data_40Z # _chem_comp.id 40Z _chem_comp.name "2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-08 _chem_comp.pdbx_modified_date 2015-02-27 _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 451.945 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40Z _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 4XIT _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 40Z N1 N1 N 0 1 N N N 2.744 -8.803 -25.615 -0.437 2.094 -0.214 N1 40Z 1 40Z C4 C1 C 0 1 Y N N 6.416 -11.583 -24.317 2.529 -1.155 -0.576 C4 40Z 2 40Z C5 C2 C 0 1 N N N 7.547 -12.536 -24.470 3.704 -1.929 -0.164 C5 40Z 3 40Z C6 C3 C 0 1 N N N 7.259 -13.972 -24.852 3.531 -2.731 1.118 C6 40Z 4 40Z C7 C4 C 0 1 N N N 6.009 -14.201 -25.717 2.149 -3.392 1.091 C7 40Z 5 40Z C8 C5 C 0 1 N N N 4.831 -13.446 -25.092 1.042 -2.335 1.118 C8 40Z 6 40Z C10 C6 C 0 1 N N N 5.682 -15.690 -25.769 2.003 -4.307 2.309 C10 40Z 7 40Z C13 C7 C 0 1 Y N N 0.756 -12.250 -24.176 -3.162 -1.062 -0.061 C13 40Z 8 40Z C15 C8 C 0 1 Y N N 0.717 -10.121 -25.271 -2.726 1.320 -0.107 C15 40Z 9 40Z C17 C9 C 0 1 N N N 3.601 -7.919 -24.817 0.060 2.515 -1.535 C17 40Z 10 40Z C20 C10 C 0 1 Y N N 3.067 -7.442 -27.867 1.435 3.060 0.998 C20 40Z 11 40Z C21 C11 C 0 1 Y N N 3.461 -6.169 -27.732 1.180 3.906 2.012 C21 40Z 12 40Z C22 C12 C 0 1 Y N N 3.987 -5.778 -28.961 2.126 4.953 1.920 C22 40Z 13 40Z C24 C13 C 0 1 N N N -1.451 -11.295 -25.069 -5.077 0.523 0.078 C24 40Z 14 40Z CL CL1 CL 0 0 N N N 0.015 -13.718 -23.643 -4.281 -2.382 0.073 CL 40Z 15 40Z C12 C14 C 0 1 Y N N 2.119 -12.144 -23.993 -1.811 -1.313 -0.196 C12 40Z 16 40Z C14 C15 C 0 1 Y N N 0.025 -11.246 -24.816 -3.629 0.256 -0.032 C14 40Z 17 40Z N2 N2 N 0 1 N N N -2.233 -11.792 -24.123 -5.527 1.793 0.106 N2 40Z 18 40Z O2 O1 O 0 1 N N N -1.898 -10.868 -26.144 -5.863 -0.402 0.143 O2 40Z 19 40Z C16 C16 C 0 1 Y N N 2.100 -10.000 -25.115 -1.373 1.064 -0.213 C16 40Z 20 40Z C19 C17 C 0 1 N N N 2.390 -8.408 -26.970 0.677 1.793 0.696 C19 40Z 21 40Z O1 O2 O 0 1 Y N N 3.327 -7.873 -29.124 2.475 3.539 0.297 O1 40Z 22 40Z C23 C18 C 0 1 Y N N 3.883 -6.824 -29.765 2.902 4.684 0.855 C23 40Z 23 40Z C18 C19 C 0 1 N N N 4.309 -8.588 -23.645 0.383 1.281 -2.381 C18 40Z 24 40Z C2 C20 C 0 1 Y N N 4.930 -9.913 -23.977 1.080 0.247 -1.537 C2 40Z 25 40Z C11 C21 C 0 1 Y N N 2.819 -11.045 -24.492 -0.921 -0.259 -0.305 C11 40Z 26 40Z N N3 N 0 1 Y N N 4.253 -11.041 -24.383 