data_3II # _chem_comp.id 3II _chem_comp.name "N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 Cl2 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 625.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3II _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 3II4 _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 3II C1 C1 C 0 1 Y N N -25.935 3.030 34.535 -4.482 -3.009 0.864 C1 3II 1 3II C2 C2 C 0 1 Y N N -25.741 1.722 35.145 -5.308 -1.910 0.611 C2 3II 2 3II C3 C3 C 0 1 N N N -26.976 0.800 35.266 -5.042 -0.618 1.267 C3 3II 3 3II C4 C4 C 0 1 Y N N -24.431 1.277 35.642 -6.391 -2.041 -0.271 C4 3II 4 3II O5 O5 O 0 1 N N N -22.425 4.340 34.804 -6.051 -5.535 -1.228 O5 3II 5 3II C6 C6 C 0 1 N N N -21.918 5.043 36.155 -5.162 -6.610 -0.918 C6 3II 6 3II O7 O7 O 0 1 N N N -27.712 0.969 36.246 -5.923 -0.061 1.893 O7 3II 7 3II N8 N8 N 0 1 N N N -27.246 -0.174 34.308 -3.822 -0.053 1.173 N8 3II 8 3II C9 C9 C 0 1 N N N -25.834 -1.908 33.246 -2.276 0.435 -0.651 C9 3II 9 3II C10 C10 C 0 1 N N N -26.414 -0.460 33.087 -2.789 -0.643 0.310 C10 3II 10 3II C11 C11 C 0 1 N N N -28.455 -1.049 34.441 -3.502 1.166 1.928 C11 3II 11 3II C12 C12 C 0 1 N N N -26.955 -2.991 33.533 -1.822 1.650 0.146 C12 3II 12 3II C13 C13 C 0 1 N N N -27.991 -2.520 34.646 -2.982 2.227 0.951 C13 3II 13 3II C14 C14 C 0 1 N N N -27.645 -3.382 32.202 -0.677 1.283 1.058 C14 3II 14 3II C15 C15 C 0 1 Y N N -23.358 2.241 35.478 -6.634 -3.259 -0.884 C15 3II 15 3II C16 C16 C 0 1 Y N N -23.510 3.554 34.879 -5.809 -4.343 -0.626 C16 3II 16 3II O17 O17 O 0 1 N N N -24.264 0.030 36.222 -7.198 -0.980 -0.522 O17 3II 17 3II C18 C18 C 0 1 N N N -22.955 -0.397 36.714 -8.281 -1.189 -1.431 C18 3II 18 3II C19 C19 C 0 1 Y N N -24.829 3.927 34.407 -4.730 -4.212 0.244 C19 3II 19 3II N20 N20 N 0 1 N N N -26.320 -4.354 33.967 -1.277 2.678 -0.766 N20 3II 20 3II N21 N21 N 0 1 N N N -27.624 -4.772 32.075 0.267 2.242 0.962 N21 3II 21 3II O22 O22 O 0 1 N N N -28.107 -2.622 31.354 -0.617 0.295 1.758 O22 3II 22 3II C23 C23 C 0 1 N N N -26.887 -5.470 33.143 -0.179 3.281 0.026 C23 3II 23 3II C24 C24 C 0 1 Y N N -25.427 -4.566 35.144 -2.247 3.631 -1.084 C24 3II 24 3II C25 C25 C 0 1 N N N -28.600 -5.573 31.288 1.543 2.247 1.683 C25 3II 25 3II C26 C26 C 0 1 Y N N -24.816 -5.896 35.371 -2.008 4.977 -0.837 C26 3II 26 3II C27 C27 C 0 1 Y N N -25.063 -3.555 36.162 -3.451 3.235 -1.653 C27 3II 27 3II C28 C28 C 0 1 Y N N -24.194 -3.828 37.280 -4.409 4.180 -1.965 C28 3II 28 3II C29 C29 C 0 1 N N N -29.902 -5.497 31.675 2.589 1.543 0.858 C29 3II 29 3II C30 C30 C 0 1 Y N N -23.634 -5.136 37.447 -4.170 5.519 -1.713 C30 3II 30 3II C31 C31 C 0 1 Y N N -23.944 -6.172 36.493 -2.970 5.916 -1.152 C31 3II 31 3II O32 O32 O 0 1 N N N -30.244 -5.573 32.842 2.298 1.083 -0.226 O32 3II 32 3II N33 N33 N 0 1 N N N -30.798 -5.343 30.749 3.848 1.425 1.323 N33 3II 33 3II C34 C34 C 0 1 N N N -31.682 -4.282 30.792 4.865 0.741 0.521 C34 3II 34 3II C35 C35 C 0 1 N N N -32.279 -3.723 29.481 6.197 0.746 1.273 C35 3II 35 3II C36 C36 C 0 1 Y N N -33.796 -3.384 29.391 7.243 0.042 0.448 C36 3II 36 