data_XX9
# 
_chem_comp.id                                    XX9 
_chem_comp.name                                  "N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-24 
_chem_comp.pdbx_modified_date                    2015-03-20 
_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                        471.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XX9 
_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        4OIV 
_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 
XX9 CLH CLH CL 0 0 N N N 10.003 11.051 -20.003 -1.590 0.982  2.234  CLH XX9 1  
XX9 CAW CAW C  0 1 Y N N 10.449 11.971 -21.421 -2.374 -0.065 1.094  CAW XX9 2  
XX9 CAQ CAQ C  0 1 Y N N 10.401 11.316 -22.651 -3.749 -0.148 1.065  CAQ XX9 3  
XX9 CBA CBA C  0 1 Y N N 10.708 11.942 -23.839 -4.379 -0.984 0.148  CBA XX9 4  
XX9 NBD NBD N  0 1 N N N 10.680 11.311 -25.019 -5.767 -1.064 0.122  NBD XX9 5  
XX9 CAB CAB C  0 1 N N N 10.868 12.100 -26.315 -6.432 -1.943 -0.843 CAB XX9 6  
XX9 CAA CAA C  0 1 N N N 10.596 9.836  -25.075 -6.564 -0.270 1.061  CAA XX9 7  
XX9 CAR CAR C  0 1 Y N N 11.113 13.273 -23.715 -3.624 -1.739 -0.745 CAR XX9 8  
XX9 CAX CAX C  0 1 Y N N 11.220 13.905 -22.474 -2.249 -1.662 -0.723 CAX XX9 9  
XX9 CLI CLI CL 0 0 N N N 11.787 15.639 -22.431 -1.308 -2.604 -1.837 CLI XX9 10 
XX9 CBC CBC C  0 1 Y N N 10.890 13.270 -21.265 -1.611 -0.823 0.198  CBC XX9 11 
XX9 CAU CAU C  0 1 N N N 10.862 13.917 -19.996 -0.140 -0.733 0.221  CAU XX9 12 
XX9 OAF OAF O  0 1 N N N 9.784  14.366 -19.537 0.496  -1.376 1.033  OAF XX9 13 
XX9 NBE NBE N  0 1 N N N 11.996 14.102 -19.302 0.499  0.063  -0.659 NBE XX9 14 
XX9 CAT CAT C  0 1 N N N 11.917 14.850 -17.998 -0.269 0.928  -1.558 CAT XX9 15 
XX9 CAY CAY C  0 1 Y N N 12.439 16.230 -18.053 -0.396 2.300  -0.949 CAY XX9 16 
XX9 CAN CAN C  0 1 Y N N 11.649 17.245 -18.513 -1.529 2.636  -0.232 CAN XX9 17 
XX9 CAK CAK C  0 1 Y N N 12.113 18.577 -18.482 -1.645 3.895  0.327  CAK XX9 18 
XX9 CAJ CAJ C  0 1 Y N N 13.441 18.792 -18.068 -0.628 4.817  0.170  CAJ XX9 19 
XX9 CAL CAL C  0 1 Y N N 14.288 17.773 -17.623 0.506  4.481  -0.545 CAL XX9 20 
XX9 CAO CAO C  0 1 Y N N 13.737 16.447 -17.640 0.624  3.220  -1.101 CAO XX9 21 
XX9 CAZ CAZ C  0 1 Y N N 13.196 13.608 -19.749 1.899  0.062  -0.714 CAZ XX9 22 
XX9 CAS CAS C  0 1 Y N N 14.148 14.518 -20.226 2.631  -0.654 0.223  CAS XX9 23 
XX9 CAP CAP C  0 1 Y N N 13.426 12.226 -19.643 2.555  0.774  -1.710 CAP XX9 24 
XX9 CAM CAM C  0 1 Y N N 14.698 11.765 -20.021 3.935  0.773  -1.764 CAM XX9 25 
XX9 CAV CAV C  0 1 Y N N 15.665 12.662 -20.461 4.665  0.061  -0.824 CAV XX9 26 
XX9 OAG OAG O  0 1 N N N 16.893 12.176 -20.804 6.024  0.061  -0.878 OAG XX9 27 
XX9 CBB CBB C  0 1 Y N N 15.400 14.075 -20.637 4.010  -0.658 0.165  CBB XX9 28 
XX9 CBF CBF C  0 1 N N N 16.452 14.971 -21.043 4.805  -1.430 1.186  CBF XX9 29 
