data_8ZA
# 
_chem_comp.id                                    8ZA 
_chem_comp.name                                  "N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-22 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        434.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8ZA 
_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        5V86 
_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 
8ZA C4  C1  C  0 1 N N N 12.627 -8.894  -13.461 -5.090 -2.135 -0.749 C4  8ZA 1  
8ZA C14 C2  C  0 1 Y N N 16.073 -14.821 -11.053 -0.780 5.145  2.242  C14 8ZA 2  
8ZA C5  C3  C  0 1 N N N 14.468 -8.445  -12.242 -3.561 -0.851 -2.118 C5  8ZA 3  
8ZA C6  C4  C  0 1 N N N 15.490 -9.189  -11.410 -2.169 -0.215 -2.150 C6  8ZA 4  
8ZA C11 C5  C  0 1 Y N N 16.774 -12.224 -10.136 -0.636 3.689  -0.104 C11 8ZA 5  
8ZA C7  C6  C  0 1 N N N 14.822 -9.757  -10.234 -2.099 0.900  -1.103 C7  8ZA 6  
8ZA C8  C7  C  0 1 N N N 13.790 -10.691 -10.544 -2.422 0.317  0.276  C8  8ZA 7  
8ZA C9  C8  C  0 1 N N N 12.797 -9.968  -11.477 -3.806 -0.335 0.237  C9  8ZA 8  
8ZA C10 C9  C  0 1 N N N 17.142 -10.805 -9.655  -0.557 2.896  -1.383 C10 8ZA 9  
8ZA C12 C10 C  0 1 Y N N 17.197 -12.668 -11.379 -1.850 4.192  0.324  C12 8ZA 10 
8ZA C13 C11 C  0 1 Y N N 16.854 -13.966 -11.832 -1.923 4.916  1.499  C13 8ZA 11 
8ZA N1  N1  N  0 1 N N N 13.430 -9.344  -12.630 -3.822 -1.395 -0.779 N1  8ZA 12 
8ZA N2  N2  N  0 1 N N N 15.872 -10.217 -9.209  -0.751 1.474  -1.088 N2  8ZA 13 
8ZA C3  C12 C  0 1 N N N 11.895 -7.627  -12.938 -5.209 -2.891 0.576  C3  8ZA 14 
8ZA N3  N3  N  0 1 N N N 16.575 -10.445 -6.991  1.550  1.221  -0.790 N3  8ZA 15 
8ZA C1  C13 C  0 1 N N N 9.953  -6.084  -13.069 -6.649 -4.417 1.932  C1  8ZA 16 
8ZA C2  C14 C  0 1 N N N 10.720 -7.186  -13.803 -6.530 -3.661 0.607  C2  8ZA 17 
8ZA C15 C15 C  0 1 Y N N 15.614 -14.398 -9.813  0.437  4.652  1.808  C15 8ZA 18 
8ZA C16 C16 C  0 1 Y N N 15.963 -13.090 -9.379  0.509  3.924  0.635  C16 8ZA 19 
8ZA C17 C17 C  0 1 N N N 15.558 -10.148 -7.918  0.310  0.694  -0.803 C17 8ZA 20 
8ZA O   O1  O  0 1 N N N 14.469 -9.792  -7.526  0.149  -0.486 -0.559 O   8ZA 21 
8ZA C18 C18 C  0 1 Y N N 16.421 -10.545 -5.574  2.661  0.394  -0.589 C18 8ZA 22 
8ZA C23 C19 C  0 1 Y N N 15.264 -11.150 -5.099  2.569  -0.699 0.262  C23 8ZA 23 
8ZA C22 C20 C  0 1 Y N N 15.131 -11.299 -3.733  3.668  -1.515 0.459  C22 8ZA 24 
8ZA CL2 CL1 CL 0 0 N N N 13.728 -12.047 -3.052  3.554  -2.881 1.523  CL2 8ZA 25 
8ZA C21 C21 C  0 1 Y N N 16.122 -10.901 -2.852  4.859  -1.242 -0.193 C21 8ZA 26 
8ZA CL1 CL2 CL 0 0 N N N 15.876 -11.136 -1.152  6.237  -2.269 0.055  CL1 8ZA 27 
8ZA C20 C22 C  0 1 Y N N 17.309 -10.320 -3.367  4.952  -0.154 -1.042 C20 8ZA 28 
8ZA C19 C23 C  0 1 Y N N 17.475 -10.135 -4.742  3.855  0.661  -1.246 C19 8ZA 29 
