data_CW0 # _chem_comp.id CW0 _chem_comp.name "piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-05-15 _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 389.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CW0 _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 6K3E _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 CW0 N1 N1 N 0 1 N N N 1.471 54.347 85.870 7.667 -2.739 0.889 N1 CW0 1 CW0 C4 C1 C 0 1 N N N -0.560 52.306 85.255 5.554 -1.238 -0.385 C4 CW0 2 CW0 C5 C2 C 0 1 N N N -0.574 53.718 84.665 5.849 -1.113 1.112 C5 CW0 3 CW0 C6 C3 C 0 1 N N N 0.073 54.724 85.624 6.434 -2.431 1.625 C6 CW0 4 CW0 C7 C4 C 0 1 N N N -1.073 51.289 84.216 5.025 0.095 -0.917 C7 CW0 5 CW0 C13 C5 C 0 1 N N N -5.051 51.548 80.284 -0.151 2.779 -0.989 C13 CW0 6 CW0 C15 C6 C 0 1 N N N -6.396 49.765 81.629 -0.131 0.674 0.360 C15 CW0 7 CW0 C17 C7 C 0 1 N N N -7.476 50.761 79.396 -2.303 1.685 -0.347 C17 CW0 8 CW0 C20 C8 C 0 1 N N R -7.289 48.472 78.350 -4.414 0.725 0.350 C20 CW0 9 CW0 C21 C9 C 0 1 N N S -7.075 48.586 76.826 -5.121 -0.422 1.076 C21 CW0 10 CW0 C22 C10 C 0 1 N N N -5.909 48.843 77.777 -5.524 1.027 1.359 C22 CW0 11 CW0 C24 C11 C 0 1 Y N N -6.628 46.097 76.481 -7.180 -0.684 -0.323 C24 CW0 12 CW0 C26 C12 C 0 1 Y N N -6.503 45.153 74.273 -7.838 -2.818 -1.188 C26 CW0 13 CW0 C28 C13 C 0 1 Y N N -6.925 47.516 74.573 -5.856 -2.625 0.140 C28 CW0 14 CW0 C2 C14 C 0 1 N N N 1.501 53.041 86.538 7.401 -2.911 -0.545 C2 CW0 15 CW0 C3 C15 C 0 1 N N N 0.884 51.952 85.644 6.845 -1.607 -1.122 C3 CW0 16 CW0 O8 O1 O 0 1 N N N -2.415 51.595 83.712 3.742 0.386 -0.303 O8 CW0 17 CW0 C9 C16 C 0 1 N N N -3.205 50.544 83.369 3.136 1.532 -0.666 C9 CW0 18 CW0 N10 N2 N 0 1 N N N -4.199 50.610 82.438 1.943 1.862 -0.133 N10 CW0 19 CW0 O11 O2 O 0 1 N N N -3.018 49.478 83.924 3.665 2.269 -1.474 O11 CW0 20 CW0 C12 C17 C 0 1 N N N -4.521 51.848 81.702 1.270 3.109 -0.520 C12 CW0 21 CW0 C14 C18 C 0 1 N N N -6.259 50.587 80.340 -0.873 1.987 0.104 C14 CW0 22 CW0 C16 C19 C 0 1 N N N -4.992 49.399 82.151 1.290 0.981 0.844 C16 CW0 23 CW0 F18 F1 F 0 1 N N N -6.907 51.616 81.025 -0.905 2.741 1.282 F18 CW0 24 CW0 N19 N3 N 0 1 N N N -8.125 49.482 79.039 -3.034 1.031 0.747 N19 CW0 25 CW0 C23 C20 C 0 1 Y N N -6.876 47.366 75.950 -6.078 -1.267 0.276 C23 CW0 26 CW0 C25 C21 C 0 1 Y N N -6.445 44.997 75.648 -8.061 -1.460 -1.052 C25 CW0 27 CW0 C27 C22 C 0 1 Y N