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 
# 
