data_1T5 # _chem_comp.id 1T5 _chem_comp.name ;3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H37 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-29 _chem_comp.pdbx_modified_date 2014-02-07 _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 603.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1T5 _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 4NA7 _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 1T5 C1 C1 C 0 1 Y N N 4.204 30.512 21.205 4.732 -1.586 4.034 C1 1T5 1 1T5 C2 C2 C 0 1 Y N N 2.940 29.997 21.357 4.258 -2.790 3.547 C2 1T5 2 1T5 C3 C3 C 0 1 Y N N 5.268 29.658 21.017 4.492 -0.416 3.337 C3 1T5 3 1T5 C4 C4 C 0 1 Y N N 0.113 27.477 28.382 -5.270 -0.043 -1.563 C4 1T5 4 1T5 C5 C5 C 0 1 Y N N -1.064 27.928 28.949 -6.505 -0.650 -1.502 C5 1T5 5 1T5 C6 C6 C 0 1 Y N N 0.328 24.415 19.447 5.124 -0.468 -2.831 C6 1T5 6 1T5 C7 C7 C 0 1 Y N N 2.738 28.624 21.355 3.551 -2.825 2.360 C7 1T5 7 1T5 C8 C8 C 0 1 Y N N 5.075 28.282 21.025 3.780 -0.451 2.153 C8 1T5 8 1T5 C9 C9 C 0 1 Y N N 0.517 24.112 20.784 3.807 -0.066 -2.827 C9 1T5 9 1T5 C10 C10 C 0 1 Y N N 1.574 25.683 25.613 -1.821 -0.441 -0.754 C10 1T5 10 1T5 C11 C11 C 0 1 Y N N 2.416 25.500 27.861 -2.882 1.723 -0.637 C11 1T5 11 1T5 C12 C12 C 0 1 Y N N -2.307 26.241 27.782 -5.849 -1.824 0.509 C12 1T5 12 1T5 C13 C13 C 0 1 Y N N 2.144 25.985 19.527 4.751 -1.668 -0.768 C13 1T5 13 1T5 C14 C14 C 0 1 Y N N 3.632 24.553 26.016 -0.489 1.549 -0.780 C14 1T5 14 1T5 C15 C15 C 0 1 Y N N 0.105 26.404 27.498 -4.306 -0.321 -0.596 C15 1T5 15 1T5 C16 C16 C 0 1 Y N N 1.405 25.898 26.980 -2.979 0.333 -0.664 C16 1T5 16 1T5 C17 C17 C 0 1 Y N N -2.269 27.270 28.717 -6.803 -1.543 -0.468 C17 1T5 17 1T5 C18 C18 C 0 1 Y N N 1.115 25.375 18.811 5.606 -1.273 -1.798 C18 1T5 18 1T5 C19 C19 C 0 1 Y N N -1.133 25.817 27.170 -4.595 -1.223 0.445 C19 1T5 19 1T5 C20 C20 C 0 1 Y N N 3.810 27.741 21.233 3.317 -1.656 1.660 C20 1T5 20 1T5 C21 C21 C 0 1 Y N N 2.677 25.005 25.111 -0.585 0.170 -0.812 C21 1T5 21 1T5 C22 C22 C 0 1 Y N N 2.382 25.657 20.860 3.433 -1.256 -0.762 C22 1T5 22 1T5 C23 C23 C 0 1 Y N N 1.557 24.711 21.498 2.958 -0.456 -1.794 C23 1T5 23 1T5 C24 C24 C 0 1 Y N N 3.541 24.844 27.373 -1.636 2.329 -0.701 C24 1T5 24 1T5 C25 C25 C 0 1 N N N 1.032 25.661 17.319 7.019 -1.707 -1.794 C25 1T5 25 1T5 C26 C26 C 0 1 N N N -3.457 27.664 29.551 -8.135 -2.179 -0.403 C26 1T5 26 1T5 C27 C27 C 0 1 N N N -1.289 24.771 26.130 -3.578 -1.520 1.472 C27 1T5 27 1T5 C28 C28 