data_XNI # _chem_comp.id XNI _chem_comp.name "(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-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 "C30 H29 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 2008-04-13 _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 501.016 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XNI _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 3CSO _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 XNI C1 C1 C 0 1 N N N 28.462 4.646 31.102 -3.076 -3.263 0.754 C1 XNI 1 XNI C2 C2 C 0 1 N N N 27.514 3.836 31.993 -4.349 -2.659 1.360 C2 XNI 2 XNI C3 C3 C 0 1 N N N 26.215 3.623 31.237 -3.960 -1.355 2.054 C3 XNI 3 XNI C4 C4 C 0 1 N N N 25.585 4.833 30.582 -3.350 -0.395 1.046 C4 XNI 4 XNI C5 C5 C 0 1 N N N 26.361 5.885 30.169 -2.634 -0.861 0.010 C5 XNI 5 XNI C6 C6 C 0 1 N N N 27.807 5.845 30.462 -2.460 -2.254 -0.168 C6 XNI 6 XNI C8 C8 C 0 1 Y N N 23.185 5.475 29.973 -2.629 1.920 1.267 C8 XNI 7 XNI N10 N10 N 0 1 N N N 24.760 6.657 28.600 -2.340 1.374 -1.042 N10 XNI 8 XNI C11 C11 C 0 1 N N S 25.807 7.141 29.494 -1.957 -0.022 -1.048 C11 XNI 9 XNI C12 C12 C 0 1 Y N N 21.908 5.290 30.469 -2.306 2.665 2.387 C12 XNI 10 XNI C15 C15 C 0 1 Y N N 22.411 7.371 28.742 -1.158 3.260 -0.077 C15 XNI 11 XNI C16 C16 C 0 1 Y N N 25.272 8.248 30.411 -0.466 -0.109 -0.846 C16 XNI 12 XNI C17 C17 C 0 1 N N N 25.099 6.230 27.306 -2.997 1.885 -2.102 C17 XNI 13 XNI C19 C19 C 0 1 N N N 24.059 5.664 26.363 -3.402 3.337 -2.109 C19 XNI 14 XNI C21 C21 C 0 1 Y N N 24.737 10.547 30.773 1.698 -0.765 -1.636 C21 XNI 15 XNI C23 C23 C 0 1 Y N N 24.375 8.957 32.505 1.469 0.300 0.504 C23 XNI 16 XNI C24 C24 C 0 1 Y N N 24.853 7.962 31.693 0.102 0.379 0.316 C24 XNI 17 XNI O25 O25 O 0 1 N N N 23.829 11.251 32.828 3.615 -0.350 -0.289 O25 XNI 18 XNI C27 C27 C 0 1 Y N N 25.025 10.943 34.916 5.632 0.004 0.959 C27 XNI 19 XNI C30 C30 C 0 1 Y N N 27.511 10.765 36.124 8.378 -0.317 1.007 C30 XNI 20 XNI C31 C31 C 0 1 Y N N 27.351 11.562 34.997 7.826 0.832 0.474 C31 XNI 21 XNI C32 C32 C 0 1 Y N N 26.111 11.643 34.395 6.453 0.993 0.450 C32 XNI 22 XNI C34 C34 C 0 1 N N N 28.160 2.481 32.337 -5.365 -2.374 0.252 C34 XNI 23 XNI C35 C35 C 0 1 N N N 27.165 4.610 33.277 -4.949 -3.630 2.379 C35 XNI 24 XNI CL36 CL36 CL 0 0 N N N 24.668 12.175 30.253 2.697 -1.486 -2.859 CL36 XNI 25 XNI C20 C20 C 0 1 Y N N 25.218 9.553 29.950 0.330 -0.683 -1.820 C20 XNI 26 XNI C22 C22 C 0 1 Y N N 24.315 10.255 32.044 2.271 -0.270 -0.472 C22 XNI 27 XNI C26 C26 C 0 1 N N N 23.672 11.058 34.233 4.136 0.179 0.933 C26 XNI 28 XNI C29 C29 C 0 1 Y N N 26.437 10.063 36.651 7.556 -1.312 1.505 C29 XNI 29 XNI C28 C28 C 0 1 Y N N 25.188 10.151 36.044 6.184 -1.148 1.486 C28 XNI 30 XNI O33 O33 O 0 