data_DVX # _chem_comp.id DVX _chem_comp.name "[(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H25 B Br F7 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-10 _chem_comp.pdbx_modified_date 2020-01-10 _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 781.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVX _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 6KVQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DVX C10 C1 C 0 1 Y N N -7.969 10.471 26.120 6.962 2.702 -2.869 C10 DVX 1 DVX C12 C2 C 0 1 Y N N -6.637 10.325 25.722 5.605 2.961 -2.697 C12 DVX 2 DVX C13 C3 C 0 1 Y N N -5.879 10.919 26.718 5.272 2.631 -1.419 C13 DVX 3 DVX C14 C4 C 0 1 N N N -4.337 11.011 26.714 3.898 2.755 -0.814 C14 DVX 4 DVX C15 C5 C 0 1 N N N -3.779 11.144 25.276 3.079 1.505 -1.146 C15 DVX 5 DVX C16 C6 C 0 1 N N N -2.252 11.249 25.224 1.705 1.630 -0.541 C16 DVX 6 DVX C19 C7 C 0 1 N N N -0.423 11.458 23.784 -0.496 0.832 -0.094 C19 DVX 7 DVX C20 C8 C 0 1 N N R -0.167 11.118 22.326 -1.375 -0.386 -0.385 C20 DVX 8 DVX C22 C9 C 0 1 Y N N 1.333 12.928 21.906 -0.001 -2.324 -0.493 C22 DVX 9 DVX C23 C10 C 0 1 Y N N 0.348 13.872 22.089 0.357 -1.930 -1.774 C23 DVX 10 DVX C24 C11 C 0 1 Y N N 0.633 15.198 21.799 1.190 -2.724 -2.541 C24 DVX 11 DVX C25 C12 C 0 1 Y N N 1.887 15.539 21.332 1.672 -3.918 -2.037 C25 DVX 12 DVX C27 C13 C 0 1 Y N N 2.859 14.580 21.161 1.317 -4.324 -0.746 C27 DVX 13 DVX C28 C14 C 0 1 N N N 4.224 15.012 20.648 1.829 -5.596 -0.203 C28 DVX 14 DVX B50 B1 B -1 1 N N N -6.254 12.061 28.877 6.602 1.669 0.625 B50 DVX 15 DVX C01 C15 C 0 1 N N N -11.043 12.703 30.598 11.522 0.741 -0.053 C01 DVX 16 DVX C02 C16 C 0 1 N N N -9.518 12.755 30.540 10.176 0.840 0.617 C02 DVX 17 DVX C03 C17 C 0 1 N N N -8.495 13.384 31.578 9.878 0.500 1.905 C03 DVX 18 DVX C04 C18 C 0 1 N N N -7.055 13.173 31.026 8.518 0.755 2.093 C04 DVX 19 DVX C05 C19 C 0 1 N N N -5.769 13.618 31.677 7.754 0.524 3.372 C05 DVX 20 DVX C07 C20 C 0 1 N N N -8.517 12.237 29.483 8.972 1.305 0.035 C07 DVX 21 DVX C08 C21 C 0 1 N N N -9.122 11.551 28.271 8.700 1.778 -1.249 C08 DVX 22 DVX C09 C22 C 0 1 Y N N -7.955 11.137 27.363 7.438 2.205 -1.656 C09 DVX 23 DVX C31 C23 C 0 1 Y N N 2.584 13.261 21.453 0.480 -3.515 0.028 C31 DVX 24 DVX C33 C24 C 0 1 Y N N 0.016 9.614 22.035 -2.765 -0.139 0.142 C33 DVX 25 DVX C35 C25 C 0 1 Y N N -0.194 7.568 21.347 -4.878 0.296 0.239 C35 DVX 26 DVX C36 C26 C 0 1 Y N N -0.748 6.400 20.768 -6.265 0.621 -0.174 C36 DVX 27 DVX C37 C27 C 0 1 Y N N -2.124 6.255 20.730 -7.346 0.081 0.520 C37 DVX 28 DVX C38 C28 C 0 1 Y N N -2.722 5.124 20.162 -8.635 0.387 0.131 C38 DVX 29 DVX C39 C29 C 0 1 Y N N -1.965 4.080 19.642 -8.854 1.229 -0.944 C39 DVX 30 DVX C40 C30 C 0 1 N N N -2.698 2.852 19.022 -10.263 1.555 -1.367 C40 DVX 31 DVX C44 C31 C 0 1 Y N N -0.571 4.227 19.683 -7.785 1.768 -1.636 C44 DVX 32 DVX C45 C32 C 0 1 Y N N 0.032 5.364 20.239 -6.492 1.474 -1.253 C45 DVX 33 DVX C46 C33 C 0 1 Y N N 1.006 7.726 21.990 -4.442 0.094 1.508 C46 DVX 34 DVX F26 F1 F 0 1 N N N 2.183 16.822 