C 0 1 N N N 5.159 25.250 29.241 -0.502 4.318 -0.056 C28 1T5 28 1T5 C29 C29 C 0 1 N N N 3.389 26.240 23.089 1.319 -0.787 0.472 C29 1T5 29 1T5 C30 C30 C 0 1 N N S 2.925 24.879 23.617 0.664 -0.668 -0.910 C30 1T5 30 1T5 C31 C31 C 0 1 N N R 3.612 26.246 21.551 2.540 -1.694 0.369 C31 1T5 31 1T5 C32 C32 C 0 1 N N N 4.843 25.414 21.135 2.059 -3.123 0.109 C32 1T5 32 1T5 C33 C33 C 0 1 N N N 7.535 24.287 30.735 0.935 7.758 0.808 C33 1T5 33 1T5 C34 C34 C 0 1 N N N 7.260 26.704 31.411 0.735 5.727 2.250 C34 1T5 34 1T5 C35 C35 C 0 1 N N N 6.504 25.939 29.147 -0.449 5.820 0.051 C35 1T5 35 1T5 C36 C36 C 0 1 N N N 7.504 25.729 30.275 0.816 6.233 0.808 C36 1T5 36 1T5 N37 N37 N 0 1 N N N 0.537 24.747 16.506 7.468 -2.459 -0.829 N37 1T5 37 1T5 N38 N38 N 0 1 N N N 1.773 24.350 22.835 1.630 -0.028 -1.812 N38 1T5 38 1T5 N39 N39 N 0 1 N N N 1.682 26.789 16.787 7.863 -1.316 -2.812 N39 1T5 39 1T5 N40 N40 N 0 1 N N N -4.576 26.931 29.462 -9.058 -1.907 -1.347 N40 1T5 40 1T5 N41 N41 N 0 1 N N N 4.771 24.708 28.065 -1.535 3.724 -0.687 N41 1T5 41 1T5 O42 O42 O 0 1 N N N -3.416 28.701 30.188 -8.398 -2.947 0.502 O42 1T5 42 1T5 O43 O43 O 0 1 N N N -1.556 25.088 25.010 -2.533 -0.901 1.489 O43 1T5 43 1T5 O44 O44 O 0 1 N N N 4.486 25.272 30.266 0.383 3.644 0.426 O44 1T5 44 1T5 O45 O45 O 0 1 N N N -1.147 23.527 26.495 -3.809 -2.479 2.391 O45 1T5 45 1T5 H46 H46 H 0 1 N N N 4.363 31.580 21.233 5.284 -1.559 4.962 H46 1T5 46 1T5 H47 H47 H 0 1 N N N 2.099 30.664 21.479 4.441 -3.703 4.094 H47 1T5 47 1T5 H48 H48 H 0 1 N N N 6.258 30.060 20.862 4.862 0.524 3.718 H48 1T5 48 1T5 H49 H49 H 0 1 N N N 1.046 27.962 28.628 -5.047 0.645 -2.365 H49 1T5 49 1T5 H50 H50 H 0 1 N N N -1.049 28.804 29.581 -7.247 -0.434 -2.257 H50 1T5 50 1T5 H51 H51 H 0 1 N N N -0.440 23.901 18.888 5.780 -0.164 -3.633 H51 1T5 51 1T5 H52 H52 H 0 1 N N N 1.735 28.234 21.449 3.182 -3.766 1.979 H52 1T5 52 1T5 H53 H53 H 0 1 N N N 5.917 27.624 20.868 3.593 0.463 1.609 H53 1T5 53 1T5 H54 H54 H 0 1 N N N -0.141 23.411 21.276 3.431 0.553 -3.628 H54 1T5 54 1T5 H55 H55 H 0 1 N N N 0.827 26.054 24.926 -1.892 -1.518 -0.775 H55 1T5 55 1T5 H56 H56 H 0 1 N N N 2.323 25.702 28.918 -3.775 2.327 -0.568 H56 1T5 56 1T5 H57 H57 H 0 1 N N N -3.247 25.772 27.532 -6.080 -2.514 1.307 H57 1T5 57 1T5 H58 H58 H 0 1 N N N 2.766 26.723 19.041 5.125 -2.287 0.034 H58 1T5 58 1T5 H59 H59 H 0 1 N N N 4.462 23.963 25.657 0.481 2.022 -0.829 H59 1T5 59 1T5 H60 H60 H 0 1 N N N 4.336 26.504 23.582 1.628 0.200 0.816 