N -6.743 46.413 73.740 -6.734 -3.399 -0.594 C27 CW0 28 CW0 H1 H1 H 0 1 N N N 1.961 54.290 85.000 8.368 -2.030 1.044 H1 CW0 29 CW0 H3 H3 H 0 1 N N N -1.201 52.272 86.149 4.808 -2.017 -0.545 H3 CW0 30 CW0 H4 H4 H 0 1 N N N -0.017 53.716 83.717 6.566 -0.309 1.276 H4 CW0 31 CW0 H5 H5 H 0 1 N N N -1.615 54.019 84.478 4.926 -0.892 1.648 H5 CW0 32 CW0 H6 H6 H 0 1 N N N 0.039 55.729 85.177 5.711 -3.233 1.473 H6 CW0 33 CW0 H7 H7 H 0 1 N N N -0.478 54.727 86.576 6.659 -2.340 2.687 H7 CW0 34 CW0 H8 H8 H 0 1 N N N -1.095 50.294 84.684 5.732 0.889 -0.675 H8 CW0 35 CW0 H9 H9 H 0 1 N N N -0.376 51.278 83.365 4.904 0.032 -1.998 H9 CW0 36 CW0 H10 H10 H 0 1 N N N -4.249 51.085 79.690 -0.693 3.703 -1.187 H10 CW0 37 CW0 H11 H11 H 0 1 N N N -5.362 52.490 79.809 -0.103 2.182 -1.899 H11 CW0 38 CW0 H12 H12 H 0 1 N N N -6.927 50.358 82.388 -0.659 0.100 1.122 H12 CW0 39 CW0 H13 H13 H 0 1 N N N -6.962 48.845 81.420 -0.083 0.096 -0.563 H13 CW0 40 CW0 H14 H14 H 0 1 N N N -7.134 51.249 78.472 -2.805 2.615 -0.613 H14 CW0 41 CW0 H15 H15 H 0 1 N N N -8.217 51.401 79.896 -2.279 1.024 -1.213 H15 CW0 42 CW0 H16 H16 H 0 1 N N N -7.371 47.442 78.728 -4.642 0.868 -0.706 H16 CW0 43 CW0 H17 H17 H 0 1 N N N -7.514 49.471 76.343 -4.561 -0.949 1.849 H17 CW0 44 CW0 H18 H18 H 0 1 N N N -5.079 48.123 77.835 -5.229 1.453 2.318 H18 CW0 45 CW0 H19 H19 H 0 1 N N N -5.519 49.864 77.903 -6.481 1.369 0.967 H19 CW0 46 CW0 H20 H20 H 0 1 N N N -6.578 45.968 77.552 -7.354 0.376 -0.217 H20 CW0 47 CW0 H21 H21 H 0 1 N N N -6.363 44.303 73.622 -8.527 -3.424 -1.757 H21 CW0 48 CW0 H22 H22 H 0 1 N N N -7.105 48.491 74.144 -4.995 -3.080 0.608 H22 CW0 49 CW0 H23 H23 H 0 1 N N N 0.930 53.103 87.476 8.327 -3.169 -1.058 H23 CW0 50 CW0 H24 H24 H 0 1 N N N 2.545 52.775 86.761 6.673 -3.710 -0.686 H24 CW0 51 CW0 H25 H25 H 0 1 N N N 0.885 50.997 86.189 6.632 -1.740 -2.183 H25 CW0 52 CW0 H26 H26 H 0 1 N N N 1.488 51.853 84.730 7.577 -0.811 -0.994 H26 CW0 53 CW0 H27 H27 H 0 1 N N N -3.611 52.461 81.620 1.821 3.586 -1.331 H27 CW0 54 CW0 H28 H28 H 0 1 N N N -5.289 52.404 82.259 1.224 3.781 0.338 H28 CW0 55 CW0 H29 H29 H 0 1 N N N -5.094 48.810 83.074 1.246 1.478 1.813 H29 CW0 56 CW0 H30 H30 H 0 1 N N N -4.471 48.800 81.390 1.854 0.052 0.933 H30 CW0 57 CW0 H31 H31 H 0 1 N N N -8.898 49.693 78.440 -3.015 1.596 1.583 H31 CW0 58 CW0 H33 H33 H 0 1 N N N -6.258 44.022 76.074 -8.924 -1.006 -1.516 