0.440 -0.481 -0.563 N 40Z 27 40Z C3 C22 C 0 1 Y N N 5.155 -12.066 -24.600 1.283 -1.333 0.018 C3 40Z 28 40Z C9 C23 C 0 1 N N N 6.256 -13.708 -27.147 2.015 -4.228 -0.184 C9 40Z 29 40Z O O3 O 0 1 N N N 8.711 -12.184 -24.330 4.738 -1.930 -0.798 O 40Z 30 40Z C1 C24 C 0 1 Y N N 6.272 -10.195 -23.921 2.370 -0.122 -1.588 C1 40Z 31 40Z C C25 C 0 1 N N N 7.415 -9.293 -23.547 3.435 0.422 -2.506 C 40Z 32 40Z H1 H1 H 0 1 N N N 7.136 -14.549 -23.924 4.303 -3.498 1.179 H1 40Z 33 40Z H2 H2 H 0 1 N N N 8.128 -14.353 -25.409 3.604 -2.068 1.980 H2 40Z 34 40Z H3 H3 H 0 1 N N N 4.039 -13.361 -25.850 0.075 -2.815 0.968 H3 40Z 35 40Z H4 H4 H 0 1 N N N 4.461 -14.035 -24.239 1.049 -1.825 2.082 H4 40Z 36 40Z H5 H5 H 0 1 N N N 5.501 -16.062 -24.750 1.029 -4.796 2.281 H5 40Z 37 40Z H6 H6 H 0 1 N N N 4.782 -15.846 -26.381 2.789 -5.061 2.293 H6 40Z 38 40Z H7 H7 H 0 1 N N N 6.527 -16.236 -26.214 2.086 -3.714 3.220 H7 40Z 39 40Z H8 H8 H 0 1 N N N 0.170 -9.326 -25.755 -3.085 2.338 -0.082 H8 40Z 40 40Z H9 H9 H 0 1 N N N 4.369 -7.497 -25.483 -0.703 3.110 -2.036 H9 40Z 41 40Z H10 H10 H 0 1 N N N 2.975 -7.107 -24.418 0.961 3.115 -1.409 H10 40Z 42 40Z H11 H11 H 0 1 N N N 3.385 -5.562 -26.842 0.402 3.806 2.754 H11 40Z 43 40Z H12 H12 H 0 1 N N N 4.399 -4.811 -29.209 2.209 5.805 2.578 H12 40Z 44 40Z H13 H13 H 0 1 N N N 2.649 -12.919 -23.459 -1.449 -2.330 -0.217 H13 40Z 45 40Z H14 H14 H 0 1 N N N -3.222 -11.833 -24.262 -4.900 2.531 0.054 H14 40Z 46 40Z H15 H15 H 0 1 N N N -1.834 -12.127 -23.269 -6.478 1.969 0.178 H15 40Z 47 40Z H16 H16 H 0 1 N N N 1.362 -8.027 -26.884 0.286 1.374 1.623 H16 40Z 48 40Z H17 H17 H 0 1 N N N 2.385 -9.351 -27.537 1.346 1.073 0.226 H17 40Z 49 40Z H18 H18 H 0 1 N N N 4.201 -6.836 -30.797 3.724 5.290 0.503 H18 40Z 50 40Z H19 H19 H 0 1 N N N 5.103 -7.914 -23.291 -0.541 0.861 -2.777 H19 40Z 51 40Z H20 H20 H 0 1 N N N 3.574 -8.743 -22.841 1.033 1.569 -3.208 H20 40Z 52 40Z H21 H21 H 0 1 N N N 6.494 -12.634 -27.129 2.108 -3.579 -1.055 H21 40Z 53 40Z H22 H22 H 0 1 N N N 7.099 -14.263 -27.586 2.802 -4.982 -0.208 H22 40Z 54 40Z H23 H23 H 0 1 N N N 5.353 -13.874 -27.753 1.042 -4.717 -0.198 H23 40Z 55 40Z H24 H24 H 0 1 N N N 7.791 -8.784 -24.447 3.458 -0.165 -3.424 H24 40Z 56 40Z H25 H25 H 0 1 N N N 7.068 -8.544 -22.821 3.212 1.462 -2.744 H25 40Z 57 40Z H26 H26 H 0 1 N N N 8.223 -9.891 -23.099 4.405 0.363 -2.012 H26 40Z 58 # 