data_6PU # _chem_comp.id 6PU _chem_comp.name "(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2017-01-20 _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 486.645 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PU _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 5K0M _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 6PU N1 N1 N 0 1 N N N -15.474 -24.634 22.401 3.432 -0.152 0.567 N1 6PU 1 6PU N3 N2 N 0 1 N N N -16.366 -24.334 31.921 -6.228 -0.243 -0.320 N3 6PU 2 6PU C4 C1 C 0 1 N N N -16.228 -23.438 22.793 2.396 0.282 1.530 C4 6PU 3 6PU C5 C2 C 0 1 N N S -17.503 -23.989 23.439 1.802 1.597 0.993 C5 6PU 4 6PU C6 C3 C 0 1 Y N N -17.400 -24.157 24.943 0.336 1.425 0.692 C6 6PU 5 6PU C7 C4 C 0 1 Y N N -16.503 -25.059 25.501 -0.597 2.228 1.322 C7 6PU 6 6PU C8 C5 C 0 1 Y N N -16.389 -25.203 26.870 -1.941 2.073 1.049 C8 6PU 7 6PU C10 C6 C 0 1 Y N N -18.068 -23.518 27.173 -1.417 0.308 -0.496 C10 6PU 8 6PU C13 C7 C 0 1 N N N -17.765 -24.249 31.450 -5.976 0.706 0.774 C13 6PU 9 6PU C15 C8 C 0 1 N N N -15.607 -24.395 29.599 -3.929 -0.117 -1.121 C15 6PU 10 6PU C17 C9 C 0 1 N N S -14.263 -24.342 21.600 4.545 -0.819 1.256 C17 6PU 11 6PU C20 C10 C 0 1 Y N N -12.482 -25.844 22.075 5.366 -2.711 0.090 C20 6PU 12 6PU C21 C11 C 0 1 Y N N -11.706 -26.993 21.951 6.175 -3.413 -0.788 C21 6PU 13 6PU C22 C12 C 0 1 Y N N -11.961 -27.910 20.944 7.157 -2.758 -1.505 C22 6PU 14 6PU C24 C13 C 0 1 Y N N -13.762 -26.561 20.217 6.530 -0.693 -0.470 C24 6PU 15 6PU F F1 F 0 1 N N N -14.802 -26.373 19.380 6.704 0.638 -0.315 F 6PU 16 6PU C23 C14 C 0 1 Y N N -13.001 -27.692 20.060 7.335 -1.397 -1.347 C23 6PU 17 6PU C25 C15 C 0 1 Y N N -13.549 -25.612 21.205 5.543 -1.350 0.250 C25 6PU 18 6PU C19 C16 C 0 1 N N N -12.337 -24.698 23.039 4.238 -3.189 0.979 C19 6PU 19 6PU C18 C17 C 0 1 N N N -13.152 -23.593 22.354 4.035 -2.063 2.015 C18 6PU 20 6PU C3 C18 C 0 1 N N N -16.519 -25.399 21.700 3.894 1.085 -0.115 C3 6PU 21 6PU C2 C19 C 0 1 N N R -17.690 -25.341 22.675 2.586 1.893 -0.307 C2 6PU 22 6PU N N3 N 0 1 N N N -19.017 -25.443 22.035 2.874 3.328 -0.425 N 6PU 23 6PU C1 C20 C 0 1 N N N -19.134 -26.552 21.083 3.814 3.588 -1.523 C1 6PU 24 6PU C C21 C 0 1 N N N -20.110 -25.472 23.023 1.637 4.102 -0.597 C 6PU 25 6PU C11 C22 C 0 1 Y N N -18.186 -23.401 25.798 -0.074 0.468 -0.218 C11 6PU 26 6PU C9 C23 C 0 1 Y N N -17.161 -24.425 27.736 -2.357 1.109 0.139 C9 6PU 27 6PU N2 N4 N 0 1 N N N -16.988 -24.523 29.136 -3.716 0.949 -0.139 N2 6PU 28 6PU C14 C24 C 0 1 N N N -15.458 -25.002 30.968 -5.405 -0.141 -1.535 C14 6PU 29 6PU S S1 S 0 1 N N N -16.031 -23.998 33.484 -7.405 -1.401 -0.186 S 6PU 30 6PU O1 O1 O 0 1 N N N -16.353 -25.174 34.226 -7.528 -1.615 1.213 O1 6PU 31 6PU C16 C25 C 0 1 N N N -14.308 -23.726 33.619 -8.898 -0.607 -0.842 C16 6PU 32 6PU O O2 O 0 1 N N N -16.705 -22.782 33.804 -6.972 -2.442 -1.052 O 6PU 33 6PU C12 C26 C 0 1 N N N -17.822 -23.718 30.031 -4.477 0.695 1.092 C12 6PU 34 6PU H2 H2 H 0 1 N N N -15.655 -22.835 23.513 1.616 -0.476 1.601 H2 6PU 35 6PU H3 H3 H 0 1 N N N -16.471 -22.825 21.913 2.845 0.449 2.509 H3 6PU 36 6PU H4 H4 H 0 1 N N N -18.347 -23.326 23.201 1.948 2.400 1.715 H4 6PU 37 6PU H5 H5 H 0 1 N N N -15.883 -25.659 24.852 -0.273 2.977 2.030 H5 6PU 38 6PU H6 H6 H 0 1 N N N -15.695 -25.925 27.275 -2.669 2.700 1.542 H6 6PU 39 6PU H7 H7 H 0 1 N N N -18.681 -22.904 27.817 -1.737 -0.443 -1.204 H7 6PU 40 6PU H8 H8 H 0 1 N N N -18.328 -23.574 32.111 -6.277 1.708 0.467 H8 6PU 41 6PU H9 H9 H 0 1 N N N -18.217 -25.251 31.479 -6.542 0.408 1.656 H9 6PU 42 6PU H10 H10 H 0 1 N N N -14.939 -24.915 28.897 -3.309 0.069 -1.998 H10 6PU 43 6PU H11 H11 H 0 1 N N N -15.336 -23.330 29.643 -3.659 -1.078 -0.682 H11 6PU 44 6PU H12 H12 H 0 1 N N N -14.535 -23.775 20.698 5.031 -0.128 1.945 H12 6PU 45 6PU H13 H13 H 0 1 N N N -10.898 -27.171 22.646 6.037 -4.477 -0.913 H13 6PU 46 6PU H14 H14 H 0 1 N N N -11.348 -28.794 20.850 7.785 -3.309 -2.189 H14 6PU 47 6PU H15 H15 H 0 1 N N N -13.209 -28.394 19.266 8.103 -0.883 -1.907 H15 6PU 48 6PU H16 H16 H 0 1 N N N -12.756 -24.950 24.024 3.329 -3.331 0.393 H16 6PU 49 6PU H17 H17 H 0 1 N N N -11.283 -24.404 23.153 4.515 -4.118 1.477 H17 6PU 50 6PU H18 H18 H 0 1 N N N -12.523 -23.024 21.654 4.635 -2.245 2.907 H18 6PU 51 6PU H19 H19 H 0 1 N N N -13.582 -22.909 23.100 2.981 -1.956 2.271 H19 6PU 52 6PU H20 H20 H 0 1 N N N -16.779 -24.928 20.740 4.595 1.632 0.515 H20 6PU 53 6PU H21 H21 H 0 1 N N N -16.200 -26.437 21.525 4.344 0.847 -1.078 H21 6PU 54 6PU H22 H22 H 0 1 N N N -17.578 -26.159 23.402 2.036 1.536 -1.178 H22 6PU 55 6PU H24 H24 H 0 1 N N N -20.146 -26.560 20.652 3.428 3.151 -2.444 H24 6PU 56 6PU H25 H25 H 0 1 N N N -18.394 -26.425 20.279 3.933 4.664 -1.653 H25 6PU 57 6PU H26 H26 H 0 1 N N N -18.950 -27.503 21.604 4.781 3.142 -1.287 H26 6PU 58 6PU H27 H27 H 0 1 N N N -19.996 -24.630 23.722 0.988 3.945 0.264 H27 6PU 59 6PU H28 H28 H 0 1 N N N -21.076 -25.388 22.504 1.879 5.161 -0.682 H28 6PU 60 6PU H29 H29 H 0 1 N N N -20.075 -26.419 23.581 1.126 3.772 -1.502 H29 6PU 61 6PU H30 H30 H 0 1 N N N -18.904 -22.708 25.385 0.657 -0.155 -0.712 H30 6PU 62 6PU H31 H31 H 0 1 N N N -15.705 -26.073 30.920 -5.591 -1.002 -2.177 H31 6PU 63 6PU H32 H32 H 0 1 N N N -14.419 -24.880 31.309 -5.650 0.777 -2.068 H32 6PU 64 6PU H33 H33 H 0 1 N N N -14.053 -23.497 34.664 -8.729 -0.317 -1.879 H33 6PU 65 6PU H34 H34 H 0 1 N N N -13.768 -24.630 33.300 -9.733 -1.306 -0.792 H34 6PU 66 6PU H35 H35 H 0 1 N N N -14.019 -22.880 32.978 -9.129 0.278 -0.250 H35 6PU 67 6PU H36 H36 H 0 1 N N N -17.462 -22.679 30.021 -4.257 1.473 1.822 H36 6PU 68 6PU H37 H37 H 0 1 N N N -18.863 -23.748 29.677 -4.195 -0.276 1.499 H37 6PU 69 # 