data_9XH # _chem_comp.id 9XH _chem_comp.name "(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-26 _chem_comp.pdbx_modified_date 2018-02-02 _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 504.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9XH _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 5OKW _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 9XH C1 C1 C 0 1 Y N N 137.671 -32.609 135.125 7.628 2.293 -0.845 C1 9XH 1 9XH C2 C2 C 0 1 Y N N 138.719 -32.824 134.223 7.541 2.959 -2.052 C2 9XH 2 9XH C3 C3 C 0 1 Y N N 139.570 -31.772 133.848 6.555 2.619 -2.959 C3 9XH 3 9XH C4 C4 C 0 1 Y N N 139.405 -30.478 134.360 5.657 1.613 -2.657 C4 9XH 4 9XH C5 C5 C 0 1 Y N N 138.373 -30.241 135.251 5.744 0.945 -1.448 C5 9XH 5 9XH C6 C6 C 0 1 Y N N 137.497 -31.327 135.642 6.729 1.285 -0.542 C6 9XH 6 9XH C7 C7 C 0 1 N N N 136.472 -30.802 136.603 6.596 0.405 0.675 C7 9XH 7 9XH C12 C8 C 0 1 N N S 134.680 -28.183 136.836 3.816 -2.282 0.923 C12 9XH 8 9XH N13 N1 N 0 1 N N N 133.606 -28.858 137.581 3.805 -3.506 1.735 N13 9XH 9 9XH C15 C9 C 0 1 N N N 133.094 -26.323 136.181 1.348 -2.289 0.678 C15 9XH 10 9XH C18 C10 C 0 1 N N N 131.254 -24.901 136.399 -1.064 -2.549 0.319 C18 9XH 11 9XH C19 C11 C 0 1 N N N 131.020 -23.808 137.436 -1.900 -1.642 -0.589 C19 9XH 12 9XH C21 C12 C 0 1 N N N 133.113 -22.856 137.069 -1.001 0.357 0.449 C21 9XH 13 9XH C23 C13 C 0 1 N N N 131.318 -22.216 135.654 -3.161 0.425 -0.643 C23 9XH 14 9XH C24 C14 C 0 1 Y N N 132.391 -21.381 135.070 -4.395 -0.382 -0.955 C24 9XH 15 9XH C27 C15 C 0 1 Y N N 134.398 -19.803 133.977 -6.659 -1.863 -1.527 C27 9XH 16 9XH C30 C16 C 0 1 Y N N 132.240 -20.000 135.015 -4.995 -0.275 -2.196 C30 9XH 17 9XH C31 C17 C 0 1 Y N N 130.055 -21.446 135.648 -3.545 1.638 0.165 C31 9XH 18 9XH C32 C18 C 0 1 Y N N 129.289 -21.382 134.489 -3.763 1.520 1.525 C32 9XH 19 9XH C33 C19 C 0 1 Y N N 128.103 -20.658 134.477 -4.115 2.631 2.267 C33 9XH 20 9XH C34 C20 C 0 1 Y N N 127.683 -19.995 135.625 -4.248 3.863 1.649 C34 9XH 21 9XH C36 C21 C 0 1 Y N N 128.449 -20.058 136.783 -4.029 3.979 0.287 C36 9XH 22 9XH C37 C22 C 0 1 Y N N 129.635 -20.782 136.795 -3.672 2.868 -0.453 C37 9XH 23 9XH N8 N2 N 0 1 N N N 136.785 -29.375 136.720 5.458 -0.493 0.454 N8 9XH 24 9XH C9 C23 C 0 1 N N N 137.964 -28.970 135.944 4.913 -0.172 -0.868 C9 9XH 25 9XH C10 C24 C 0 1 N N N 136.028 -28.542 137.440 5.004 -1.437 1.302 C10 9XH 26 9XH O11 O1 O 0 1 N N N 136.379 -28.100 138.526 5.552 -1.607 2.371 O11 9XH 27 9XH C14 C25 C 0 1 N N N 134.405 -26.676 136.859 2.529 -1.493 1.172 C14 9XH 28 9XH O16 O2 O 0 1 N N N 132.937 -26.460 134.976 1.519 -3.381 0.177 O16 9XH 29 9XH N17 N3 N 0 1 N N N 132.686 -25.041 136.108 0.102 -1.789 0.794 N17 9XH 30 9XH N20 N4 N 0 1 N N N 131.688 -22.574 137.030 -2.219 -0.398 0.126 N20 9XH 31 9XH C22 C26 C 0 1 N N N 133.454 -23.808 135.933 -0.128 -0.468 1.400 C22 9XH 32 9XH C25 C27 C 0 1 Y N N 133.547 -21.972 134.579 -4.922 -1.234 -0.002 C25 9XH 33 9XH C26 C28 C 0 1 Y N N 134.550 -21.183 134.032 -6.054 -1.974 -0.287 C26 9XH 34 9XH F28 F1 F 0 1 N N N 135.371 -19.039 133.448 -7.765 -2.587 -1.807 F28 9XH 35 9XH C29 C29 C 0 1 Y N N 133.244 -19.211 134.468 -6.127 -1.014 -2.483 C29 9XH 36 9XH F35 F2 F 0 1 N N N 126.535 -19.294 135.614 -4.593 4.950 2.373 F35 9XH 37 9XH H1 H1 H 0 1 N N N 137.014 -33.416 135.413 8.402 2.555 -0.139 H1 9XH 38 9XH H2 H2 H 0 1 N N N 138.875 -33.810 133.811 8.243 3.745 -2.287 H2 9XH 39 9XH H3 H3 H 0 1 N N N 140.370 -31.965 133.149 6.486 3.139 -3.903 H3 9XH 40 9XH H4 H4 H 0 1 N N N 140.071 -29.681 134.065 4.886 1.348 -3.366 H4 9XH 41 9XH H5 H5 H 0 1 N N N 135.456 -30.947 136.207 7.507 -0.179 0.810 H5 9XH 42 9XH H6 H6 H 0 1 N N N 134.663 -28.523 135.790 3.881 -2.548 -0.132 H6 9XH 43 9XH H7 H7 H 0 1 N N N 133.767 -29.845 137.578 3.745 -3.286 2.719 H7 9XH 44 9XH H8 H8 H 0 1 N N N 133.594 -28.525 138.524 3.054 -4.119 1.456 H8 9XH 45 9XH H11 H11 H 0 1 N N N 130.721 -24.640 135.473 -1.665 -2.868 1.171 H11 9XH 46 9XH H12 H12 H 0 1 N N N 130.869 -25.856 136.787 -0.732 -3.423 -0.242 H12 9XH 47 9XH H13 H13 H 0 1 N N N 129.940 -23.622 137.530 -1.334 -1.408 -1.490 H13 9XH 48 9XH H14 H14 H 0 1 N N N 131.422 -24.136 138.406 -2.824 -2.151 -0.862 H14 9XH 49 9XH H15 H15 H 0 1 N N N 133.372 -23.321 138.032 -0.447 0.563 -0.467 H15 9XH 50 9XH H16 H16 H 0 1 N N N 133.679 -21.920 136.950 -1.273 1.298 0.928 H16 9XH 51 9XH H17 H17 H 0 1 N N N 131.195 -23.130 135.054 -2.690 0.743 -1.574 H17 9XH 52 9XH H18 H18 H 0 1 N N N 131.341 -19.540 135.398 -4.579 0.387 -2.941 H18 9XH 53 9XH H19 H19 H 0 1 N N N 129.616 -21.896 133.597 -3.659 0.559 2.007 H19 9XH 54 9XH H20 H20 H 0 1 N N N 127.508 -20.610 133.577 -4.286 2.539 3.330 H20 9XH 55 9XH H21 H21 H 0 1 N N N 128.122 -19.544 137.675 -4.133 4.939 -0.197 H21 9XH 56 9XH H22 H22 H 0 1 N N N 130.230 -20.829 137.695 -3.498 2.959 -1.515 H22 9XH 57 9XH H23 H23 H 0 1 N N N 138.765 -28.606 136.604 3.876 0.150 -0.773 H23 9XH 58 9XH H24 H24 H 0 1 N N N 135.224 -26.158 136.338 2.419 -1.305 2.240 H24 9XH 59 9XH H25 H25 H 0 1 N N N 134.365 -26.339 137.905 2.575 -0.544 0.638 H25 9XH 60 9XH H29 H29 H 0 1 N N N 134.530 -24.036 135.952 0.826 0.036 1.552 H29 9XH 61 9XH H30 H30 H 0 1 N N N 133.194 -23.344 134.970 -0.639 -0.588 2.355 H30 9XH 62 9XH H31 H31 H 0 1 N N N 133.666 -23.045 134.622 -4.450 -1.320 0.965 H31 9XH 63 9XH H32 H32 H 0 1 N N N 