV C09 C08 SING N N 39 OXV C08 N07 SING N N 40 OXV N07 C05 SING N N 41 OXV O06 C05 DOUB N N 42 OXV C05 C04 SING N N 43 OXV C04 C03 SING N N 44 OXV C02 C03 SING N N 45 OXV C02 C01 SING N N 46 OXV C11 H1 SING N N 47 OXV C11 H2 SING N N 48 OXV C12 H3 SING N N 49 OXV C12 H4 SING N N 50 OXV C01 H5 SING N N 51 OXV C01 H6 SING N N 52 OXV C01 H7 SING N N 53 OXV C02 H8 SING N N 54 OXV C02 H9 SING N N 55 OXV C03 H10 SING N N 56 OXV C03 H11 SING N N 57 OXV C04 H12 SING N N 58 OXV C04 H13 SING N N 59 OXV C08 H14 SING N N 60 OXV C08 H15 SING N N 61 OXV C09 H16 SING N N 62 OXV C09 H17 SING N N 63 OXV C14 H18 SING N N 64 OXV C14 H19 SING N N 65 OXV C15 H20 SING N N 66 OXV C15 H21 SING N N 67 OXV C17 H22 SING N N 68 OXV C17 H23 SING N N 69 OXV C18 H24 SING N N 70 OXV C18 H25 SING N N 71 OXV C22 H26 SING N N 72 OXV C22 H27 SING N N 73 OXV C28 H28 SING N N 74 OXV C29 H29 SING N N 75 OXV C30 H30 SING N N 76 OXV C31 H31 SING N N 77 OXV C32 H32 SING N N 78 OXV C32 H33 SING N N 79 OXV C34 H34 SING N N 80 OXV C35 H35 SING N N 81 OXV C37 H36 SING N N 82 OXV C37 H37 SING N N 83 OXV C37 H38 SING N N 84 OXV C40 H39 SING N N 85 OXV C41 H40 SING N N 86 OXV C42 H41 SING N N 87 OXV C43 H42 SING N N 88 OXV N07 H43 SING N N 89 OXV N19 H44 SING N N 90 # # 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 OXV InChI InChI 1.03 "InChI=1S/C33H44N4O5S/c1-3-4-13-31(38)34-15-18-40-20-22-42-23-21-41-19-16-35-32(39)25-37-29-11-7-8-12-30(29)43-33(37)24-26-14-17-36(2)28-10-6-5-9-27(26)28/h5-12,14,17H,3-4,13,15-16,18-25H2,1-2H3,(H,34,38)(H,35,39)" OXV InChIKey InChI 1.03 HYWIHCYNOZASJE-UHFFFAOYSA-N OXV SMILES_CANONICAL CACTVS 3.385 "CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14" OXV SMILES CACTVS 3.385 "CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14" OXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)NCCOCCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=[N](c4c3cccc4)C" OXV SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)NCCOCCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=[N](c4c3cccc4)C" # _pdbx_chem_comp_identifier.comp_id OXV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OXV "Create component" 2019-07-15 RCSB OXV "Initial release" 2019-07-31 RCSB ##