1 N N N 28.497 6.796 30.215 -1.787 -2.646 -1.101 O33 XNI 31 XNI O18 O18 O 0 1 N N N 26.249 6.345 26.924 -3.263 1.177 -3.050 O18 XNI 32 XNI C9 C9 C 0 1 Y N N 23.444 6.516 29.112 -2.040 2.199 0.043 C9 XNI 33 XNI C14 C14 C 0 1 Y N N 21.128 7.190 29.234 -0.847 4.015 1.041 C14 XNI 34 XNI C13 C13 C 0 1 Y N N 20.882 6.145 30.106 -1.411 3.716 2.267 C13 XNI 35 XNI N7 N7 N 0 1 N N N 24.213 4.631 30.438 -3.591 0.917 1.296 N7 XNI 36 XNI H1 H1 H 0 1 N N N 29.296 5.002 31.724 -2.373 -3.509 1.550 H1 XNI 37 XNI H1A H1A H 0 1 N N N 28.793 3.982 30.289 -3.329 -4.164 0.194 H1A XNI 38 XNI H3 H3 H 0 1 N N N 26.426 2.899 30.436 -4.847 -0.902 2.496 H3 XNI 39 XNI H3A H3A H 0 1 N N N 25.490 3.300 31.998 -3.234 -1.566 2.839 H3A XNI 40 XNI H11 H11 H 0 1 N N N 26.641 7.651 28.989 -2.195 -0.442 -2.026 H11 XNI 41 XNI H12 H12 H 0 1 N N N 21.709 4.472 31.145 -2.746 2.431 3.344 H12 XNI 42 XNI H15 H15 H 0 1 N N N 22.611 8.186 28.063 -0.716 3.496 -1.034 H15 XNI 43 XNI H19 H19 H 0 1 N N N 23.110 5.527 26.902 -2.514 3.962 -2.024 H19 XNI 44 XNI H19A H19A H 0 0 N N N 23.907 6.360 25.525 -3.919 3.565 -3.041 H19A XNI 45 XNI H19B H19B H 0 0 N N N 24.404 4.694 25.976 -4.067 3.533 -1.267 H19B XNI 46 XNI H23 H23 H 0 1 N N N 24.045 8.724 33.507 1.912 0.682 1.412 H23 XNI 47 XNI H24 H24 H 0 1 N N N 24.902 6.947 32.060 -0.523 0.822 1.077 H24 XNI 48 XNI H30 H30 H 0 1 N N N 28.481 10.691 36.594 9.450 -0.443 1.026 H30 XNI 49 XNI H31 H31 H 0 1 N N N 28.189 12.113 34.596 8.467 1.609 0.085 H31 XNI 50 XNI H32 H32 H 0 1 N N N 25.982 12.254 33.514 6.022 1.891 0.034 H32 XNI 51 XNI H34 H34 H 0 1 N N N 28.314 1.903 31.414 -5.615 -3.303 -0.259 H34 XNI 52 XNI H34A H34A H 0 0 N N N 29.129 2.651 32.829 -6.267 -1.945 0.689 H34A XNI 53 XNI H34B H34B H 0 0 N N N 27.498 1.921 33.014 -4.937 -1.670 -0.461 H34B XNI 54 XNI H35 H35 H 0 1 N N N 27.082 3.907 34.119 -4.226 -3.817 3.172 H35 XNI 55 XNI H35A H35A H 0 0 N N N 27.957 5.344 33.489 -5.853 -3.196 2.805 H35A XNI 56 XNI H35B H35B H 0 0 N N N 26.207 5.133 33.141 -5.196 -4.569 1.884 H35B XNI 57 XNI H20 H20 H 0 1 N N N 25.551 9.790 28.950 -0.117 -1.067 -2.725 H20 XNI 58 XNI H26 H26 H 0 1 N N N 23.129 11.917 34.655 3.893 1.240 1.002 H26 XNI 59 XNI H26A H26A H 0 0 N N N 23.111 10.127 34.401 3.693 -0.351 1.776 H26A XNI 60 XNI H29 H29 H 0 1 N N N 26.570 9.450 37.530 7.988 -2.210 1.922 H29 XNI 61 XNI H28 H28 H 0 1 N N N 24.349 9.605 36.449 5.543 -1.921 1.884 H28 XNI 62 XNI H14 H14 H 0 1 N N N 20.331 7.856 28.940 -0.160 4.844 0.955 H14 XNI 63 XNI H13 H13 H 0 1 N N N 19.889 5.996 30.504 -1.152 4.303 3.136 H13 XNI 64 XNI HN7 HN7 H 0 1 N N N 23.902 3.722 30.715 -4.501 1.174 1.510 HN7 XNI 65 # 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 XNI C1 C2 SING N N 1 XNI C1 C6 SING N N 