data_595 # _chem_comp.id 595 _chem_comp.name "N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H46 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-06 _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 650.828 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 595 _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 3M9F _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 595 C C C 0 1 Y N N -13.728 23.869 -2.734 7.700 0.982 -1.544 C 595 1 595 N N N 0 1 N N N -12.978 24.460 -1.781 9.046 0.873 -1.901 N 595 2 595 O O O 0 1 N N N -17.953 21.706 -5.568 3.243 2.419 0.514 O 595 3 595 S S S 0 1 N N N -16.317 21.872 -6.001 3.336 1.319 -0.381 S 595 4 595 C1 C1 C 0 1 Y N N -13.614 24.179 -4.088 6.716 0.463 -2.376 C1 595 5 595 C2 C2 C 0 1 Y N N -14.395 23.567 -5.072 5.386 0.567 -2.018 C2 595 6 595 C3 C3 C 0 1 Y N N -15.367 22.601 -4.785 5.034 1.187 -0.833 C3 595 7 595 C4 C4 C 0 1 Y N N -15.489 22.298 -3.431 6.011 1.705 -0.003 C4 595 8 595 C5 C5 C 0 1 Y N N -14.700 22.903 -2.445 7.343 1.603 -0.355 C5 595 9 595 N6 N6 N 0 1 N N N -15.697 20.324 -6.330 2.957 -0.032 0.499 N6 595 10 595 O7 O7 O 0 1 N N N -16.112 22.784 -7.407 2.591 1.233 -1.588 O7 595 11 595 C8 C8 C 0 1 N N S -16.297 19.191 -5.551 3.205 -0.060 1.943 C8 595 12 595 C9 C9 C 0 1 N N N -16.966 18.100 -6.405 2.026 -0.732 2.650 C9 595 13 595 C10 C10 C 0 1 N N N -14.946 20.128 -7.600 2.375 -1.200 -0.166 C10 595 14 595 C11 C11 C 0 1 N N N -13.444 20.324 -7.443 3.474 -2.227 -0.450 C11 595 15 595 C12 C12 C 0 1 N N N -13.000 21.692 -7.952 2.839 -3.535 -0.925 C12 595 16 595 C13 C13 C 0 1 N N N -13.455 21.934 -9.396 3.940 -4.519 -1.327 C13 595 17 595 C14 C14 C 0 1 N N N -11.472 21.751 -7.905 2.005 -4.138 0.206 C14 595 18 595 C15 C15 C 0 1 N N N -18.226 18.658 -7.093 0.771 0.126 2.478 C15 595 19 595 C16 C16 C 0 1 N N N -18.890 17.710 -8.104 -0.382 -0.493 3.270 C16 595 20 595 C17 C17 C 0 1 N N S -19.491 16.472 -7.436 -1.575 0.465 3.267 C17 595 21 595 N18 N18 N 0 1 N N N -20.691 16.828 -6.686 -2.068 0.626 1.898 N18 595 22 595 C19 C19 C 0 1 N N N -21.203 16.157 -5.641 -2.539 -0.440 1.221 C19 595 23 595 C20 C20 C 0 1 N N S -22.533 16.621 -5.111 -3.030 -0.278 -0.194 C20 595 24 595 N21 N21 N 0 1 N N N -23.580 15.672 -5.483 -3.284 -1.598 -0.777 N21 595 25 595 C22 C22 C 0 1 N N N -24.586 15.771 -6.371 -4.189 -2.421 -0.211 C22 595 26 595 O23 O23 O 0 1 N N N -25.389 14.702 -6.490 -4.424 -3.634 -0.747 O23 595 27 595 C24 C24 C 0 1 N N N -26.562 14.775 -7.337 -5.411 -4.467 -0.085 C24 595 28 595 O25 O25 O 0 1 N N N -24.864 16.728 -7.089 -4.794 -2.069 0.782 O25 595 29 595 C26 C26 C 0 1 N N N -15.473 18.623 -4.378 4.467 -0.835 2.222 C26 595 30 595 O27 O27 O 0 1 N N N -14.088 18.320 -4.619 5.167 -1.198 1.307 O27 595 31 595 O28 O28 O 0 1 N N N -20.633 15.221 -5.102 -2.569 -1.531 1.752 O28 595 32 595 C29 C29 C 0 1 Y N N -23.610 17.730 -2.982 -4.031 1.944 0.262 C29 595 33 595 C30 C30 C 0 1 Y N N -21.134 17.883 -3.357 -4.895 0.572 -1.590 C30 595 34 595 C31 C31 C 0 1 Y N N -20.061 17.257 -2.725 -6.165 0.083 -1.829 C31 595 35 595 C32 C32 C 0 1 Y N N -18.895 17.976 -2.441 -6.691 0.120 -3.107 C32 595 36 595 C33 C33 C 0 1 Y N N -18.742 19.321 -2.769 -5.946 0.646 -4.146 C33 595 37 595 C34 C34 C 0 1 Y N N -19.806 19.963 -3.400 -4.676 1.135 -3.907 