H60 1T5 60 1T5 H61 H61 H 0 1 N N N 2.625 26.992 23.336 0.607 -1.214 1.178 H61 1T5 61 1T5 H62 H62 H 0 1 N N N 3.764 24.180 23.485 0.414 -1.660 -1.287 H62 1T5 62 1T5 H64 H64 H 0 1 N N N 5.742 25.820 21.621 1.419 -3.445 0.930 H64 1T5 63 1T5 H63 H63 H 0 1 N N N 4.700 24.368 21.444 1.497 -3.153 -0.824 H63 1T5 64 1T5 H65 H65 H 0 1 N N N 4.964 25.460 20.043 2.919 -3.788 0.037 H65 1T5 65 1T5 H68 H68 H 0 1 N N N 8.267 24.177 31.548 0.062 8.191 1.297 H68 1T5 66 1T5 H67 H67 H 0 1 N N N 6.538 23.996 31.098 1.836 8.052 1.348 H67 1T5 67 1T5 H66 H66 H 0 1 N N N 7.822 23.640 29.893 0.992 8.119 -0.219 H66 1T5 68 1T5 H70 H70 H 0 1 N N N 7.996 26.529 32.210 1.636 6.021 2.789 H70 1T5 69 1T5 H69 H69 H 0 1 N N N 7.362 27.734 31.038 -0.138 6.159 2.738 H69 1T5 70 1T5 H71 H71 H 0 1 N N N 6.245 26.557 31.809 0.650 4.640 2.249 H71 1T5 71 1T5 H73 H73 H 0 1 N N N 6.983 25.593 28.219 -0.432 6.256 -0.948 H73 1T5 72 1T5 H72 H72 H 0 1 N N N 6.312 27.020 29.079 -1.327 6.178 0.589 H72 1T5 73 1T5 H74 H74 H 0 1 N N N 8.499 25.957 29.866 1.689 5.800 0.319 H74 1T5 74 1T5 H75 H75 H 0 1 N N N 0.257 23.922 16.996 6.875 -2.734 -0.112 H75 1T5 75 1T5 H76 H76 H 0 1 N N N 0.949 24.617 23.334 1.350 0.682 -2.411 H76 1T5 76 1T5 H78 H78 H 0 1 N N N 2.196 27.400 17.389 7.529 -0.756 -3.530 H78 1T5 77 1T5 H79 H79 H 0 1 N N N -5.409 27.232 29.927 -8.848 -1.294 -2.068 H79 1T5 78 1T5 H80 H80 H 0 1 N N N -4.578 26.084 28.931 -9.932 -2.325 -1.304 H80 1T5 79 1T5 H81 H81 H 0 1 N N N 5.451 24.126 27.618 -2.207 4.264 -1.130 H81 1T5 80 1T5 H82 H82 H 0 1 N N N -1.288 22.959 25.747 -3.113 -2.638 3.043 H82 1T5 81 1T5 H77 H77 H 0 1 N N N 1.630 26.980 15.807 8.790 -1.600 -2.810 H77 1T5 82 # 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 1T5 N37 C25 DOUB N N 1 1T5 N39 C25 SING N N 2 1T5 C25 C18 SING N N 3 1T5 C18 C6 DOUB Y N 4 1T5 C18 C13 SING Y N 5 1T5 C6 C9 SING Y N 6 1T5 C13 C22 DOUB Y N 7 1T5 C9 C23 DOUB Y N 8 1T5 C22 C23 SING Y N 9 1T5 C22 C31 SING N N 10 1T5 C3 C8 DOUB Y N 11 1T5 C3 C1 SING Y N 12 1T5 C8 C20 SING Y N 13 1T5 C32 C31 SING N N 14 1T5 C1 C2 DOUB Y N 15 1T5 C20 C7 DOUB Y N 16 1T5 C20 C31 SING N N 17 1T5 C7 C2 SING Y N 18 1T5 C23 N38 SING N N 19 1T5 C31 C29 SING N N 20 1T5 N38 C30 SING N N 21 1T5 C29 C30 SING N N 22 1T5 C30 C21 SING N N 23 1T5 O43 C27 DOUB N N 24 1T5 C21 C10 DOUB Y N 25 1T5 C21 C14 SING Y N 26 1T5 C10 C16 SING Y N 27 1T5 C14 C24 DOUB Y N 28 1T5 C27 O45 SING N N 29 1T5 C27 C19 SING N N 30 1T5 C16 C15 SING N N 31 1T5 C16 C11 