data_6XJ # _chem_comp.id 6XJ _chem_comp.name "(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 Br Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-14 _chem_comp.pdbx_modified_date 2017-01-06 _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 717.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XJ _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 5KU9 _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 6XJ C1 C1 C 0 1 N N N -0.544 -3.607 22.495 4.201 -4.733 -0.204 C1 6XJ 1 6XJ C2 C2 C 0 1 N N N -1.376 -3.980 23.700 5.199 -4.140 -1.164 C2 6XJ 2 6XJ C3 C3 C 0 1 N N R -1.895 -5.422 23.609 5.217 -2.618 -1.005 C3 6XJ 3 6XJ C7 C4 C 0 1 Y N N -2.181 -9.917 24.368 5.771 1.696 -2.161 C7 6XJ 4 6XJ C8 C5 C 0 1 Y N N -1.850 -10.487 23.146 6.609 2.177 -1.171 C8 6XJ 5 6XJ C9 C6 C 0 1 Y N N -1.126 -9.756 22.226 7.357 1.296 -0.409 C9 6XJ 6 6XJ C10 C7 C 0 1 Y N N -0.716 -8.465 22.517 7.266 -0.065 -0.638 C10 6XJ 7 6XJ C11 C8 C 0 1 N N N -4.295 -5.218 24.169 3.233 -1.267 -0.587 C11 6XJ 8 6XJ C12 C9 C 0 1 N N N -5.395 -5.511 25.172 1.962 -0.608 -1.057 C12 6XJ 9 6XJ C13 C10 C 0 1 Y N N -5.600 -7.783 26.171 1.766 1.550 0.170 C13 6XJ 10 6XJ C14 C11 C 0 1 Y N N -5.406 -8.487 24.980 1.720 2.409 -0.918 C14 6XJ 11 6XJ C15 C12 C 0 1 Y N N -5.777 -9.822 24.901 2.066 3.737 -0.758 C15 6XJ 12 6XJ C16 C13 C 0 1 Y N N -6.339 -10.451 25.987 2.456 4.207 0.482 C16 6XJ 13 6XJ C19 C14 C 0 1 N N N -6.374 -7.752 28.631 2.240 1.076 2.582 C19 6XJ 14 6XJ C20 C15 C 0 1 N N N -5.051 -7.402 29.344 0.836 0.780 3.116 C20 6XJ 15 6XJ C21 C16 C 0 1 N N S -3.933 -7.034 28.359 -0.116 0.542 1.944 C21 6XJ 16 6XJ C22 C17 C 0 1 N N N -4.452 -5.954 27.356 0.533 -0.328 0.904 C22 6XJ 17 6XJ C24 C18 C 0 1 N N N -0.395 -5.798 29.006 -3.737 -0.661 2.260 C24 6XJ 18 6XJ C27 C19 C 0 1 Y N N 0.014 -8.759 29.298 -7.356 -0.530 1.022 C27 6XJ 19 6XJ C30 C20 C 0 1 Y N N -2.244 -10.369 29.243 -9.497 0.208 -0.563 C30 6XJ 20 6XJ C31 C21 C 0 1 Y N N -1.892 -9.734 30.421 -8.811 -0.963 -0.829 C31 6XJ 21 6XJ C32 C22 C 0 1 Y N N -0.767 -8.923 30.436 -7.740 -1.332 -0.037 C32 6XJ 22 6XJ BR BR1 BR 0 0 N N N -3.826 -11.411 29.183 -10.962 0.713 -1.647 BR 6XJ 23 6XJ C29 C23 C 0 1 Y N N -1.487 -10.229 28.099 -9.113 1.009 0.497 C29 6XJ 24 6XJ C28 C24 C 0 1 Y N N -0.355 -9.432 28.137 -8.042 0.640 1.289 C28 6XJ 25 6XJ C26 C25 C 0 1 N N N 1.167 -7.790 29.290 -6.192 -0.936 1.890 