data_I29 # _chem_comp.id I29 _chem_comp.name "[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 Cl2 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-08 _chem_comp.pdbx_modified_date 2013-08-02 _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 565.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I29 _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 4J7E _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 I29 N1 N1 N 0 1 N N N -12.931 -8.611 2.640 -1.640 2.572 -0.323 N1 I29 1 I29 C5 C5 C 0 1 N N R -12.037 -9.226 1.660 -1.966 1.606 0.740 C5 I29 2 I29 C57 C57 C 0 1 N N N -10.971 -8.245 1.158 -1.288 1.998 2.055 C57 I29 3 I29 C51 C51 C 0 1 Y N N -12.852 -9.812 0.504 -1.571 0.210 0.331 C51 I29 4 I29 C4 C4 C 0 1 N N S -11.407 -10.343 2.555 -3.499 1.725 0.862 C4 I29 5 I29 C47 C47 C 0 1 N N N -10.091 -9.837 3.159 -3.891 2.195 2.263 C47 I29 6 I29 C41 C41 C 0 1 Y N N -11.166 -11.631 1.816 -4.158 0.407 0.544 C41 I29 7 I29 N3 N3 N 0 1 N N N -12.401 -10.538 3.638 -3.855 2.738 -0.141 N3 I29 8 I29 C2 C2 C 0 1 N N N -13.276 -9.609 3.595 -2.805 3.154 -0.745 C2 I29 9 I29 C21 C21 C 0 1 N N N -14.576 -9.571 4.348 -2.848 4.199 -1.830 C21 I29 10 I29 C56 C56 C 0 1 Y N N -14.228 -10.045 0.666 -1.620 -0.820 1.252 C56 I29 11 I29 C55 C55 C 0 1 Y N N -14.960 -10.680 -0.334 -1.258 -2.100 0.878 C55 I29 12 I29 C54 C54 C 0 1 Y N N -14.321 -11.094 -1.505 -0.846 -2.351 -0.419 C54 I29 13 I29 CL5 CL5 CL 0 0 N N N -15.212 -12.049 -2.693 -0.392 -3.958 -0.891 CL5 I29 14 I29 C53 C53 C 0 1 Y N N -12.972 -10.780 -1.720 -0.798 -1.320 -1.340 C53 I29 15 I29 C52 C52 C 0 1 Y N N -12.239 -10.141 -0.712 -1.165 -0.041 -0.966 C52 I29 16 I29 C42 C42 C 0 1 Y N N -9.915 -11.873 1.235 -4.506 -0.455 1.566 C42 I29 17 I29 C43 C43 C 0 1 Y N N -9.687 -13.056 0.538 -5.111 -1.664 1.276 C43 I29 18 I29 C44 C44 C 0 1 Y N N -10.717 -13.992 0.413 -5.367 -2.010 -0.039 C44 I29 19 I29 CL4 CL4 CL 0 0 N N N -10.458 -15.441 -0.538 -6.128 -3.527 -0.405 CL4 I29 20 I29 C45 C45 C 0 1 Y N N -11.955 -13.771 1.019 -5.019 -1.146 -1.062 C45 I29 21 I29 C46 C46 C 0 1 Y N N -12.175 -12.587 1.719 -4.419 0.064 -0.770 C46 I29 22 I29 C10 C10 C 0 1 N N N -13.660 -7.395 2.351 -0.406 2.840 -0.794 C10 I29 23 I29 O10 O10 O 0 1 N N N -13.641 -6.913 1.201 -0.271 3.533 -1.784 O10 I29 24 I29 N10 N10 N 0 1 N N N -14.370 -6.762 3.398 0.678 2.341 -0.169 N10 I29 25 I29 C14 C14 C 0 1 N N N -15.667 -6.157 3.119 0.536 1.411 0.962 C14 I29 26 I29 C13 C13 C 0 1 N N N -16.521 -6.186 4.367 1.407 0.179 0.692 C13 I29 27 I29 N12 N12 N 0 1 N N N -15.933 -5.321 5.398 2.783 0.609 0.411 N12 I29 28 I29 C12 C12 C 0 1 N N N -14.472 -5.595 5.623 2.847 1.429 -0.807 C12 I29 29 I29 C11 C11 C 0 1 N N N -13.943 -6.818 4.821 2.035 2.707 -0.602 C11 I29 30 I29 C16 C16 C 0 1 N N N -16.220 -4.404 7.685 5.135 -0.058 0.272 C16 I29 31 I29 C17 C17 C 0 1 N N N -17.253 -4.238 8.807 6.076 -1.261 0.174 C17 I29 32 I29 S17 S17 S 0 1 N N N -16.566 -4.710 10.383 7.794 -0.682 0.122 S17 I29 33 I29 C19 C19 C 0 1 N N N -17.895 -4.514 11.552 8.712 -2.243 0.008 C19 I29 34 I29 O17 O17 O 0 1 N N N -15.499 -3.774 10.729 7.990 0.047 -1.082 O17 I29 35 I29 O18 O18 O 0 1 N N N -16.199 -6.123 10.327 8.102 -0.066 1.365 O18 I29 36 I29 C15 C15 C 0 1 N N N -16.712 -5.425 6.655 3.686 -0.546 0.316 C15 I29 37 I29 H1 H1 H 0 1 N N N -10.407 -7.846 2.014 -0.743 1.141 2.452 H1 I29 38 I29 H2 H2 H 0 1 N N N -10.283 -8.768 0.478 -0.592 2.818 1.874 H2 I29 39 I29 H3 H3 H 0 1 N N N -11.458 -7.417 0.622 -2.043 2.314 2.773 H3 I29 40 I29 H4 H4 H 0 1 N N N -9.649 -10.624 3.788 -3.444 3.170 2.457 H4 I29 41 I29 H5 H5 H 0 1 N N N -9.392 -9.579 2.350 -4.976 2.274 2.330 H5 I29 42 I29 H6 H6 H 0 1 N N N -10.288 -8.945 3.772 -3.533 1.478 3.001 H6 I29 43 I29 H10 H10 H 0 1 N N N -14.673 -10.480 4.959 -2.875 3.711 -2.804 H10 I29 44 I29 H11 H11 H 0 1 N N N -14.595 -8.686 5.001 -3.739 4.814 -1.707 H11 I29 45 I29 H12 H12 H 0 1 N N N -15.411 -9.518 3.634 -1.960 4.828 -1.764 H12 I29 46 I29 H13 H13 H 0 1 N N N -14.722 -9.729 1.573 -1.941 -0.624 2.265 H13 I29 47 I29 H14 H14 H 0 1 N N N -16.018 -10.852 -0.205 -1.295 -2.904 1.597 H14 I29 48 I29 H15 H15 H 0 1 N N N -12.500 -11.030 -2.659 -0.477 -1.515 -2.353 H15 I29 49 I29 H16 H16 H 0 1 N N N -11.198 -9.901 -0.873 -1.127 0.764 -1.685 H16 I29 50 I29 H17 H17 H 0 1 N N N -9.126 -11.141 1.328 -4.306 -0.185 2.593 H17 I29 51 I29 H18 H18 H 0 1 N N N -8.720 -13.249 0.097 -5.383 -2.338 2.075 H18 I29 52 I29 H19 H19 H 0 1 N N N -12.737 -14.513 0.946 -5.219 -1.416 -2.088 H19 I29 53 I29 H20 H20 H 0 1 N N N -13.131 -12.409 2.188 -4.147 0.738 -1.568 H20 I29 54 I29 H21 H21 H 0 1 N N N -15.523 -5.115 2.798 0.865 1.898 1.880 H21 I29 55 I29 H22 H22 H 0 1 N N N -16.169 -6.721 2.319 -0.507 1.109 1.058 H22 I29 56 I29 H23 H23 H 0 1 N N N -17.533 -5.828 4.125 1.400 -0.470 1.568 H23 I29 57 I29 H24 H24 H 0 1 N N N -16.578 -7.217 4.746 1.012 -0.364 -0.167 H24 I29 58 I29 H26 H26 H 0 1 N N N -14.314 -5.786 6.695 3.885 1.685 -1.018 H26 I29 59 I29 H27 H27 H 0 1 N N N -13.900 -4.706 5.321 2.433 0.868 -1.645 H27 I29 60 I29 H28 H28 H 0 1 N N N -14.334 -7.740 5.276 1.983 3.260 -1.540 H28 I29 61 I29 H29 H29 H 0 1 N N N -12.844 -6.826 4.864 2.511 3.320 0.163 H29 I29 62 I29 H30 H30 H 0 1 N N N -15.270 -4.752 8.116 5.357 0.503 1.180 H30 I29 63 I29 H31 H31 H 0 1 N N N -16.064 -3.435 7.189 5.276 0.586 -0.596 H31 I29 64 I29 H32 H32 H 0 1 N N N -17.568 -3.185 8.853 5.935 -1.904 1.042 H32 I29 65 I29 H33 H33 H 0 1 N N N -18.125 -4.873 8.590 5.854 -1.822 -0.734 H33 I29 66 I29 H34 H34 H 0 1 N N N -17.543 -4.789 12.557 8.412 -2.775 -0.895 H34 I29 67 I29 H35 H35 H 0 1 N N N -18.229 -3.466 11.555 9.781 -2.034 -0.032 H35 I29 68 I29 H36 H36 H 0 1 N N N -18.734 -5.165 11.266 8.493 -2.858 0.881 H36 I29 69 I29 H37 H37 H 0 1 N N N -17.774 -5.236 6.438 3.545 -1.189 1.184 H37 I29 70 I29 H38 H38 H 0 1 N N N -16.597 -6.438 7.068 3.464 -1.107 -0.592 H38 I29 71 # 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 I29 CL5 C54 SING N N 1 I29 C53 C54 DOUB Y N 2 I29 C53 C52 SING Y N 3 I29 C54 C55 SING Y N 4 I29 C52 C51 DOUB Y N 5 I29 CL4 C44 SING N N 6 I29 C55 C56 DOUB Y N 7 I29 C44 C43 DOUB Y N 8 I29 C44 C45 SING Y N 9 I29 C51 C56 SING Y N 10 I29 C51 C5 SING N N 11 I29 C43 C42 SING Y N 12 I29 C45 C46 DOUB Y N 13 I29 C57 C5 SING N N 14 I29 O10 C10 DOUB N N 15 I29 C42 C41 DOUB Y N 16 I29 C5 C4 SING N N 17 I29 C5 N1 SING N N 18 I29 C46 C41 SING Y N 19 I29 C41 C4 SING N N 20 I29 C10 N1 SING N N 21 I29 C10 N10 SING N N 22 I29 C4 C47 SING N N 23 I29 C4 N3 SING N N 24 I29 N1 C2 SING N N 25 I29 C14 N10 SING N N 26 I29 C14 C13 SING N N 27 I29 N10 C11 SING N N 28 I29 C2 N3 DOUB N N 29 I29 C2 C21 SING N N 30 I29 C13 N12 SING N N 31 I29 C11 C12 SING N N 32 I29 N12 C12 SING N N 33 I29 N12 C15 SING N N 34 I29 C15 C16 SING N N 35 I29 C16 C17 SING N N 36 I29 C17 S17 SING N N 37 I29 O18 S17 DOUB N N 38 I29 S17 O17 DOUB N N 39 I29 S17 C19 SING N N 40 I29 C57 H1 SING N N 41 I29 C57 H2 SING N N 42 I29 C57 H3 SING N N 43 I29 C47 H4 SING N N 44 I29 C47 H5 SING N N 45 I29 C47 H6 SING N N 46 I29 C21 H10 SING N N 47 I29 C21 H11 SING N N 48 I29 C21 H12 SING N N 49 I29 C56 H13 SING N N 50 I29 C55 H14 SING N N 51 I29 C53 H15 SING N N 52 I29 C52 H16 SING N N 53 I29 C42 H17 SING N N 54 I29 C43 H18 SING N N 55 I29 C45 H19 SING N N 56 I29 C46 H20 SING N N 57 I29 C14 H21 SING N N 58 I29 C14 H22 SING N N 59 I29 C13 H23 SING N N 60 I29 C13 H24 SING N N 61 I29 C12 H26 SING N N 62 I29 C12 H27 SING N N 63 I29 C11 H28 SING N N 64 I29 C11 H29 SING N N 65 I29 C16 H30 SING N N 66 I29 C16 H31 SING N N 67 I29 C17 H32 SING N N 68 I29 C17 H33 SING N N 69 I29 C19 H34 SING N N 70 I29 C19 H35 SING N N 71 I29 C19 H36 SING N N 72 I29 C15 H37 SING N N 73 I29 C15 H38 SING N N 74 # 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 I29 SMILES ACDLabs 12.01 "O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C" I29 InChI InChI 1.03 "InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1" I29 InChIKey InChI 1.03 MCLBNCWBALNIBY-RRPNLBNLSA-N I29 SMILES_CANONICAL CACTVS 3.370 "CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4" I29 SMILES CACTVS 3.370 "CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4" I29 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl" I29 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=NC(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)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 I29 "SYSTEMATIC NAME" ACDLabs 12.01 "[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone" I29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I29 "Create component" 2013-03-08 RCSB I29 "Initial release" 2013-08-07 RCSB #