H33 CW0 59 CW0 H34 H34 H 0 1 N N N -6.789 46.540 72.668 -6.560 -4.460 -0.699 H34 CW0 60 # # 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 CW0 C27 C26 DOUB Y N 1 CW0 C27 C28 SING Y N 2 CW0 C26 C25 SING Y N 3 CW0 C28 C23 DOUB Y N 4 CW0 C25 C24 DOUB Y N 5 CW0 C23 C24 SING Y N 6 CW0 C23 C21 SING N N 7 CW0 C21 C22 SING N N 8 CW0 C21 C20 SING N N 9 CW0 C22 C20 SING N N 10 CW0 C20 N19 SING N N 11 CW0 N19 C17 SING N N 12 CW0 C17 C14 SING N N 13 CW0 C13 C14 SING N N 14 CW0 C13 C12 SING N N 15 CW0 C14 F18 SING N N 16 CW0 C14 C15 SING N N 17 CW0 C15 C16 SING N N 18 CW0 C12 N10 SING N N 19 CW0 C16 N10 SING N N 20 CW0 N10 C9 SING N N 21 CW0 C9 O8 SING N N 22 CW0 C9 O11 DOUB N N 23 CW0 O8 C7 SING N N 24 CW0 C7 C4 SING N N 25 CW0 C5 C4 SING N N 26 CW0 C5 C6 SING N N 27 CW0 C4 C3 SING N N 28 CW0 C6 N1 SING N N 29 CW0 C3 C2 SING N N 30 CW0 N1 C2 SING N N 31 CW0 N1 H1 SING N N 32 CW0 C4 H3 SING N N 33 CW0 C5 H4 SING N N 34 CW0 C5 H5 SING N N 35 CW0 C6 H6 SING N N 36 CW0 C6 H7 SING N N 37 CW0 C7 H8 SING N N 38 CW0 C7 H9 SING N N 39 CW0 C13 H10 SING N N 40 CW0 C13 H11 SING N N 41 CW0 C15 H12 SING N N 42 CW0 C15 H13 SING N N 43 CW0 C17 H14 SING N N 44 CW0 C17 H15 SING N N 45 CW0 C20 H16 SING N N 46 CW0 C21 H17 SING N N 47 CW0 C22 H18 SING N N 48 CW0 C22 H19 SING N N 49 CW0 C24 H20 SING N N 50 CW0 C26 H21 SING N N 51 CW0 C28 H22 SING N N 52 CW0 C2 H23 SING N N 53 CW0 C2 H24 SING N N 54 CW0 C3 H25 SING N N 55 CW0 C3 H26 SING N N 56 CW0 C12 H27 SING N N 57 CW0 C12 H28 SING N N 58 CW0 C16 H29 SING N N 59 CW0 C16 H30 SING N N 60 CW0 N19 H31 SING N N 61 CW0 C25 H33 SING N N 62 CW0 C27 H34 SING N N 63 # # 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 CW0 InChI InChI 1.03 "InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1" CW0 InChIKey InChI 1.03 CMYNDDNZDLGSJZ-VQTJNVASSA-N CW0 SMILES_CANONICAL CACTVS 3.385 "FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[C@@H]3C[C@H]3c4ccccc4" CW0 SMILES CACTVS 3.385 "FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4ccccc4" CW0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F" CW0 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F" # _pdbx_chem_comp_identifier.comp_id CW0 _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 "piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CW0 "Create component" 2019-05-20 PDBJ CW0 "Initial release" 2020-05-20 RCSB ##