XX9 CAD CAD C  0 1 N N N 16.980 14.627 -22.462 5.707  -0.469 1.964  CAD XX9 30 
XX9 CAE CAE C  0 1 N N N 16.068 16.423 -20.960 3.849  -2.129 2.155  CAE XX9 31 
XX9 CAC CAC C  0 1 N N N 17.617 14.880 -20.039 5.667  -2.477 0.477  CAC XX9 32 
XX9 H1  H1  H  0 1 N N N 10.111 10.276 -22.673 -4.339 0.436  1.756  H1  XX9 33 
XX9 H2  H2  H  0 1 N N N 10.909 13.175 -26.087 -6.565 -2.931 -0.403 H2  XX9 34 
XX9 H3  H3  H  0 1 N N N 11.806 11.792 -26.799 -7.406 -1.527 -1.102 H3  XX9 35 
XX9 H4  H4  H  0 1 N N N 10.024 11.900 -26.991 -5.821 -2.024 -1.742 H4  XX9 36 
XX9 H5  H5  H  0 1 N N N 10.462 9.437  -24.059 -6.359 0.789  0.906  H5  XX9 37 
XX9 H6  H6  H  0 1 N N N 9.740  9.541  -25.700 -7.624 -0.464 0.892  H6  XX9 38 
XX9 H7  H7  H  0 1 N N N 11.523 9.432  -25.508 -6.303 -0.546 2.083  H7  XX9 39 
XX9 H8  H8  H  0 1 N N N 11.351 13.832 -24.608 -4.116 -2.386 -1.455 H8  XX9 40 
XX9 H9  H9  H  0 1 N N N 10.862 14.893 -17.690 0.244  1.002  -2.517 H9  XX9 41 
XX9 H10 H10 H  0 1 N N N 12.496 14.293 -17.246 -1.262 0.504  -1.709 H10 XX9 42 
XX9 H11 H11 H  0 1 N N N 10.665 17.027 -18.902 -2.324 1.915  -0.110 H11 XX9 43 
XX9 H12 H12 H  0 1 N N N 11.474 19.400 -18.765 -2.531 4.158  0.886  H12 XX9 44 
XX9 H13 H13 H  0 1 N N N 13.827 19.800 -18.096 -0.719 5.801  0.607  H13 XX9 45 
XX9 H14 H14 H  0 1 N N N 15.295 17.971 -17.287 1.301  5.202  -0.668 H14 XX9 46 
XX9 H15 H15 H  0 1 N N N 14.345 15.611 -17.326 1.512  2.956  -1.657 H15 XX9 47 
XX9 H16 H16 H  0 1 N N N 13.908 15.570 -20.275 2.121  -1.207 0.998  H16 XX9 48 
XX9 H17 H17 H  0 1 N N N 12.662 11.551 -19.288 1.986  1.328  -2.443 H17 XX9 49 
XX9 H18 H18 H  0 1 N N N 14.926 10.710 -19.970 4.445  1.326  -2.539 H18 XX9 50 
XX9 H19 H19 H  0 1 N N N 16.922 11.241 -20.636 6.438  0.773  -0.371 H19 XX9 51 
XX9 H20 H20 H  0 1 N N N 17.255 13.563 -22.503 6.281  -1.028 2.703  H20 XX9 52 
XX9 H21 H21 H  0 1 N N N 16.195 14.832 -23.205 6.388  0.028  1.274  H21 XX9 53 
XX9 H22 H22 H  0 1 N N N 17.864 15.243 -22.684 5.093  0.276  2.469  H22 XX9 54 
XX9 H23 H23 H  0 1 N N N 15.697 16.647 -19.949 3.207  -2.813 1.601  H23 XX9 55 
XX9 H24 H24 H  0 1 N N N 16.948 17.048 -21.175 4.424  -2.687 2.894  H24 XX9 56 
XX9 H25 H25 H  0 1 N N N 15.279 16.636 -21.696 3.235  -1.383 2.660  H25 XX9 57 
XX9 H26 H26 H  0 1 N N N 17.252 15.122 -19.030 5.025  -3.161 -0.077 H26 XX9 58 
XX9 H27 H27 H  0 1 N N N 18.027 13.859 -20.045 6.348  -1.979 -0.213 H27 XX9 59 
XX9 H28 H28 H  0 1 N N N 18.404 15.593 -20.325 6.242  -3.035 1.216  H28 XX9 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 
XX9 CAB NBD SING N N 1  
XX9 CAA NBD SING N N 2  
XX9 NBD CBA SING N N 3  
XX9 CBA CAR DOUB Y N 4  
XX9 CBA CAQ SING Y N 5  
XX9 CAR CAX SING Y N 6  
XX9 CAQ CAW DOUB Y N 7  
XX9 CAX CLI SING N N 8  
XX9 CAX CBC DOUB Y N 9  
XX9 CAD CBF SING N N 10 