C26 6XJ 26 6XJ C25 C26 C 0 1 N N S 0.858 -6.516 28.488 -4.899 -0.355 1.314 C25 6XJ 27 6XJ N4 N1 N 0 1 N N N 2.024 -5.632 28.396 -4.634 -0.958 0.001 N4 6XJ 28 6XJ C23 C27 C 0 1 N N N -1.629 -6.253 28.260 -2.488 0.015 1.756 C23 6XJ 29 6XJ O3 O1 O 0 1 N N N -1.621 -6.342 27.039 -2.524 0.676 0.740 O3 6XJ 30 6XJ N3 N2 N 0 1 N N N -2.699 -6.583 28.996 -1.330 -0.115 2.434 N3 6XJ 31 6XJ C18 C28 C 0 1 Y N N -6.176 -8.414 27.285 2.166 2.021 1.412 C18 6XJ 32 6XJ C17 C29 C 0 1 Y N N -6.541 -9.755 27.169 2.508 3.351 1.567 C17 6XJ 33 6XJ O2 O2 O 0 1 N N N -4.282 -4.765 27.539 0.271 -1.511 0.856 O2 6XJ 34 6XJ N2 N3 N 0 1 N N N -5.126 -6.433 26.268 1.403 0.204 0.027 N2 6XJ 35 6XJ O1 O3 O 0 1 N N N -4.573 -4.666 23.109 3.634 -1.077 0.541 O1 6XJ 36 6XJ N1 N4 N 0 1 N N N -3.043 -5.558 24.510 3.925 -2.068 -1.422 N1 6XJ 37 6XJ O O4 O 0 1 N N N -0.937 -3.823 21.349 3.642 -4.023 0.605 O 6XJ 38 6XJ N N5 N 0 1 N N N 0.613 -3.015 22.757 3.925 -6.051 -0.247 N 6XJ 39 6XJ C C30 C 0 1 N N N 1.474 -2.486 21.711 2.955 -6.628 0.687 C 6XJ 40 6XJ C4 C31 C 0 1 N N N -0.762 -6.406 23.965 6.328 -2.028 -1.877 C4 6XJ 41 6XJ C5 C32 C 0 1 Y N N -1.081 -7.863 23.719 6.427 -0.545 -1.627 C5 6XJ 42 6XJ CL CL1 CL 0 0 N N N -0.813 -10.409 20.650 8.410 1.898 0.833 CL 6XJ 43 6XJ CL1 CL2 CL 0 0 N N N -2.404 -12.085 22.753 6.723 3.885 -0.885 CL1 6XJ 44 6XJ C6 C33 C 0 1 Y N N -1.801 -8.610 24.645 5.681 0.335 -2.388 C6 6XJ 45 6XJ H1 H1 H 0 1 N N N -0.758 -3.880 24.604 6.190 -4.540 -0.952 H1 6XJ 46 6XJ H2 H2 H 0 1 N N N -2.235 -3.296 23.766 4.916 -4.395 -2.186 H2 6XJ 47 6XJ H3 H3 H 0 1 N N N -2.214 -5.616 22.574 5.401 -2.364 0.039 H3 6XJ 48 6XJ H4 H4 H 0 1 N N N -2.732 -10.488 25.101 5.184 2.382 -2.753 H4 6XJ 49 6XJ H5 H5 H 0 1 N N N -0.110 -7.922 21.807 7.849 -0.753 -0.044 H5 6XJ 50 6XJ H6 H6 H 0 1 N N N -5.684 -4.550 25.623 2.178 0.029 -1.914 H6 6XJ 51 6XJ H7 H7 H 0 1 N N N -6.245 -5.921 24.607 1.241 -1.374 -1.345 H7 6XJ 52 6XJ H8 H8 H 0 1 N N N -4.969 -7.994 24.124 1.415 2.041 -1.887 H8 6XJ 53 6XJ H9 H9 H 0 1 N N N -5.624 -10.369 23.983 2.033 4.409 -1.604 H9 6XJ 54 6XJ H10 H10 H 0 1 N N N -6.624 -11.491 25.919 2.722 5.247 0.605 H10 6XJ 55 6XJ H11 H11 H 0 1 N N N -6.946 -6.824 28.482 2.839 1.527 3.373 H11 6XJ 56 6XJ H12 H12 H 0 1 N N N -6.946 -8.436 29.275 2.709 0.145 2.264 H12 6XJ 57 6XJ H13 H13 H 0 1 N N N -4.728 -8.271 29.936 0.868 -0.110 3.745 H13 6XJ 58 6XJ H14 