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 6PU F C24 SING N N 1 6PU C23 C24 DOUB Y N 2 6PU C23 C22 SING Y N 3 6PU C24 C25 SING Y N 4 6PU C22 C21 DOUB Y N 5 6PU C1 N SING N N 6 6PU C25 C17 SING N N 7 6PU C25 C20 DOUB Y N 8 6PU C17 C18 SING N N 9 6PU C17 N1 SING N N 10 6PU C3 N1 SING N N 11 6PU C3 C2 SING N N 12 6PU C21 C20 SING Y N 13 6PU N C2 SING N N 14 6PU N C SING N N 15 6PU C20 C19 SING N N 16 6PU C18 C19 SING N N 17 6PU N1 C4 SING N N 18 6PU C2 C5 SING N N 19 6PU C4 C5 SING N N 20 6PU C5 C6 SING N N 21 6PU C6 C7 DOUB Y N 22 6PU C6 C11 SING Y N 23 6PU C7 C8 SING Y N 24 6PU C11 C10 DOUB Y N 25 6PU C8 C9 DOUB Y N 26 6PU C10 C9 SING Y N 27 6PU C9 N2 SING N N 28 6PU N2 C15 SING N N 29 6PU N2 C12 SING N N 30 6PU C15 C14 SING N N 31 6PU C12 C13 SING N N 32 6PU C14 N3 SING N N 33 6PU C13 N3 SING N N 34 6PU N3 S SING N N 35 6PU S C16 SING N N 36 6PU S O DOUB N N 37 6PU S O1 DOUB N N 38 6PU C4 H2 SING N N 39 6PU C4 H3 SING N N 40 6PU C5 H4 SING N N 41 6PU C7 H5 SING N N 42 6PU C8 H6 SING N N 43 6PU C10 H7 SING N N 44 6PU C13 H8 SING N N 45 6PU C13 H9 SING N N 46 6PU C15 H10 SING N N 47 6PU C15 H11 SING N N 48 6PU C17 H12 SING N N 49 6PU C21 H13 SING N N 50 6PU C22 H14 SING N N 51 6PU C23 H15 SING N N 52 6PU C19 H16 SING N N 53 6PU C19 H17 SING N N 54 6PU C18 H18 SING N N 55 6PU C18 H19 SING N N 56 6PU C3 H20 SING N N 57 6PU C3 H21 SING N N 58 6PU C2 H22 SING N N 59 6PU C1 H24 SING N N 60 6PU C1 H25 SING N N 61 6PU C1 H26 SING N N 62 6PU C H27 SING N N 63 6PU C H28 SING N N 64 6PU C H29 SING N N 65 6PU C11 H30 SING N N 66 6PU C14 H31 SING N N 67 6PU C14 H32 SING N N 68 6PU C16 H33 SING N N 69 6PU C16 H34 SING N N 70 6PU C16 H35 SING N N 71 6PU C12 H36 SING N N 72 6PU C12 H37 SING N N 73 # 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 6PU SMILES ACDLabs 12.01 "N3(CC(c1ccc(cc1)N2CCN(S(C)(=O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F" 6PU InChI InChI 1.03 "InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1" 6PU InChIKey InChI 1.03 REVJNSVNICWODC-VJTSUQJLSA-N 6PU SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45" 6PU SMILES CACTVS 3.385 "CN(C)[CH]1CN(C[CH]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[CH]4CCc5cccc(F)c45" 6PU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)[C@H]4CCc5c4c(ccc5)F" 6PU SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)C1CN(CC1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)C4CCc5c4c(ccc5)F" # 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 6PU "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine" 6PU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R},4~{S})-1-[(1~{S})-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-~{N},~{N}-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PU "Create component" 2016-05-18 RCSB 6PU "Initial release" 2017-01-25 RCSB #