8ZA H1  H1  H  0 1 N N N 11.879 -9.668  -13.687 -5.921 -1.435 -0.843 H1  8ZA 30 
8ZA H2  H2  H  0 1 N N N 13.175 -8.634  -14.379 -5.117 -2.844 -1.576 H2  8ZA 31 
8ZA H3  H3  H  0 1 N N N 15.826 -15.809 -11.414 -0.836 5.714  3.158  H3  8ZA 32 
8ZA H4  H4  H  0 1 N N N 14.954 -8.035  -13.140 -4.311 -0.096 -2.355 H4  8ZA 33 
8ZA H5  H5  H  0 1 N N N 14.040 -7.623  -11.649 -3.610 -1.655 -2.852 H5  8ZA 34 
8ZA H6  H6  H  0 1 N N N 15.935 -9.998  -12.008 -1.418 -0.972 -1.926 H6  8ZA 35 
8ZA H7  H7  H  0 1 N N N 16.279 -8.494  -11.087 -1.983 0.203  -3.139 H7  8ZA 36 
8ZA H8  H8  H  0 1 N N N 14.318 -8.908  -9.750  -2.823 1.677  -1.349 H8  8ZA 37 
8ZA H9  H9  H  0 1 N N N 13.280 -11.011 -9.623  -1.674 -0.432 0.538  H9  8ZA 38 
8ZA H10 H10 H  0 1 N N N 14.215 -11.570 -11.052 -2.414 1.113  1.019  H10 8ZA 39 
8ZA H11 H11 H  0 1 N N N 12.281 -9.187  -10.898 -4.033 -0.764 1.213  H11 8ZA 40 
8ZA H12 H12 H  0 1 N N N 12.062 -10.702 -11.839 -4.555 0.417  -0.012 H12 8ZA 41 
8ZA H13 H13 H  0 1 N N N 17.860 -10.852 -8.823  -1.334 3.234  -2.069 H13 8ZA 42 
8ZA H14 H14 H  0 1 N N N 17.573 -10.217 -10.478 0.421  3.041  -1.842 H14 8ZA 43 
8ZA H15 H15 H  0 1 N N N 17.792 -12.021 -12.006 -2.743 4.017  -0.259 H15 8ZA 44 
8ZA H16 H16 H  0 1 N N N 17.203 -14.300 -12.798 -2.873 5.301  1.838  H16 8ZA 45 
8ZA H18 H18 H  0 1 N N N 12.621 -6.802  -12.895 -4.378 -3.590 0.670  H18 8ZA 46 
8ZA H19 H19 H  0 1 N N N 11.519 -7.838  -11.926 -5.182 -2.181 1.403  H19 8ZA 47 
8ZA H20 H20 H  0 1 N N N 17.492 -10.601 -7.359  1.673  2.175  -0.919 H20 8ZA 48 
8ZA H21 H21 H  0 1 N N N 9.102  -5.757  -13.684 -5.818 -5.117 2.026  H21 8ZA 49 
8ZA H22 H22 H  0 1 N N N 9.584  -6.472  -12.108 -6.622 -3.708 2.759  H22 8ZA 50 
8ZA H23 H23 H  0 1 N N N 10.623 -5.231  -12.887 -7.590 -4.966 1.954  H23 8ZA 51 
8ZA H24 H24 H  0 1 N N N 10.053 -8.042  -13.985 -7.361 -2.961 0.513  H24 8ZA 52 
8ZA H25 H25 H  0 1 N N N 11.092 -6.800  -14.764 -6.557 -4.371 -0.220 H25 8ZA 53 
8ZA H26 H26 H  0 1 N N N 15.009 -15.045 -9.195  1.331  4.835  2.385  H26 8ZA 54 
8ZA H27 H27 H  0 1 N N N 15.589 -12.746 -8.426  1.457  3.531  0.301  H27 8ZA 55 
8ZA H28 H28 H  0 1 N N N 14.495 -11.492 -5.775  1.641  -0.911 0.771  H28 8ZA 56 
8ZA H29 H29 H  0 1 N N N 18.093 -10.017 -2.689  5.882  0.056  -1.550 H29 8ZA 57 
8ZA H30 H30 H  0 1 N N N 18.375 -9.696  -5.147  3.928  1.507  -1.913 H30 8ZA 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 
8ZA C2  C1  SING N N 1  
8ZA C2  C3  SING N N 2  
8ZA C4  C3  SING N N 3  
8ZA C4  N1  SING N N 4  
8ZA N1  C5  SING N N 5  
8ZA N1  C9  SING N N 6  
8ZA C5  C6  SING N N 7  
8ZA C13 C12 DOUB Y N 8  
8ZA C13 C14 SING Y N 9  
8ZA C9  C8  SING N N 10 
8ZA C6  C7  SING N N 11 
8ZA C12 C11 SING Y N 12 
8ZA C14 C15 DOUB Y N 13 
8ZA C8  C7  SING N N 14 
8ZA C7  N2  SING N N 15 
8ZA C11 C10 SING N N 16 
8ZA C11 C16 DOUB Y N 17 