H14 H 0 1 N N N -5.227 -6.547 30.014 0.485 1.627 3.704 H14 6XJ 59 6XJ H15 H15 H 0 1 N N N -3.706 -7.935 27.771 -0.381 1.500 1.497 H15 6XJ 60 6XJ H16 H16 H 0 1 N N N -0.271 -4.714 28.868 -3.973 -0.290 3.258 H16 6XJ 61 6XJ H17 H17 H 0 1 N N N -0.520 -6.020 30.076 -3.576 -1.738 2.302 H17 6XJ 62 6XJ H18 H18 H 0 1 N N N -2.484 -9.868 31.314 -9.111 -1.589 -1.656 H18 6XJ 63 6XJ H19 H19 H 0 1 N N N -0.493 -8.411 31.347 -7.204 -2.246 -0.245 H19 6XJ 64 6XJ H20 H20 H 0 1 N N N -1.772 -10.733 27.187 -9.649 1.923 0.705 H20 6XJ 65 6XJ H21 H21 H 0 1 N N N 0.252 -9.331 27.250 -7.741 1.265 2.116 H21 6XJ 66 6XJ H22 H22 H 0 1 N N N 2.041 -8.285 28.843 -6.343 -0.556 2.901 H22 6XJ 67 6XJ H23 H23 H 0 1 N N N 1.397 -7.507 30.328 -6.121 -2.023 1.918 H23 6XJ 68 6XJ H24 H24 H 0 1 N N N 0.623 -6.846 27.465 -5.004 0.724 1.203 H24 6XJ 69 6XJ H25 H25 H 0 1 N N N 2.809 -6.149 28.055 -3.820 -0.545 -0.429 H25 6XJ 70 6XJ H26 H26 H 0 1 N N N 1.823 -4.879 27.769 -4.533 -1.959 0.077 H26 6XJ 71 6XJ H28 H28 H 0 1 N N N -2.652 -6.520 29.993 -1.301 -0.644 3.247 H28 6XJ 72 6XJ H29 H29 H 0 1 N N N -6.988 -10.259 28.013 2.812 3.721 2.534 H29 6XJ 73 6XJ H30 H30 H 0 1 N N N -2.885 -5.923 25.427 3.568 -2.279 -2.299 H30 6XJ 74 6XJ H31 H31 H 0 1 N N N 0.905 -2.929 23.710 4.369 -6.619 -0.896 H31 6XJ 75 6XJ H32 H32 H 0 1 N N N 2.373 -2.044 22.164 3.294 -6.463 1.710 H32 6XJ 76 6XJ H33 H33 H 0 1 N N N 1.768 -3.300 21.032 1.985 -6.152 0.544 H33 6XJ 77 6XJ H34 H34 H 0 1 N N N 0.931 -1.714 21.145 2.865 -7.699 0.503 H34 6XJ 78 6XJ H35 H35 H 0 1 N N N 0.120 -6.143 23.363 7.277 -2.503 -1.627 H35 6XJ 79 6XJ H36 H36 H 0 1 N N N -0.527 -6.284 25.033 6.098 -2.205 -2.927 H36 6XJ 80 6XJ H37 H37 H 0 1 N N N -2.069 -8.168 25.593 5.023 -0.041 -3.158 H37 6XJ 81 # 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 6XJ CL C9 SING N N 1 6XJ O C1 DOUB N N 2 6XJ C N SING N N 3 6XJ C9 C10 DOUB Y N 4 6XJ C9 C8 SING Y N 5 6XJ C1 N SING N N 6 6XJ C1 C2 SING N N 7 6XJ C10 C5 SING Y N 8 6XJ CL1 C8 SING N N 9 6XJ O1 C11 DOUB N N 10 6XJ C8 C7 DOUB Y N 11 6XJ C3 C2 SING N N 12 6XJ C3 C4 SING N N 13 6XJ C3 N1 SING N N 14 6XJ C5 C4 SING N N 15 6XJ C5 C6 DOUB Y N 16 6XJ C11 N1 SING N N 17 6XJ C11 C12 SING N N 18 6XJ C7 C6 SING Y N 19 6XJ C15 C14 DOUB Y N 20 6XJ C15 C16 SING Y N 21 6XJ C14 C13 SING Y N 22 6XJ C12 N2 SING N N 23 6XJ C16 C17 DOUB Y N 24 6XJ C13 N2 SING N N 25 6XJ C13 C18 DOUB Y N 