3II C37 C37 C 0 1 Y N N -34.442 -2.458 30.328 8.149 0.778 -0.293 C37 3II 37 3II C38 C38 C 0 1 Y N N -35.851 -2.135 30.252 9.108 0.133 -1.051 C38 3II 38 3II C39 C39 C 0 1 Y N N -36.678 -2.730 29.225 9.162 -1.250 -1.068 C39 3II 39 3II CL40 CL40 CL 0 0 N N N -38.355 -2.336 29.138 10.368 -2.059 -2.020 CL40 3II 40 3II C41 C41 C 0 1 Y N N -36.088 -3.652 28.276 8.257 -1.986 -0.327 C41 3II 41 3II C42 C42 C 0 1 Y N N -34.670 -3.983 28.345 7.300 -1.340 0.436 C42 3II 42 3II CL43 CL43 CL 0 0 N N N -34.085 -5.101 27.149 6.163 -2.264 1.367 CL43 3II 43 3II H1 H1 H 0 1 N N N -26.912 3.322 34.180 -3.647 -2.913 1.542 H1 3II 44 3II H6 H6 H 0 1 N N N -21.027 5.651 35.940 -4.147 -6.337 -1.206 H6 3II 45 3II H6A H6A H 0 1 N N N -22.715 5.688 36.554 -5.195 -6.811 0.153 H6A 3II 46 3II H6B H6B H 0 1 N N N -21.665 4.271 36.897 -5.467 -7.503 -1.464 H6B 3II 47 3II H9 H9 H 0 1 N N N -25.128 -1.908 34.089 -1.436 0.039 -1.220 H9 3II 48 3II H9A H9A H 0 1 N N N -25.320 -2.180 32.312 -3.074 0.727 -1.335 H9A 3II 49 3II H10 H10 H 0 1 N N N -27.035 -0.397 32.181 -1.965 -1.008 0.923 H10 3II 50 3II H10A H10A H 0 0 N N N -25.595 0.270 33.006 -3.216 -1.467 -0.260 H10A 3II 51 3II H11 H11 H 0 1 N N N -29.053 -0.725 35.306 -4.399 1.535 2.424 H11 3II 52 3II H11A H11A H 0 0 N N N -29.066 -0.977 33.529 -2.735 0.946 2.670 H11A 3II 53 3II H13 H13 H 0 1 N N N -27.506 -2.599 35.630 -3.784 2.521 0.274 H13 3II 54 3II H13A H13A H 0 0 N N N -28.874 -3.174 34.600 -2.640 3.098 1.509 H13A 3II 55 3II H15 H15 H 0 1 N N N -22.375 1.961 35.827 -7.467 -3.364 -1.564 H15 3II 56 3II H18 H18 H 0 1 N N N -23.034 -1.410 37.135 -8.936 -1.969 -1.043 H18 3II 57 3II H18A H18A H 0 0 N N N -22.234 -0.400 35.883 -8.846 -0.263 -1.542 H18A 3II 58 3II H18B H18B H 0 0 N N N -22.612 0.298 37.494 -7.888 -1.493 -2.401 H18B 3II 59 3II H19 H19 H 0 1 N N N -24.978 4.895 33.953 -4.091 -5.060 0.440 H19 3II 60 3II H23 H23 H 0 1 N N N -27.553 -6.112 33.738 0.641 3.572 -0.631 H23 3II 61 3II H23A H23A H 0 0 N N N -26.093 -6.111 32.732 -0.546 4.148 0.575 H23A 3II 62 3II H25 H25 H 0 1 N N N -28.549 -5.217 30.248 1.854 3.276 1.864 H25 3II 63 3II H25A H25A H 0 0 N N N -28.297 -6.627 31.372 1.424 1.730 2.636 H25A 3II 64 3II H26 H26 H 0 1 N N N -25.029 -6.691 34.672 -1.071 5.288 -0.399 H26 3II 65 3II H27 H27 H 0 1 N N N -25.470 -2.560 36.062 -3.638 2.190 -1.850 H27 3II 66 3II H28 H28 H 0 1 N N N -23.966 -3.047 37.991 -5.345 3.873 -2.407 H28 3II 67 3II H30 H30 H 0 1 N N N -22.983 -5.345 38.283 -4.920 6.256 -1.959 H30 3II 68 3II H31 H31 H 0 1 N N N -23.523 -7.159 36.616 -2.785 6.963 -0.961 H31 3II 69 3II HN33 HN33 H 0 0 N N N -30.849 -5.999 29.996 4.081 1.793 2.190 HN33 3II 70 3II H34 H34 H 0 1 N N N -32.536 -4.620 31.397 4.553 -0.288 0.340 H34 3II 71 3II H34A H34A H 0 0 N N N -31.137 -3.449 31.259 4.984 1.257 -0.432 H34A 3II 72 3II H35 H35 H 0 1 N N N -31.745 -2.782 29.282 6.508 1.774 1.454 H35 3II 73 3II H35A H35A H 0 0 N N N -32.093 -4.488 28.712 6.078 0.229 2.226 H35A 3II 74 3II H37 H37 H 0 1 N N N -33.844 -2.001 31.103 8.106 1.857 -0.281 H37 3II 75 3II H38 H38 H 0 1 N N N -36.286 -1.448 