data_CJQ # _chem_comp.id CJQ _chem_comp.name "2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-28 _chem_comp.pdbx_modified_date 2018-05-18 _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 416.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJQ _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 6F3E _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 CJQ C1 C1 C 0 1 Y N N -18.906 -15.964 10.199 1.212 1.353 -0.126 C1 CJQ 1 CJQ C2 C2 C 0 1 Y N N -17.502 -16.118 10.053 2.622 1.243 -0.045 C2 CJQ 2 CJQ C3 C3 C 0 1 Y N N -16.410 -16.042 10.970 3.450 0.064 0.224 C3 CJQ 3 CJQ C7 C4 C 0 1 N N N -14.597 -15.800 12.511 4.508 -1.935 1.123 C7 CJQ 4 CJQ C8 C5 C 0 1 N N R -16.162 -15.784 12.439 3.194 -1.416 0.507 C8 CJQ 5 CJQ C9 C6 C 0 1 N N N -16.914 -16.870 13.212 2.886 -2.161 -0.793 C9 CJQ 6 CJQ C10 C7 C 0 1 N N N -16.675 -16.814 14.703 2.517 -3.589 -0.479 C10 CJQ 7 CJQ C11 C8 C 0 1 N N N -20.774 -15.712 11.729 -0.988 0.464 -0.045 C11 CJQ 8 CJQ C12 C9 C 0 1 N N N -20.807 -15.020 13.067 -1.552 0.812 1.334 C12 CJQ 9 CJQ C13 C10 C 0 1 N N N -22.244 -14.761 13.483 -3.063 1.024 1.227 C13 CJQ 10 CJQ C14 C11 C 0 1 N N N -23.083 -16.035 13.516 -3.724 -0.257 0.715 C14 CJQ 11 CJQ C15 C12 C 0 1 N N N -22.946 -16.881 12.238 -3.159 -0.606 -0.664 C15 CJQ 12 CJQ C16 C13 C 0 1 N N N -21.480 -17.051 11.801 -1.648 -0.818 -0.558 C16 CJQ 13 CJQ C19 C14 C 0 1 N N N -26.189 -15.459 15.616 -7.378 -1.076 0.315 C19 CJQ 14 CJQ C20 C15 C 0 1 N N N -24.932 -16.210 15.246 -5.868 -1.324 0.354 C20 CJQ 15 CJQ O O1 O 0 1 N N N -17.159 -15.908 15.381 2.503 -3.972 0.672 O CJQ 16 CJQ N2 N1 N 0 1 N N N -15.934 -17.785 15.210 2.204 -4.439 -1.476 N2 CJQ 17 CJQ C6 C16 C 0 1 N N N -14.095 -16.530 11.281 5.539 -0.963 0.515 C6 CJQ 18 CJQ C4 C17 C 0 1 Y N N -15.247 -16.391 10.369 4.752 0.313 0.229 C4 CJQ 19 CJQ C5 C18 C 0 1 Y N N -17.104 -16.495 8.773 3.376 2.396 -0.240 C5 CJQ 20 CJQ S S1 S 0 1 Y N N -15.397 -16.820 8.691 5.082 2.014 -0.095 S CJQ 21 CJQ N1 N2 N 0 1 Y N N -17.910 -16.639 7.725 2.747 3.552 -0.493 N1 CJQ 22 CJQ C C19 C 0 1 Y N N -19.201 -16.414 8.008 1.437 3.604 -0.559 C CJQ 23 CJQ N N3 N 0 1 Y N N -19.752 -16.086 9.185 0.679 2.535 -0.387 N CJQ 24 CJQ O1 O2 O 0 1 N N N -19.351 -15.888 11.473 0.424 0.266 0.054 O1 CJQ 25 CJQ N3 N4 N 0 1 N N N -24.461 -15.735 13.943 -5.175 -0.054 0.613 N3 CJQ 26 CJQ O2 O3 O 0 1 N N N -27.210 -15.597 14.612 -7.670 -0.088 -0.677 O2 CJQ 27 CJQ C18 C20 C 0 1 N N N -26.745 -15.148 13.325 -7.011 1.162 -0.455 C18 CJQ 28 CJQ C17 C21 C 0 1 N N N -25.479 -15.861 12.887 -5.496 0.937 -0.425 C17 CJQ 29 CJQ H1 H1 H 0 1 N N N -14.268 -16.324 13.420 4.489 -1.853 2.210 H1 CJQ 30 CJQ H2 H2 H 0 1 N N N -14.210 -14.770 12.521 4.707 -2.961 0.814 H2 CJQ 31 CJQ H3 H3 H 0 1 N N N -16.536 -14.789 12.722 2.373 -1.531 1.215 H3 CJQ 32 CJQ H4 H4 H 0 1 N N N -17.991 -16.749 13.026 2.054 -1.675 -1.302 H4 CJQ 33 CJQ H5 H5 H 0 1 N N N -16.586 -17.853 12.842 3.765 -2.147 -1.437 H5 CJQ 34 CJQ H6 H6 H 0 1 N N N -21.239 -15.078 10.959 -1.192 1.280 -0.738 H6 CJQ 35 CJQ H7 H7 H 0 1 N N N -20.320 -15.658 13.819 -1.347 -0.004 2.027 H7 CJQ 36 CJQ H8 H8 H 0 1 N N N -20.270 -14.062 12.995 -1.081 1.725 1.699 H8 CJQ 37 CJQ H9 H9 H 0 1 N N N -22.245 -14.312 14.487 -3.465 1.273 2.210 H9 CJQ 38 CJQ H10 H10 H 0 1 N N N -22.697 -14.059 12.767 -3.268 1.840 0.535 H10 CJQ 39 CJQ H11 H11 H 0 1 N N N -22.647 -16.650 14.317 -3.519 -1.073 1.408 H11 CJQ 40 CJQ H12 H12 H 0 1 N N N -23.501 -16.388 