21.049 2.484 -4.691 -2.790 F26 DVX 35 DVX F32 F2 F 0 1 N N N 3.500 12.286 21.290 0.131 -3.899 1.276 F32 DVX 36 DVX F41 F3 F 0 1 N N N -2.037 1.704 18.904 -10.295 2.832 -1.936 F41 DVX 37 DVX F42 F4 F 0 1 N N N -3.744 2.416 19.737 -10.698 0.614 -2.307 F42 DVX 38 DVX F43 F5 F 0 1 N N N -3.035 3.265 17.776 -11.105 1.521 -0.250 F43 DVX 39 DVX F51 F6 F 0 1 N N N -5.320 13.341 28.447 5.765 0.606 0.836 F51 DVX 40 DVX F52 F7 F 0 1 N N N -5.302 11.054 29.762 6.241 2.664 1.495 F52 DVX 41 DVX N06 N1 N 1 1 N N N -7.225 12.504 29.790 8.011 1.230 0.978 N06 DVX 42 DVX N29 N2 N 0 1 N N N 5.461 14.712 21.351 1.133 -6.736 -0.385 N29 DVX 43 DVX N34 N3 N 0 1 Y N N -0.763 8.759 21.407 -3.809 0.141 -0.583 N34 DVX 44 DVX N49 N4 N 0 1 Y N N -6.692 11.395 27.690 6.366 2.174 -0.784 N49 DVX 45 DVX O17 O1 O 0 1 N N N -1.630 11.697 26.106 1.410 2.617 0.090 O17 DVX 46 DVX O18 O2 O 0 1 N N N -1.601 10.772 24.089 0.808 0.644 -0.704 O18 DVX 47 DVX O21 O3 O 0 1 N N N 1.134 11.587 22.185 -0.821 -1.537 0.255 O21 DVX 48 DVX O30 O4 O 0 1 N N N 4.236 15.627 19.675 2.879 -5.617 0.411 O30 DVX 49 DVX O48 O5 O 0 1 Y N N 1.100 8.972 22.379 -3.125 -0.178 1.433 O48 DVX 50 DVX BR1 BR1 BR 0 0 N N N 2.447 6.536 22.380 -5.485 0.178 3.083 BR1 DVX 51 DVX H1 H1 H 0 1 N N N -8.842 10.137 25.579 7.536 2.854 -3.771 H1 DVX 52 DVX H2 H2 H 0 1 N N N -6.274 9.848 24.824 4.935 3.356 -3.446 H2 DVX 53 DVX H3 H3 H 0 1 N N N -3.924 10.102 27.175 3.985 2.856 0.267 H3 DVX 54 DVX H4 H4 H 0 1 N N N -4.030 11.891 27.299 3.399 3.634 -1.222 H4 DVX 55 DVX H5 H5 H 0 1 N N N -4.207 12.048 24.818 2.993 1.405 -2.228 H5 DVX 56 DVX H6 H6 H 0 1 N N N -4.088 10.260 24.699 3.578 0.626 -0.738 H6 DVX 57 DVX H7 H7 H 0 1 N N N 0.407 11.111 24.418 -0.965 1.726 -0.506 H7 DVX 58 DVX H8 H8 H 0 1 N N N -0.557 12.542 23.915 -0.380 0.947 0.984 H8 DVX 59 DVX H9 H9 H 0 1 N N N -0.899 11.584 21.651 -1.419 -0.553 -1.461 H9 DVX 60 DVX H10 H10 H 0 1 N N N -0.628 13.586 22.452 -0.016 -0.999 -2.174 H10 DVX 61 DVX H11 H11 H 0 1 N N N -0.121 15.959 21.938 1.464 -2.411 -3.538 H11 DVX 62 DVX H12 H12 H 0 1 N N N -11.392 13.185 31.523 12.252 0.347 0.654 H12 DVX 63 DVX H13 H13 H 0 1 N N N -11.461 13.232 29.729 11.452 0.075 -0.912 H13 DVX 64 DVX H14 H14 H 0 1 N N N -11.375 11.654 30.584 11.836 1.731 -0.386 H14 DVX 65 DVX H15 H15 H 0 1 N N N -8.753 13.873 32.506 10.565 0.108 2.640 H15 DVX 66 DVX H16 H16 H 0 1 N N N -5.993 14.109 32.635 8.428 0.125 4.130 H16 DVX 67 DVX H17 H17 H 0 1 N N N -5.126 12.743 31.855 7.334 1.467 3.720 H17 DVX 68 DVX H18 H18 H 0 1 N N N -5.249 14.326 31.015 6.949 -0.188 3.190 H18 DVX 69 DVX H19 H19 H 0 1 N N N -10.173 11.386 28.083 9.509 1.815 -1.964 H19 DVX 70 DVX H21 H21 H 0 1 N N N -2.749 7.031 21.147 -7.176 -0.577 1.359 H21 DVX 71 DVX H22 H22 H 0 1 N N N -3.800 5.061 20.127 -9.473 -0.032 0.668 H22 DVX 72 DVX H23 H23 H 0 1 N N N 0.053 3.445 19.276 -7.962 2.425 -2.475 H23 DVX 73 DVX H24 H24 H 0 1 N N N 1.109 5.442 20.260 -5.658 1.895 -1.794 H24 DVX 74 DVX H25 H25 H 0 1 N N N 6.334 15.041 20.990 0.296 -6.720 -0.874 H25 DVX 75 