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 #