2 XNI C2 C3 SING N N 3 XNI C2 C34 SING N N 4 XNI C2 C35 SING N N 5 XNI C3 C4 SING N N 6 XNI C4 C5 DOUB N N 7 XNI C4 N7 SING N N 8 XNI C5 C6 SING N N 9 XNI C5 C11 SING N N 10 XNI C6 O33 DOUB N N 11 XNI C8 C12 DOUB Y N 12 XNI C8 C9 SING Y N 13 XNI C8 N7 SING N N 14 XNI N10 C11 SING N N 15 XNI N10 C17 SING N N 16 XNI N10 C9 SING N N 17 XNI C11 C16 SING N N 18 XNI C12 C13 SING Y N 19 XNI C15 C9 DOUB Y N 20 XNI C15 C14 SING Y N 21 XNI C16 C24 DOUB Y N 22 XNI C16 C20 SING Y N 23 XNI C17 C19 SING N N 24 XNI C17 O18 DOUB N N 25 XNI C21 CL36 SING N N 26 XNI C21 C20 DOUB Y N 27 XNI C21 C22 SING Y N 28 XNI C23 C24 SING Y N 29 XNI C23 C22 DOUB Y N 30 XNI O25 C22 SING N N 31 XNI O25 C26 SING N N 32 XNI C27 C32 DOUB Y N 33 XNI C27 C26 SING N N 34 XNI C27 C28 SING Y N 35 XNI C30 C31 DOUB Y N 36 XNI C30 C29 SING Y N 37 XNI C31 C32 SING Y N 38 XNI C29 C28 DOUB Y N 39 XNI C14 C13 DOUB Y N 40 XNI C1 H1 SING N N 41 XNI C1 H1A SING N N 42 XNI C3 H3 SING N N 43 XNI C3 H3A SING N N 44 XNI C11 H11 SING N N 45 XNI C12 H12 SING N N 46 XNI C15 H15 SING N N 47 XNI C19 H19 SING N N 48 XNI C19 H19A SING N N 49 XNI C19 H19B SING N N 50 XNI C23 H23 SING N N 51 XNI C24 H24 SING N N 52 XNI C30 H30 SING N N 53 XNI C31 H31 SING N N 54 XNI C32 H32 SING N N 55 XNI C34 H34 SING N N 56 XNI C34 H34A SING N N 57 XNI C34 H34B SING N N 58 XNI C35 H35 SING N N 59 XNI C35 H35A SING N N 60 XNI C35 H35B SING N N 61 XNI C20 H20 SING N N 62 XNI C26 H26 SING N N 63 XNI C26 H26A SING N N 64 XNI C29 H29 SING N N 65 XNI C28 H28 SING N N 66 XNI C14 H14 SING N N 67 XNI C13 H13 SING N N 68 XNI N7 HN7 SING N N 69 # 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 XNI SMILES ACDLabs 10.04 "Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C" XNI SMILES_CANONICAL CACTVS 3.341 "CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15" XNI SMILES CACTVS 3.341 "CC(=O)N1[CH](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15" XNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C" XNI SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N1c2ccccc2NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C" XNI InChI InChI 1.03 "InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1" XNI InChIKey InChI 1.03 KYABFOTZZRQAMR-LJAQVGFWSA-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 XNI "SYSTEMATIC NAME" ACDLabs 10.04 "(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one" XNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-6-(3-chloro-4-phenylmethoxy-phenyl)-5-ethanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]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 XNI "Create component" 2008-04-13 RCSB XNI "Modify aromatic_flag" 2011-06-04 RCSB XNI "Modify descriptor" 2011-06-04 RCSB #