DVX H26 H26 H 0 1 N N N 5.439 14.177 22.195 1.470 -7.573 -0.028 H26 DVX 76 # # 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 DVX F43 C40 SING N N 1 DVX F41 C40 SING N N 2 DVX C40 C39 SING N N 3 DVX C40 F42 SING N N 4 DVX C39 C44 DOUB Y N 5 DVX C39 C38 SING Y N 6 DVX O30 C28 DOUB N N 7 DVX C44 C45 SING Y N 8 DVX C38 C37 DOUB Y N 9 DVX C45 C36 DOUB Y N 10 DVX C28 C27 SING N N 11 DVX C28 N29 SING N N 12 DVX C37 C36 SING Y N 13 DVX C36 C35 SING N N 14 DVX F26 C25 SING N N 15 DVX C27 C25 DOUB Y N 16 DVX C27 C31 SING Y N 17 DVX F32 C31 SING N N 18 DVX C25 C24 SING Y N 19 DVX C35 N34 SING Y N 20 DVX C35 C46 DOUB Y N 21 DVX N34 C33 DOUB Y N 22 DVX C31 C22 DOUB Y N 23 DVX C24 C23 DOUB Y N 24 DVX C22 C23 SING Y N 25 DVX C22 O21 SING N N 26 DVX C46 O48 SING Y N 27 DVX C46 BR1 SING N N 28 DVX C33 C20 SING N N 29 DVX C33 O48 SING Y N 30 DVX O21 C20 SING N N 31 DVX C20 C19 SING N N 32 DVX C19 O18 SING N N 33 DVX O18 C16 SING N N 34 DVX C16 C15 SING N N 35 DVX C16 O17 DOUB N N 36 DVX C15 C14 SING N N 37 DVX C12 C10 SING Y N 38 DVX C12 C13 DOUB Y N 39 DVX C10 C09 DOUB Y N 40 DVX C14 C13 SING N N 41 DVX C13 N49 SING Y N 42 DVX C09 N49 SING Y N 43 DVX C09 C08 SING N N 44 DVX N49 B50 SING N N 45 DVX C08 C07 DOUB N N 46 DVX F51 B50 SING N N 47 DVX B50 F52 SING N N 48 DVX B50 N06 SING N N 49 DVX C07 N06 SING N N 50 DVX C07 C02 SING N N 51 DVX N06 C04 DOUB N N 52 DVX C02 C01 SING N N 53 DVX C02 C03 DOUB N N 54 DVX C04 C03 SING N N 55 DVX C04 C05 SING N N 56 DVX C10 H1 SING N N 57 DVX C12 H2 SING N N 58 DVX C14 H3 SING N N 59 DVX C14 H4 SING N N 60 DVX C15 H5 SING N N 61 DVX C15 H6 SING N N 62 DVX C19 H7 SING N N 63 DVX C19 H8 SING N N 64 DVX C20 H9 SING N N 65 DVX C23 H10 SING N N 66 DVX C24 H11 SING N N 67 DVX C01 H12 SING N N 68 DVX C01 H13 SING N N 69 DVX C01 H14 SING N N 70 DVX C03 H15 SING N N 71 DVX C05 H16 SING N N 72 DVX C05 H17 SING N N 73 DVX C05 H18 SING N N 74 DVX C08 H19 SING N N 75 DVX C37 H21 SING N N 76 DVX C38 H22 SING N N 77 DVX C44 H23 SING N N 78 DVX C45 H24 SING N N 79 DVX N29 H25 SING N N 80 DVX N29 H26 SING N N 81 # # 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 DVX InChI InChI 1.03 "InChI=1S/C33H25BBrF7N4O5/c1-16-13-17(2)45-23(16)14-21-8-7-20(46(21)34(45,41)42)9-12-26(47)49-15-25(50-24-11-10-22(36)27(28(24)37)31(43)48)32-44-29(30(35)51-32)18-3-5-19(6-4-18)33(38,39)40/h3-8,10-11,13-14,25H,9,12,15H2,1-2H3,(H2,43,48)/t25-/m1/s1" DVX InChIKey InChI 1.03 CPCLCQBWXYQYAV-RUZDIDTESA-N DVX SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C" DVX SMILES CACTVS 3.385 "CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C" DVX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F" DVX SMILES "OpenEye OEToolkits" 2.0.7 "[B-]1(n2c(ccc2CCC(=O)OCC(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F" # _pdbx_chem_comp_identifier.comp_id DVX _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 "[(2~{R})-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVX "Create component" 2019-09-10 PDBJ DVX "Initial release" 2020-01-15 RCSB ##