data_6BE # _chem_comp.id 6BE _chem_comp.name "1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-01 _chem_comp.pdbx_modified_date 2016-05-27 _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 391.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BE _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 5IHA _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 6BE C1 C1 C 0 1 Y N N -6.890 -7.656 5.130 -5.053 3.324 -0.521 C1 6BE 1 6BE C2 C2 C 0 1 Y N N -6.055 -9.812 5.341 -5.966 1.207 -0.633 C2 6BE 2 6BE C3 C3 C 0 1 Y N N -5.328 -9.723 4.117 -4.792 0.629 -0.183 C3 6BE 3 6BE O1 O1 O 0 1 N N N -4.514 -10.732 3.635 -4.701 -0.718 -0.029 O1 6BE 4 6BE C11 C4 C 0 1 Y N N -1.788 -8.895 -3.041 3.045 1.171 -0.600 C11 6BE 5 6BE C12 C5 C 0 1 Y N N -0.890 -9.981 -2.833 3.851 0.374 0.203 C12 6BE 6 6BE C13 C6 C 0 1 Y N N -0.863 -10.574 -1.535 3.281 -0.405 1.203 C13 6BE 7 6BE C14 C7 C 0 1 Y N N -1.670 -10.055 -0.487 1.914 -0.387 1.397 C14 6BE 8 6BE C15 C8 C 0 1 N N N 1.385 -10.526 -3.605 5.565 -0.013 -1.377 C15 6BE 9 6BE C16 C9 C 0 1 N N N 2.271 -10.971 -4.805 7.081 0.056 -1.573 C16 6BE 10 6BE C17 C10 C 0 1 N N N 0.478 -10.742 -6.360 7.407 -0.481 0.765 C17 6BE 11 6BE C18 C11 C 0 1 N N N -0.489 -10.202 -5.282 5.890 -0.549 0.961 C18 6BE 12 6BE C19 C12 C 0 1 N N N 2.743 -10.498 -7.138 9.191 -0.869 -0.826 C19 6BE 13 6BE C20 C13 C 0 1 N N N -4.096 -11.827 4.469 -5.861 -1.488 -0.350 C20 6BE 14 6BE C21 C14 C 0 1 N N N -3.008 -12.652 3.763 -5.570 -2.972 -0.115 C21 6BE 15 6BE C22 C15 C 0 1 N N N -3.611 -13.501 2.634 -6.847 -3.784 -0.338 C22 6BE 16 6BE C23 C16 C 0 1 N N N -1.805 -11.823 3.267 -4.490 -3.440 -1.092 C23 6BE 17 6BE N1 N1 N 0 1 Y N N -6.803 -8.807 5.836 -6.060 2.515 -0.785 N1 6BE 18 6BE C4 C17 C 0 1 Y N N -5.435 -8.507 3.369 -3.694 1.454 0.100 C4 6BE 19 6BE C5 C18 C 0 1 Y N N -6.209 -7.450 3.920 -3.844 2.832 -0.073 C5 6BE 20 6BE C6 C19 C 0 1 Y N N -4.697 -8.272 2.105 -2.413 0.881 0.579 C6 6BE 21 6BE C7 C20 C 0 1 Y N N -3.993 -9.162 1.344 -1.171 1.149 0.078 C7 6BE 22 6BE N2 N2 N 0 1 Y N N -3.427 -8.478 0.298 -0.280 0.427 0.790 N2 6BE 23 6BE N3 N3 N 0 1 Y N N -3.781 -7.166 0.357 -0.981 -0.305 1.756 N3 6BE 24 6BE C8 C21 C 0 1 Y N N -4.526 -7.031 1.435 -2.254 -0.034 1.639 C8 6BE 25 6BE C9 C22 C 0 1 Y N N -2.568 -8.979 -0.720 1.109 0.409 0.593 C9 6BE 26 6BE C10 C23 C 0 1 Y N N -2.603 -8.400 -2.007 1.678 1.188 -0.406 C10 6BE 27 6BE N4 N4 N 0 1 N N N -0.074 -10.487 -3.886 5.234 0.356 0.007 N4 6BE 28 6BE N5 N5 N 0 1 N N N 1.828 -10.278 -6.026 7.737 -0.850 -0.619 N5 6BE 29 6BE H1 H1 H 0 1 N N N -7.511 -6.860 5.515 -5.175 4.388 -0.661 H1 6BE 30 6BE H2 H2 H 0 1 N N N -6.003 -10.734 5.901 -6.816 0.581 -0.862 H2 6BE 31 6BE H3 H3 H 0 1 N N N -1.845 -8.440 -4.019 3.488 1.780 -1.374 H3 6BE 32 6BE H4 H4 H 0 1 N N N -0.224 -11.424 -1.348 3.907 -1.025 1.827 H4 6BE 33 6BE H5 H5 H 0 1 N N N -1.600 -10.485 0.501 1.471 -0.992 2.174 H5 6BE 34 6BE H6 H6 H 0 1 N N N 1.555 -11.228 -2.776 5.078 0.679 -2.064 H6 6BE 35 6BE H7 H7 H 0 1 N N N 1.702 -9.517 -3.302 5.218 -1.027 -1.576 H7 6BE 36 6BE H8 H8 H 0 1 N N N 2.178 -12.058 -4.946 7.330 -0.246 -2.590 H8 6BE 37 6BE H9 H9 H 0 1 N N N 3.321 -10.716 -4.600 7.424 1.076 -1.401 H9 6BE 38 6BE H10 H10 H 0 1 N N N 0.186 -10.361 -7.349 7.754 0.534 0.963 H10 6BE 39 6BE H11 H11 H 0 1 N N N 0.452 -11.842 -6.369 7.894 -1.173 1.452 H11 6BE 40 6BE H12 H12 H 0 1 N N N -0.564 -9.111 -5.403 5.547 -1.570 0.789 H12 6BE 41 6BE H13 H13 H 0 1 N N N -1.477 -10.658 -5.447 5.641 -0.248 1.978 H13 6BE 42 6BE H14 H14 H 0 1 N N N 3.747 -10.142 -6.863 9.644 -1.596 -0.153 H14 6BE 43 6BE H15 H15 H 0 1 N N N 2.786 -11.572 -7.371 9.407 -1.145 -1.858 H15 6BE 44 6BE H16 H16 H 0 1 N N N 2.387 -9.946 -8.020 9.600 0.120 -0.621 H16 6BE 45 6BE H17 H17 H 0 1 N N N -3.695 -11.431 5.414 -6.691 -1.176 0.285 H17 6BE 46 6BE H18 H18 H 0 1 N N N -4.961 -12.473 4.680 -6.124 -1.331 -1.395 H18 6BE 47 6BE H19 H19 H 0 1 N N N -2.615 -13.357 4.510 -5.221 -3.116 0.908 H19 6BE 48 6BE H20 H20 H 0 1 N N N -4.464 -14.077 3.023 -7.196 -3.639 -1.361 H20 6BE 49 6BE H21 H21 H 0 1 N N N -3.953 -12.842 1.823 -6.640 -4.841 -0.171 H21 6BE 50 6BE H22 H22 H 0 1 N N N -2.848 -14.192 2.247 -7.616 -3.450 0.358 H22 6BE 51 6BE H23 H23 H 0 1 N N N -1.400 -11.229 4.100 -3.580 -2.862 -0.933 H23 6BE 52 6BE H24 H24 H 0 1 N N N -1.026 -12.500 2.886 -4.283 -4.497 -0.925 H24 6BE 53 6BE H25 H25 H 0 1 N N N -2.131 -11.149 2.461 -4.839 -3.296 -2.115 H25 6BE 54 6BE H26 H26 H 0 1 N N N -6.273 -6.498 3.413 -3.025 3.503 0.141 H26 6BE 55 6BE H27 H27 H 0 1 N N N -3.898 -10.221 1.533 -0.944 1.816 -0.740 H27 6BE 56 6BE H28 H28 H 0 1 N N N -4.952 -6.096 1.767 -3.048 -0.446 2.245 H28 6BE 57 6BE H29 H29 H 0 1 N N N -3.263 -7.567 -2.200 1.052 1.808 -1.030 H29 6BE 58 # 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 6BE C19 N5 SING N N 1 6BE C17 N5 SING N N 2 6BE C17 C18 SING N N 3 6BE N5 C16 SING N N 4 6BE C18 N4 SING N N 5 6BE C16 C15 SING N N 6 6BE N4 C15 SING N N 7 6BE N4 C12 SING N N 8 6BE C11 C12 DOUB Y N 9 6BE C11 C10 SING Y N 10 6BE C12 C13 SING Y N 11 6BE C10 C9 DOUB Y N 12 6BE C13 C14 DOUB Y N 13 6BE C9 C14 SING Y N 14 6BE C9 N2 SING N N 15 6BE N2 N3 SING Y N 16 6BE N2 C7 SING Y N 17 6BE N3 C8 DOUB Y N 18 6BE C7 C6 DOUB Y N 19 6BE C8 C6 SING Y N 20 6BE C6 C4 SING N N 21 6BE C22 C21 SING N N 22 6BE C23 C21 SING N N 23 6BE C4 C5 DOUB Y N 24 6BE C4 C3 SING Y N 25 6BE O1 C3 SING N N 26 6BE O1 C20 SING N N 27 6BE C21 C20 SING N N 28 6BE C5 C1 SING Y N 29 6BE C3 C2 DOUB Y N 30 6BE C1 N1 DOUB Y N 31 6BE C2 N1 SING Y N 32 6BE C1 H1 SING N N 33 6BE C2 H2 SING N N 34 6BE C11 H3 SING N N 35 6BE C13 H4 SING N N 36 6BE C14 H5 SING N N 37 6BE C15 H6 SING N N 38 6BE C15 H7 SING N N 39 6BE C16 H8 SING N N 40 6BE C16 H9 SING N N 41 6BE C17 H10 SING N N 42 6BE C17 H11 SING N N 43 6BE C18 H12 SING N N 44 6BE C18 H13 SING N N 45 6BE C19 H14 SING N N 46 6BE C19 H15 SING N N 47 6BE C19 H16 SING N N 48 6BE C20 H17 SING N N 49 6BE C20 H18 SING N N 50 6BE C21 H19 SING N N 51 6BE C22 H20 SING N N 52 6BE C22 H21 SING N N 53 6BE C22 H22 SING N N 54 6BE C23 H23 SING N N 55 6BE C23 H24 SING N N 56 6BE C23 H25 SING N N 57 6BE C5 H26 SING N N 58 6BE C7 H27 SING N N 59 6BE C8 H28 SING N N 60 6BE C10 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 6BE SMILES ACDLabs 12.01 "c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C" 6BE InChI InChI 1.03 "InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3" 6BE InChIKey InChI 1.03 SYZOJQFDCIIANZ-UHFFFAOYSA-N 6BE SMILES_CANONICAL CACTVS 3.385 "CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4" 6BE SMILES CACTVS 3.385 "CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4" 6BE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C" 6BE SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C" # 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 6BE "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine" 6BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-methyl-4-[4-[4-[3-(2-methylpropoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6BE "Create component" 2016-03-01 RCSB 6BE "Initial release" 2016-06-01 RCSB #