8ZA C15 C16 SING Y N 18 
8ZA C10 N2  SING N N 19 
8ZA N2  C17 SING N N 20 
8ZA C17 O   DOUB N N 21 
8ZA C17 N3  SING N N 22 
8ZA N3  C18 SING N N 23 
8ZA C18 C23 DOUB Y N 24 
8ZA C18 C19 SING Y N 25 
8ZA C23 C22 SING Y N 26 
8ZA C19 C20 DOUB Y N 27 
8ZA C22 CL2 SING N N 28 
8ZA C22 C21 DOUB Y N 29 
8ZA C20 C21 SING Y N 30 
8ZA C21 CL1 SING N N 31 
8ZA C4  H1  SING N N 32 
8ZA C4  H2  SING N N 33 
8ZA C14 H3  SING N N 34 
8ZA C5  H4  SING N N 35 
8ZA C5  H5  SING N N 36 
8ZA C6  H6  SING N N 37 
8ZA C6  H7  SING N N 38 
8ZA C7  H8  SING N N 39 
8ZA C8  H9  SING N N 40 
8ZA C8  H10 SING N N 41 
8ZA C9  H11 SING N N 42 
8ZA C9  H12 SING N N 43 
8ZA C10 H13 SING N N 44 
8ZA C10 H14 SING N N 45 
8ZA C12 H15 SING N N 46 
8ZA C13 H16 SING N N 47 
8ZA C3  H18 SING N N 48 
8ZA C3  H19 SING N N 49 
8ZA N3  H20 SING N N 50 
8ZA C1  H21 SING N N 51 
8ZA C1  H22 SING N N 52 
8ZA C1  H23 SING N N 53 
8ZA C2  H24 SING N N 54 
8ZA C2  H25 SING N N 55 
8ZA C15 H26 SING N N 56 
8ZA C16 H27 SING N N 57 
8ZA C23 H28 SING N N 58 
8ZA C20 H29 SING N N 59 
8ZA C19 H30 SING N N 60 
# 
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 
8ZA SMILES           ACDLabs              12.01 "C(CCC)N3CCC(N(Cc1ccccc1)C(Nc2cc(Cl)c(Cl)cc2)=O)CC3"                                                                                                      
8ZA InChI            InChI                1.03  "InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)" 
8ZA InChIKey         InChI                1.03  VPHJABWIKCBGMC-UHFFFAOYSA-N                                                                                                                               
8ZA SMILES_CANONICAL CACTVS               3.385 "CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3"                                                                                                        
8ZA SMILES           CACTVS               3.385 "CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3"                                                                                                        
8ZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl"                                                                                                        
8ZA SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl"                                                                                                        
# 
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 
8ZA "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-N-(1-butylpiperidin-4-yl)-N'-(3,4-dichlorophenyl)urea"        
8ZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)-1-(phenylmethyl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8ZA "Create component" 2017-03-22 RCSB 
8ZA "Initial release"  2017-05-24 RCSB 
# 