26 6XJ N2 C22 SING N N 27 6XJ O3 C23 DOUB N N 28 6XJ C17 C18 SING Y N 29 6XJ C18 C19 SING N N 30 6XJ C22 O2 DOUB N N 31 6XJ C22 C21 SING N N 32 6XJ C29 C28 DOUB Y N 33 6XJ C29 C30 SING Y N 34 6XJ C28 C27 SING Y N 35 6XJ C23 N3 SING N N 36 6XJ C23 C24 SING N N 37 6XJ C21 N3 SING N N 38 6XJ C21 C20 SING N N 39 6XJ N4 C25 SING N N 40 6XJ C25 C24 SING N N 41 6XJ C25 C26 SING N N 42 6XJ C19 C20 SING N N 43 6XJ BR C30 SING N N 44 6XJ C30 C31 DOUB Y N 45 6XJ C26 C27 SING N N 46 6XJ C27 C32 DOUB Y N 47 6XJ C31 C32 SING Y N 48 6XJ C2 H1 SING N N 49 6XJ C2 H2 SING N N 50 6XJ C3 H3 SING N N 51 6XJ C7 H4 SING N N 52 6XJ C10 H5 SING N N 53 6XJ C12 H6 SING N N 54 6XJ C12 H7 SING N N 55 6XJ C14 H8 SING N N 56 6XJ C15 H9 SING N N 57 6XJ C16 H10 SING N N 58 6XJ C19 H11 SING N N 59 6XJ C19 H12 SING N N 60 6XJ C20 H13 SING N N 61 6XJ C20 H14 SING N N 62 6XJ C21 H15 SING N N 63 6XJ C24 H16 SING N N 64 6XJ C24 H17 SING N N 65 6XJ C31 H18 SING N N 66 6XJ C32 H19 SING N N 67 6XJ C29 H20 SING N N 68 6XJ C28 H21 SING N N 69 6XJ C26 H22 SING N N 70 6XJ C26 H23 SING N N 71 6XJ C25 H24 SING N N 72 6XJ N4 H25 SING N N 73 6XJ N4 H26 SING N N 74 6XJ N3 H28 SING N N 75 6XJ C17 H29 SING N N 76 6XJ N1 H30 SING N N 77 6XJ N H31 SING N N 78 6XJ C H32 SING N N 79 6XJ C H33 SING N N 80 6XJ C H34 SING N N 81 6XJ C4 H35 SING N N 82 6XJ C4 H36 SING N N 83 6XJ C6 H37 SING N N 84 # 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 6XJ InChI InChI 1.03 ;InChI=1S/C33H36BrCl2N5O4/c1-38-30(42)18-25(15-21-8-12-26(35)27(36)16-21)39-32(44)19-41-29-5-3-2-4-22(29)9-13-28(33(41)45)40-31(43)17-24(37)14-20-6-10-23(34)11-7-20/h2-8,10-12,16,24-25,28H,9,13-15,17-19,37H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t24-,25+,28-/m0/s1 ; 6XJ InChIKey InChI 1.03 CCMSKSUYUVJSCD-OARDWFSCSA-N 6XJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4" 6XJ SMILES CACTVS 3.385 "CNC(=O)C[CH](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[CH](CCc3ccccc23)NC(=O)C[CH](N)Cc4ccc(Br)cc4" 6XJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4ccc(cc4)Br)N" 6XJ SMILES "OpenEye OEToolkits" 2.0.5 "CNC(=O)CC(Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CCC(C2=O)NC(=O)CC(Cc4ccc(cc4)Br)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 6XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XJ "Create component" 2016-07-14 RCSB 6XJ "Initial release" 2017-01-11 RCSB #