11.427 -3.630 -1.519 -1.028 H12 CJQ 41 CJQ H13 H13 H 0 1 N N N -23.376 -17.876 12.425 -3.364 0.211 -1.357 H13 CJQ 42 CJQ H14 H14 H 0 1 N N N -21.453 -17.525 10.809 -1.246 -1.066 -1.540 H14 CJQ 43 CJQ H15 H15 H 0 1 N N N -20.960 -17.693 12.528 -1.443 -1.634 0.135 H15 CJQ 44 CJQ H16 H16 H 0 1 N N N -25.945 -14.393 15.732 -7.893 -2.004 0.067 H16 CJQ 45 CJQ H17 H17 H 0 1 N N N -26.572 -15.853 16.569 -7.715 -0.722 1.290 H17 CJQ 46 CJQ H18 H18 H 0 1 N N N -25.148 -17.287 15.190 -5.636 -2.033 1.149 H18 CJQ 47 CJQ H19 H19 H 0 1 N N N -24.158 -16.031 16.006 -5.541 -1.729 -0.603 H19 CJQ 48 CJQ H20 H20 H 0 1 N N N -15.742 -17.807 16.191 2.215 -4.132 -2.397 H20 CJQ 49 CJQ H21 H21 H 0 1 N N N -15.565 -18.497 14.612 1.967 -5.357 -1.274 H21 CJQ 50 CJQ H22 H22 H 0 1 N N N -13.880 -17.586 11.500 6.339 -0.763 1.227 H22 CJQ 51 CJQ H23 H23 H 0 1 N N N -13.195 -16.051 10.868 5.948 -1.373 -0.409 H23 CJQ 52 CJQ H24 H24 H 0 1 N N N -19.887 -16.510 7.179 0.962 4.552 -0.765 H24 CJQ 53 CJQ H26 H26 H 0 1 N N N -26.542 -14.068 13.380 -7.260 1.853 -1.261 H26 CJQ 54 CJQ H27 H27 H 0 1 N N N -27.532 -15.336 12.580 -7.337 1.581 0.497 H27 CJQ 55 CJQ H28 H28 H 0 1 N N N -25.698 -16.925 12.712 -4.993 1.877 -0.199 H28 CJQ 56 CJQ H29 H29 H 0 1 N N N -25.104 -15.407 11.958 -5.163 0.568 -1.395 H29 CJQ 57 # 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 CJQ N1 C DOUB Y N 1 CJQ N1 C5 SING Y N 2 CJQ C N SING Y N 3 CJQ S C5 SING Y N 4 CJQ S C4 SING Y N 5 CJQ C5 C2 DOUB Y N 6 CJQ N C1 DOUB Y N 7 CJQ C2 C1 SING Y N 8 CJQ C2 C3 SING Y N 9 CJQ C1 O1 SING N N 10 CJQ C4 C3 DOUB Y N 11 CJQ C4 C6 SING N N 12 CJQ C3 C8 SING N N 13 CJQ C6 C7 SING N N 14 CJQ O1 C11 SING N N 15 CJQ C11 C16 SING N N 16 CJQ C11 C12 SING N N 17 CJQ C16 C15 SING N N 18 CJQ C15 C14 SING N N 19 CJQ C8 C7 SING N N 20 CJQ C8 C9 SING N N 21 CJQ C17 C18 SING N N 22 CJQ C17 N3 SING N N 23 CJQ C12 C13 SING N N 24 CJQ C9 C10 SING N N 25 CJQ C18 O2 SING N N 26 CJQ C13 C14 SING N N 27 CJQ C14 N3 SING N N 28 CJQ N3 C20 SING N N 29 CJQ O2 C19 SING N N 30 CJQ C10 N2 SING N N 31 CJQ C10 O DOUB N N 32 CJQ C20 C19 SING N N 33 CJQ C7 H1 SING N N 34 CJQ C7 H2 SING N N 35 CJQ C8 H3 SING N N 36 CJQ C9 H4 SING N N 37 CJQ C9 H5 SING N N 38 CJQ C11 H6 SING N N 39 CJQ C12 H7 SING N N 40 CJQ C12 H8 SING N N 41 CJQ C13 H9 SING N N 42 CJQ C13 H10 SING N N 43 CJQ C14 H11 SING N N 44 CJQ C15 H12 SING N N 45 CJQ C15 H13 SING N N 46 CJQ C16 H14 SING N N 47 CJQ C16 H15 SING N N 48 CJQ C19 H16 SING N N 49 CJQ C19 H17 SING N N 50 CJQ C20 H18 SING N N 51 CJQ C20 H19 SING N N 52 CJQ N2 H20 SING N N 53 CJQ N2 H21 SING N N 54 CJQ C6 H22 SING N N 55 CJQ C6 H23 SING N N 56 CJQ C H24 SING N N 57 CJQ C18 H26 SING N N 58 CJQ C18 H27 SING N N 59 CJQ C17 H28 SING N N 60 CJQ C17 H29 SING N N 61 # 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 CJQ InChI InChI 1.03 "InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1" CJQ InChIKey InChI 1.03 VZOLINZYKOLXAC-RBSFLKMASA-N CJQ SMILES_CANONICAL CACTVS 3.385 "NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12" CJQ SMILES CACTVS 3.385 "NC(=O)C[CH]1CCc2sc3ncnc(O[CH]4CC[CH](CC4)N5CCOCC5)c3c12" CJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC(CC4)N5CCOCC5" CJQ SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5" # 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 CJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJQ "Create component" 2017-11-28 EBI CJQ "Initial release" 2018-05-23 RCSB #