XX9 CAW CBC SING Y N 11 
XX9 CAW CLH SING N N 12 
XX9 CBC CAU SING N N 13 
XX9 CBF CAE SING N N 14 
XX9 CBF CBB SING N N 15 
XX9 CBF CAC SING N N 16 
XX9 OAG CAV SING N N 17 
XX9 CBB CAV DOUB Y N 18 
XX9 CBB CAS SING Y N 19 
XX9 CAV CAM SING Y N 20 
XX9 CAS CAZ DOUB Y N 21 
XX9 CAM CAP DOUB Y N 22 
XX9 CAU OAF DOUB N N 23 
XX9 CAU NBE SING N N 24 
XX9 CAZ CAP SING Y N 25 
XX9 CAZ NBE SING N N 26 
XX9 NBE CAT SING N N 27 
XX9 CAN CAK DOUB Y N 28 
XX9 CAN CAY SING Y N 29 
XX9 CAK CAJ SING Y N 30 
XX9 CAJ CAL DOUB Y N 31 
XX9 CAY CAT SING N N 32 
XX9 CAY CAO DOUB Y N 33 
XX9 CAO CAL SING Y N 34 
XX9 CAQ H1  SING N N 35 
XX9 CAB H2  SING N N 36 
XX9 CAB H3  SING N N 37 
XX9 CAB H4  SING N N 38 
XX9 CAA H5  SING N N 39 
XX9 CAA H6  SING N N 40 
XX9 CAA H7  SING N N 41 
XX9 CAR H8  SING N N 42 
XX9 CAT H9  SING N N 43 
XX9 CAT H10 SING N N 44 
XX9 CAN H11 SING N N 45 
XX9 CAK H12 SING N N 46 
XX9 CAJ H13 SING N N 47 
XX9 CAL H14 SING N N 48 
XX9 CAO H15 SING N N 49 
XX9 CAS H16 SING N N 50 
XX9 CAP H17 SING N N 51 
XX9 CAM H18 SING N N 52 
XX9 OAG H19 SING N N 53 
XX9 CAD H20 SING N N 54 
XX9 CAD H21 SING N N 55 
XX9 CAD H22 SING N N 56 
XX9 CAE H23 SING N N 57 
XX9 CAE H24 SING N N 58 
XX9 CAE H25 SING N N 59 
XX9 CAC H26 SING N N 60 
XX9 CAC H27 SING N N 61 
XX9 CAC H28 SING N N 62 
# 
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 
XX9 SMILES           ACDLabs              12.01 "O=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3"                                                                                  
XX9 InChI            InChI                1.03  "InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3" 
XX9 InChIKey         InChI                1.03  IDACWMHIKWNAEO-UHFFFAOYSA-N                                                                                                                    
XX9 SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C"                                                                                
XX9 SMILES           CACTVS               3.385 "CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C"                                                                                
XX9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl"                                                                                    
XX9 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)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 
XX9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide"                 
XX9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(3-tert-butyl-4-oxidanyl-phenyl)-2,6-bis(chloranyl)-4-(dimethylamino)-N-(phenylmethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XX9 "Create component" 2014-01-24 PDBJ 
XX9 "Initial release"  2015-03-25 RCSB 
# 