135.449 -21.642 133.649 -6.468 -2.636 0.459 H32 9XH 64 9XH H33 H33 H 0 1 N N N 133.126 -18.138 134.425 -6.598 -0.927 -3.451 H33 9XH 65 9XH H9 H9 H 0 1 N N N 137.706 -28.188 135.214 4.970 -1.048 -1.514 H9 9XH 66 9XH H10 H10 H 0 1 N N N 136.560 -31.302 137.579 6.416 1.019 1.557 H10 9XH 67 # 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 9XH F28 C27 SING N N 1 9XH C3 C2 SING Y N 2 9XH C3 C4 DOUB Y N 3 9XH C27 C26 DOUB Y N 4 9XH C27 C29 SING Y N 5 9XH C26 C25 SING Y N 6 9XH C2 C1 DOUB Y N 7 9XH C4 C5 SING Y N 8 9XH C29 C30 DOUB Y N 9 9XH C33 C32 DOUB Y N 10 9XH C33 C34 SING Y N 11 9XH C32 C31 SING Y N 12 9XH C25 C24 DOUB Y N 13 9XH O16 C15 DOUB N N 14 9XH C30 C24 SING Y N 15 9XH C24 C23 SING N N 16 9XH C1 C6 SING Y N 17 9XH C5 C6 DOUB Y N 18 9XH C5 C9 SING N N 19 9XH F35 C34 SING N N 20 9XH C34 C36 DOUB Y N 21 9XH C6 C7 SING N N 22 9XH C31 C23 SING N N 23 9XH C31 C37 DOUB Y N 24 9XH C23 N20 SING N N 25 9XH C22 N17 SING N N 26 9XH C22 C21 SING N N 27 9XH C9 N8 SING N N 28 9XH N17 C15 SING N N 29 9XH N17 C18 SING N N 30 9XH C15 C14 SING N N 31 9XH C18 C19 SING N N 32 9XH C7 N8 SING N N 33 9XH N8 C10 SING N N 34 9XH C36 C37 SING Y N 35 9XH C12 C14 SING N N 36 9XH C12 C10 SING N N 37 9XH C12 N13 SING N N 38 9XH N20 C21 SING N N 39 9XH N20 C19 SING N N 40 9XH C10 O11 DOUB N N 41 9XH C1 H1 SING N N 42 9XH C2 H2 SING N N 43 9XH C3 H3 SING N N 44 9XH C4 H4 SING N N 45 9XH C7 H5 SING N N 46 9XH C12 H6 SING N N 47 9XH N13 H7 SING N N 48 9XH N13 H8 SING N N 49 9XH C18 H11 SING N N 50 9XH C18 H12 SING N N 51 9XH C19 H13 SING N N 52 9XH C19 H14 SING N N 53 9XH C21 H15 SING N N 54 9XH C21 H16 SING N N 55 9XH C23 H17 SING N N 56 9XH C30 H18 SING N N 57 9XH C32 H19 SING N N 58 9XH C33 H20 SING N N 59 9XH C36 H21 SING N N 60 9XH C37 H22 SING N N 61 9XH C9 H23 SING N N 62 9XH C14 H24 SING N N 63 9XH C14 H25 SING N N 64 9XH C22 H29 SING N N 65 9XH C22 H30 SING N N 66 9XH C25 H31 SING N N 67 9XH C26 H32 SING N N 68 9XH C29 H33 SING N N 69 9XH C9 H9 SING N N 70 9XH C7 H10 SING N N 71 # 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 9XH InChI InChI 1.03 "InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1" 9XH InChIKey InChI 1.03 ZKIQFLSGMMYCGS-SANMLTNESA-N 9XH SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4" 9XH SMILES CACTVS 3.385 "N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4" 9XH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N" 9XH SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N" # 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 9XH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9XH "Create component" 2017-07-26 EBI 9XH "Initial release" 2018-02-07 RCSB #