data_3T1 # _chem_comp.id 3T1 _chem_comp.name "(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-01 _chem_comp.pdbx_modified_date 2012-08-17 _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 446.925 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T1 _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 3T11 _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 3T1 C1 C1 C 0 1 N N N 0.657 0.218 21.195 1.226 -1.321 0.908 C1 3T1 1 3T1 O1 O1 O 0 1 N N N 0.616 -1.009 21.402 0.578 -2.290 1.250 O1 3T1 2 3T1 C2 C2 C 0 1 N N N 1.014 1.112 22.397 2.568 -1.536 0.274 C2 3T1 3 3T1 C3 C3 C 0 1 N N S 0.443 2.511 22.180 3.447 -0.313 0.560 C3 3T1 4 3T1 C4 C4 C 0 1 N N N 0.909 3.137 20.836 2.712 0.920 0.038 C4 3T1 5 3T1 N5 N5 N 0 1 N N N 0.559 2.797 18.526 0.961 2.341 0.925 N5 3T1 6 3T1 C6 C6 C 0 1 Y N N 0.827 3.320 16.273 -0.540 3.785 -0.328 C6 3T1 7 3T1 C7 C7 C 0 1 Y N N 0.743 3.034 14.893 -1.825 4.260 -0.524 C7 3T1 8 3T1 C8 C8 C 0 1 Y N N 0.269 1.762 14.500 -2.872 3.772 0.237 C8 3T1 9 3T1 C9 C9 C 0 1 Y N N -0.121 0.803 15.451 -2.649 2.789 1.180 C9 3T1 10 3T1 N10 N10 N 0 1 N N N -0.440 0.101 17.677 -1.116 1.256 2.249 N10 3T1 11 3T1 C11 C11 C 0 1 N N S 0.452 -0.350 18.813 -0.672 -0.040 1.781 C11 3T1 12 3T1 C12 C12 C 0 1 Y N N 0.711 3.473 23.343 4.769 -0.458 -0.148 C12 3T1 13 3T1 C13 C13 C 0 1 Y N N 1.978 4.023 23.573 5.945 -0.473 0.580 C13 3T1 14 3T1 C14 C14 C 0 1 Y N N 2.139 4.942 24.613 7.158 -0.605 -0.070 C14 3T1 15 3T1 C15 C15 C 0 1 Y N N 1.074 5.291 25.442 7.195 -0.723 -1.447 C15 3T1 16 3T1 C16 C16 C 0 1 Y N N -0.181 4.718 25.238 6.020 -0.708 -2.174 C16 3T1 17 3T1 C17 C17 C 0 1 Y N N -0.373 3.825 24.164 4.806 -0.580 -1.524 C17 3T1 18 3T1 C18 C18 C 0 1 Y N N 1.843 -0.568 18.156 -1.683 -0.563 0.794 C18 3T1 19 3T1 C19 C19 C 0 1 Y N N 2.894 0.387 18.209 -1.970 0.159 -0.349 C19 3T1 20 3T1 C20 C20 C 0 1 Y N N 4.117 0.141 17.560 -2.897 -0.318 -1.259 C20 3T1 21 3T1 CL1 CL1 CL 0 0 N N N 5.357 1.355 17.681 -3.254 0.592 -2.693 CL1 3T1 22 3T1 C21 C21 C 0 1 Y N N 4.283 -1.058 16.807 -3.541 -1.523 -1.024 C21 3T1 23 3T1 O21 O21 O 0 1 N N N 5.423 -1.396 16.126 -4.453 -1.994 -1.916 O21 3T1 24 3T1 C22 C22 C 0 1 Y N N 3.250 -2.003 16.742 -3.253 -2.250 0.127 C22 3T1 25 3T1 O22 O22 O 0 1 N N N 3.449 -3.183 16.017 -3.881 -3.432 0.362 O22 3T1 26 3T1 C23 C23 C 0 1 Y N N 2.024 -1.746 17.409 -2.318 -1.769 1.031 C23 3T1 27 3T1 C24 C24 C 0 1 N N N 2.241 -3.957 16.062 -3.535 -4.124 1.564 C24 3T1 28 3T1 C25 C25 C 0 1 N N N 0.692 2.127 19.698 1.372 1.061 0.743 C25 3T1 29 3T1 C26 C26 C 0 1 Y N N 0.411 2.361 17.250 -0.314 2.813 0.630 C26 3T1 30 3T1 C27 C27 C 0 1 Y N N -0.059 1.107 16.837 -1.368 2.296 1.369 C27 3T1 31 3T1 C28 C28 C 0 1 N N N 0.576 0.737 19.900 0.685 -0.031 1.117 C28 3T1 32 3T1 H2 H2 H 0 1 N N N 0.587 0.680 23.314 3.033 -2.428 0.696 H2 3T1 33 3T1 H2A H2A H 0 1 N N N 2.108 1.174 22.495 2.448 -1.660 -0.802 H2A 3T1 34 3T1 H3 H3 H 0 1 N N N -0.649 2.399 22.109 3.611 -0.220 1.634 H3 3T1 35 3T1 H4 H4 H 0 1 N N N 0.326 4.048 20.634 3.315 1.808 0.227 H4 3T1 36 3T1 H4A H4A H 0 1 N N N 1.977 3.392 20.901 2.546 0.816 -1.034 H4A 3T1 37 3T1 H61 H61 H 0 1 N N N 0.573 3.793 18.620 1.602 2.973 1.287 H61 3T1 38 3T1 H6 H6 H 0 1 N N N 1.211 4.276 16.596 0.279 4.169 -0.918 H6 3T1 39 3T1 H7 H7 H 0 1 N N N 1.034 3.769 14.157 -2.011 5.016 -1.273 H7 3T1 40 3T1 H8 H8 H 0 1 N N N 0.205 1.522 13.449 -3.869 4.161 0.091 H8 3T1 41 3T1 H9 H9 H 0 1 N N N -0.468 -0.167 