30.963 9.816 0.709 -1.630 H38 3II 76 3II H41 H41 H 0 1 N N N -36.705 -4.098 27.510 8.298 -3.065 -0.341 H41 3II 77 # 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 3II C1 C2 SING Y N 1 3II C1 H1 SING N N 2 3II C2 C3 SING N N 3 3II C2 C4 DOUB Y N 4 3II C3 O7 DOUB N N 5 3II C4 O17 SING N N 6 3II O5 C16 SING N N 7 3II O5 C6 SING N N 8 3II C6 H6 SING N N 9 3II C6 H6A SING N N 10 3II C6 H6B SING N N 11 3II N8 C3 SING N N 12 3II N8 C11 SING N N 13 3II C9 C12 SING N N 14 3II C9 H9 SING N N 15 3II C9 H9A SING N N 16 3II C10 N8 SING N N 17 3II C10 C9 SING N N 18 3II C10 H10 SING N N 19 3II C10 H10A SING N N 20 3II C11 C13 SING N N 21 3II C11 H11 SING N N 22 3II C11 H11A SING N N 23 3II C12 N20 SING N N 24 3II C12 C13 SING N N 25 3II C13 H13 SING N N 26 3II C13 H13A SING N N 27 3II C14 C12 SING N N 28 3II C15 C4 SING Y N 29 3II C15 H15 SING N N 30 3II C16 C15 DOUB Y N 31 3II O17 C18 SING N N 32 3II C18 H18 SING N N 33 3II C18 H18A SING N N 34 3II C18 H18B SING N N 35 3II C19 C1 DOUB Y N 36 3II C19 C16 SING Y N 37 3II C19 H19 SING N N 38 3II N20 C24 SING N N 39 3II N21 C14 SING N N 40 3II N21 C23 SING N N 41 3II O22 C14 DOUB N N 42 3II C23 N20 SING N N 43 3II C23 H23 SING N N 44 3II C23 H23A SING N N 45 3II C24 C26 DOUB Y N 46 3II C24 C27 SING Y N 47 3II C25 N21 SING N N 48 3II C25 C29 SING N N 49 3II C25 H25 SING N N 50 3II C25 H25A SING N N 51 3II C26 C31 SING Y N 52 3II C26 H26 SING N N 53 3II C27 C28 DOUB Y N 54 3II C27 H27 SING N N 55 3II C28 C30 SING Y N 56 3II C28 H28 SING N N 57 3II C29 O32 DOUB N N 58 3II C30 H30 SING N N 59 3II C31 C30 DOUB Y N 60 3II C31 H31 SING N N 61 3II N33 C29 SING N N 62 3II N33 C34 SING N N 63 3II N33 HN33 SING N N 64 3II C34 H34 SING N N 65 3II C34 H34A SING N N 66 3II C35 C34 SING N N 67 3II C35 H35 SING N N 68 3II C35 H35A SING N N 69 3II C36 C35 SING N N 70 3II C36 C37 SING Y N 71 3II C37 H37 SING N N 72 3II C38 C37 DOUB Y N 73 3II C38 H38 SING N N 74 3II C39 C38 SING Y N 75 3II CL40 C39 SING N N 76 3II C41 C39 DOUB Y N 77 3II C41 C42 SING Y N 78 3II C41 H41 SING N N 79 3II C42 C36 DOUB Y N 80 3II CL43 C42 SING N N 81 # 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 3II SMILES ACDLabs 11.02 "Clc1ccc(c(Cl)c1)CCNC(=O)CN3C(=O)C5(N(c2ccccc2)C3)CCN(C(=O)c4ccc(OC)cc4OC)CC5" 3II SMILES_CANONICAL CACTVS 3.352 "COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1" 3II SMILES CACTVS 3.352 "COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1" 3II SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl" 3II SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl" 3II InChI InChI 1.03 "InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)" 3II InChIKey InChI 1.03 TWOVSEVREOPZGM-UHFFFAOYSA-N # 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 3II "SYSTEMATIC NAME" ACDLabs 11.02 "N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide" 3II "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2,4-dimethoxyphenyl)carbonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3II "Create component" 2009-08-04 RCSB 3II "Modify descriptor" 2011-06-04 RCSB #