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 40Z C23 O1 SING Y N 1 40Z C23 C22 DOUB Y N 2 40Z O1 C20 SING Y N 3 40Z C22 C21 SING Y N 4 40Z C20 C21 DOUB Y N 5 40Z C20 C19 SING N N 6 40Z C9 C7 SING N N 7 40Z C19 N1 SING N N 8 40Z O2 C24 DOUB N N 9 40Z C10 C7 SING N N 10 40Z C7 C8 SING N N 11 40Z C7 C6 SING N N 12 40Z N1 C16 SING N N 13 40Z N1 C17 SING N N 14 40Z C15 C16 DOUB Y N 15 40Z C15 C14 SING Y N 16 40Z C16 C11 SING Y N 17 40Z C8 C3 SING N N 18 40Z C24 C14 SING N N 19 40Z C24 N2 SING N N 20 40Z C6 C5 SING N N 21 40Z C17 C18 SING N N 22 40Z C14 C13 DOUB Y N 23 40Z C3 N SING Y N 24 40Z C3 C4 DOUB Y N 25 40Z C11 N SING N N 26 40Z C11 C12 DOUB Y N 27 40Z C5 O DOUB N N 28 40Z C5 C4 SING N N 29 40Z N C2 SING Y N 30 40Z C4 C1 SING Y N 31 40Z C13 C12 SING Y N 32 40Z C13 CL SING N N 33 40Z C2 C1 DOUB Y N 34 40Z C2 C18 SING N N 35 40Z C1 C SING N N 36 40Z C6 H1 SING N N 37 40Z C6 H2 SING N N 38 40Z C8 H3 SING N N 39 40Z C8 H4 SING N N 40 40Z C10 H5 SING N N 41 40Z C10 H6 SING N N 42 40Z C10 H7 SING N N 43 40Z C15 H8 SING N N 44 40Z C17 H9 SING N N 45 40Z C17 H10 SING N N 46 40Z C21 H11 SING N N 47 40Z C22 H12 SING N N 48 40Z C12 H13 SING N N 49 40Z N2 H14 SING N N 50 40Z N2 H15 SING N N 51 40Z C19 H16 SING N N 52 40Z C19 H17 SING N N 53 40Z C23 H18 SING N N 54 40Z C18 H19 SING N N 55 40Z C18 H20 SING N N 56 40Z C9 H21 SING N N 57 40Z C9 H22 SING N N 58 40Z C9 H23 SING N N 59 40Z C H24 SING N N 60 40Z C H25 SING N N 61 40Z C H26 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 40Z SMILES ACDLabs 12.01 "O=C(N)c2cc3N(CCc4c(c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5" 40Z InChI InChI 1.03 "InChI=1S/C25H26ClN3O3/c1-14-18-6-7-28(13-15-5-4-8-32-15)19-9-16(24(27)31)17(26)10-20(19)29(18)21-11-25(2,3)12-22(30)23(14)21/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,27,31)" 40Z InChIKey InChI 1.03 WLYVWBDERITHJM-UHFFFAOYSA-N 40Z SMILES_CANONICAL CACTVS 3.385 "Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15" 40Z SMILES CACTVS 3.385 "Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15" 40Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)Cl" 40Z SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4cc(c(cc4N(CC2)Cc5ccco5)C(=O)N)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 40Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40Z "Create component" 2015-01-08 RCSB 40Z "Initial release" 2015-03-04 RCSB #