DOUB Y N 32 1T5 C19 C15 DOUB Y N 33 1T5 C19 C12 SING Y N 34 1T5 C24 C11 SING Y N 35 1T5 C24 N41 SING N N 36 1T5 C15 C4 SING Y N 37 1T5 C12 C17 DOUB Y N 38 1T5 N41 C28 SING N N 39 1T5 C4 C5 DOUB Y N 40 1T5 C17 C5 SING Y N 41 1T5 C17 C26 SING N N 42 1T5 C35 C28 SING N N 43 1T5 C35 C36 SING N N 44 1T5 C28 O44 DOUB N N 45 1T5 N40 C26 SING N N 46 1T5 C26 O42 DOUB N N 47 1T5 C36 C33 SING N N 48 1T5 C36 C34 SING N N 49 1T5 C1 H46 SING N N 50 1T5 C2 H47 SING N N 51 1T5 C3 H48 SING N N 52 1T5 C4 H49 SING N N 53 1T5 C5 H50 SING N N 54 1T5 C6 H51 SING N N 55 1T5 C7 H52 SING N N 56 1T5 C8 H53 SING N N 57 1T5 C9 H54 SING N N 58 1T5 C10 H55 SING N N 59 1T5 C11 H56 SING N N 60 1T5 C12 H57 SING N N 61 1T5 C13 H58 SING N N 62 1T5 C14 H59 SING N N 63 1T5 C29 H60 SING N N 64 1T5 C29 H61 SING N N 65 1T5 C30 H62 SING N N 66 1T5 C32 H64 SING N N 67 1T5 C32 H63 SING N N 68 1T5 C32 H65 SING N N 69 1T5 C33 H68 SING N N 70 1T5 C33 H67 SING N N 71 1T5 C33 H66 SING N N 72 1T5 C34 H70 SING N N 73 1T5 C34 H69 SING N N 74 1T5 C34 H71 SING N N 75 1T5 C35 H73 SING N N 76 1T5 C35 H72 SING N N 77 1T5 C36 H74 SING N N 78 1T5 N37 H75 SING N N 79 1T5 N38 H76 SING N N 80 1T5 N39 H78 SING N N 81 1T5 N40 H79 SING N N 82 1T5 N40 H80 SING N N 83 1T5 N41 H81 SING N N 84 1T5 O45 H82 SING N N 85 1T5 N39 H77 SING N N 86 # 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 1T5 SMILES ACDLabs 12.01 "O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C" 1T5 InChI InChI 1.03 "InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1" 1T5 InChIKey InChI 1.03 PDUMJXCNOKHQKH-SVXHESJVSA-N 1T5 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N" 1T5 SMILES CACTVS 3.385 "CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[CH]3C[C](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N" 1T5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cc(cc(c3)NC(=O)CC(C)C)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N" 1T5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(=O)Nc1cc(cc(c1)C2CC(c3cc(ccc3N2)C(=N)N)(C)c4ccccc4)c5ccc(cc5C(=O)O)C(=O)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 1T5 "SYSTEMATIC NAME" ACDLabs 12.01 ;3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid ; 1T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]-5-(3-methylbutanoylamino)phenyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1T5 "Create component" 2013-10-29 RCSB 1T5 "Modify atom id" 2013-11-04 RCSB 1T5 "Initial release" 2014-02-12 RCSB #