15.127 -3.468 2.405 1.770 H9 3T1 42 3T1 HN10 HN10 H 0 0 N N N -0.597 -0.703 17.104 -1.239 1.402 3.200 HN10 3T1 43 3T1 H11 H11 H 0 1 N N N 0.085 -1.290 19.250 -0.638 -0.722 2.630 H11 3T1 44 3T1 H13 H13 H 0 1 N N N 2.818 3.741 22.956 5.915 -0.381 1.655 H13 3T1 45 3T1 H14 H14 H 0 1 N N N 3.107 5.391 24.778 8.076 -0.617 0.498 H14 3T1 46 3T1 H15 H15 H 0 1 N N N 1.220 6.003 26.240 8.143 -0.826 -1.954 H15 3T1 47 3T1 H16 H16 H 0 1 N N N -1.001 4.957 25.899 6.049 -0.799 -3.250 H16 3T1 48 3T1 H17 H17 H 0 1 N N N -1.352 3.412 23.973 3.888 -0.573 -2.092 H17 3T1 49 3T1 H19 H19 H 0 1 N N N 2.752 1.310 18.752 -1.468 1.098 -0.533 H19 3T1 50 3T1 HO21 HO21 H 0 0 N N N 5.301 -2.237 15.700 -4.075 -2.557 -2.605 HO21 3T1 51 3T1 H23 H23 H 0 1 N N N 1.220 -2.464 17.342 -2.093 -2.331 1.925 H23 3T1 52 3T1 H24 H24 H 0 1 N N N 2.381 -4.890 15.496 -3.764 -3.495 2.424 H24 3T1 53 3T1 H24A H24A H 0 0 N N N 1.998 -4.196 17.108 -4.107 -5.049 1.628 H24A 3T1 54 3T1 H24B H24B H 0 0 N N N 1.418 -3.378 15.617 -2.470 -4.355 1.556 H24B 3T1 55 # 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 3T1 C1 O1 DOUB N N 1 3T1 C1 C2 SING N N 2 3T1 C3 C2 SING N N 3 3T1 C3 C12 SING N N 4 3T1 C4 C3 SING N N 5 3T1 N5 C25 SING N N 6 3T1 C6 C26 SING Y N 7 3T1 C7 C6 DOUB Y N 8 3T1 C8 C7 SING Y N 9 3T1 C8 C9 DOUB Y N 10 3T1 C9 C27 SING Y N 11 3T1 N10 C11 SING N N 12 3T1 C11 C28 SING N N 13 3T1 C12 C13 SING Y N 14 3T1 C12 C17 DOUB Y N 15 3T1 C13 C14 DOUB Y N 16 3T1 C14 C15 SING Y N 17 3T1 C16 C15 DOUB Y N 18 3T1 C17 C16 SING Y N 19 3T1 C18 C11 SING N N 20 3T1 C18 C19 DOUB Y N 21 3T1 C20 C19 SING Y N 22 3T1 C20 CL1 SING N N 23 3T1 C21 C20 DOUB Y N 24 3T1 O21 C21 SING N N 25 3T1 C22 C21 SING Y N 26 3T1 C22 C23 DOUB Y N 27 3T1 O22 C22 SING N N 28 3T1 O22 C24 SING N N 29 3T1 C23 C18 SING Y N 30 3T1 C25 C4 SING N N 31 3T1 C25 C28 DOUB N N 32 3T1 C26 N5 SING N N 33 3T1 C27 N10 SING N N 34 3T1 C27 C26 DOUB Y N 35 3T1 C28 C1 SING N N 36 3T1 C2 H2 SING N N 37 3T1 C2 H2A SING N N 38 3T1 C3 H3 SING N N 39 3T1 C4 H4 SING N N 40 3T1 C4 H4A SING N N 41 3T1 N5 H61 SING N N 42 3T1 C6 H6 SING N N 43 3T1 C7 H7 SING N N 44 3T1 C8 H8 SING N N 45 3T1 C9 H9 SING N N 46 3T1 N10 HN10 SING N N 47 3T1 C11 H11 SING N N 48 3T1 C13 H13 SING N N 49 3T1 C14 H14 SING N N 50 3T1 C15 H15 SING N N 51 3T1 C16 H16 SING N N 52 3T1 C17 H17 SING N N 53 3T1 C19 H19 SING N N 54 3T1 O21 HO21 SING N N 55 3T1 C23 H23 SING N N 56 3T1 C24 H24 SING N N 57 3T1 C24 H24A SING N N 58 3T1 C24 H24B SING N N 59 # 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 3T1 SMILES ACDLabs 12.01 "Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4" 3T1 InChI InChI 1.03 "InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1" 3T1 InChIKey InChI 1.03 OSQNVTKXOKFBHH-LMKMVOKYSA-N 3T1 SMILES_CANONICAL CACTVS 3.370 "COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5" 3T1 SMILES CACTVS 3.370 "COc1cc(cc(Cl)c1O)[CH]2Nc3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5" 3T1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2" 3T1 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2" # 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 3T1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one" 3T1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(3-chloranyl-5-methoxy-4-oxidanyl-phenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T1 "Create component" 2011-08-01 RCSB 3T1 "Other modification" 2012-08-08 RCSB #