C34 595 38 595 C35 C35 C 0 1 Y N N -20.964 19.234 -3.666 -4.150 1.098 -2.629 C35 595 39 595 C36 C36 C 0 1 Y N N -23.722 17.560 -1.599 -4.835 2.542 1.214 C36 595 40 595 C37 C37 C 0 1 Y N N -24.780 18.112 -0.885 -4.563 3.829 1.638 C37 595 41 595 C38 C38 C 0 1 Y N N -25.757 18.863 -1.542 -3.488 4.518 1.110 C38 595 42 595 C39 C39 C 0 1 Y N N -25.655 19.051 -2.917 -2.684 3.920 0.158 C39 595 43 595 C40 C40 C 0 1 Y N N -24.587 18.487 -3.623 -2.955 2.633 -0.266 C40 595 44 595 C41 C41 C 0 1 N N N -19.907 15.496 -8.547 -2.689 -0.105 4.147 C41 595 45 595 C42 C42 C 0 1 N N N -22.408 17.110 -3.667 -4.324 0.538 -0.196 C42 595 46 595 HN HN H 0 1 N N N -13.223 24.089 -0.885 9.733 1.232 -1.317 HN 595 47 595 HNA HNA H 0 1 N N N -12.010 24.283 -1.961 9.294 0.438 -2.732 HNA 595 48 595 H1 H1 H 0 1 N N N -12.892 24.923 -4.389 6.990 -0.021 -3.302 H1 595 49 595 H2 H2 H 0 1 N N N -14.242 23.853 -6.102 4.620 0.164 -2.664 H2 595 50 595 H4 H4 H 0 1 N N N -16.223 21.566 -3.129 5.733 2.189 0.921 H4 595 51 595 H5 H5 H 0 1 N N N -14.848 22.612 -1.416 8.106 2.003 0.296 H5 595 52 595 H8 H8 H 0 1 N N N -17.115 19.718 -5.038 3.316 0.960 2.312 H8 595 53 595 H9 H9 H 0 1 N N N -16.257 17.756 -7.173 1.856 -1.717 2.214 H9 595 54 595 H9A H9A H 0 1 N N N -17.250 17.257 -5.758 2.252 -0.838 3.711 H9A 595 55 595 H10 H10 H 0 1 N N N -15.125 19.101 -7.951 1.619 -1.647 0.479 H10 595 56 595 H10A H10A H 0 0 N N N -15.314 20.859 -8.335 1.915 -0.892 -1.105 H10A 595 57 595 H11 H11 H 0 1 N N N -13.186 20.242 -6.377 4.138 -1.843 -1.224 H11 595 58 595 H11A H11A H 0 0 N N N -12.923 19.546 -8.020 4.044 -2.409 0.461 H11A 595 59 595 H12 H12 H 0 1 N N N -13.454 22.465 -7.314 2.198 -3.337 -1.784 H12 595 60 595 H13 H13 H 0 1 N N N -13.117 22.927 -9.726 4.581 -4.717 -0.469 H13 595 61 595 H13A H13A H 0 0 N N N -13.022 21.163 -10.051 3.488 -5.451 -1.666 H13A 595 62 595 H13B H13B H 0 0 N N N -14.553 21.885 -9.448 4.534 -4.089 -2.134 H13B 595 63 595 H14 H14 H 0 1 N N N -11.131 22.732 -8.269 1.553 -5.070 -0.132 H14 595 64 595 H14A H14A H 0 0 N N N -11.131 21.606 -6.869 2.646 -4.336 1.065 H14A 595 65 595 H14B H14B H 0 0 N N N -11.055 20.958 -8.543 1.221 -3.437 0.493 H14B 595 66 595 H15 H15 H 0 1 N N N -18.964 18.879 -6.308 0.967 1.133 2.847 H15 595 67 595 H15A H15A H 0 0 N N N -17.934 19.571 -7.633 0.504 0.171 1.423 H15A 595 68 595 H16 H16 H 0 1 N N N -19.696 18.256 -8.617 -0.673 -1.437 2.810 H16 595 69 595 H16A H16A H 0 0 N N N -18.128 17.382 -8.827 -0.062 -0.672 4.297 H16A 595 70 595 H17 H17 H 0 1 N N N -18.751 16.030 -6.753 -1.263 1.434 3.658 H17 595 71 595 HN18 HN18 H 0 0 N N N -21.179 17.650 -6.978 -2.056 1.500 1.477 HN18 595 72 595 H20 H20 H 0 1 N N N -22.892 17.540 -5.597 -2.273 0.239 -0.784 H20 595 73 595 HN21 HN21 H 0 0 N N N -23.542 14.800 -4.994 -2.802 -1.880 -1.570 HN21 595 74 595 H24 H24 H 0 1 N N N -27.094 13.813 -7.311 -5.503 -5.415 -0.617 H24 595 75 595 H24A H24A H 0 0 N N N -27.228 15.572 -6.973 -5.098 -4.656 0.942 H24A 595 76 595 H24B H24B H 0 0 N N N -26.255 14.996 -8.370 -6.375 -3.957 -0.083 H24B 595 77 595 H26 H26 H 0 1 N N N -15.920 18.458 -3.409 4.745 -1.065 3.239 H26 595 78 595 H31 H31 H 0 1 N N N -20.130 16.214 -2.454 -6.747 -0.328 -1.017 H31 595 79 595 H32 H32 H 0 1 N N N -18.080 17.467 -1.947 -7.684 -0.262 -3.293 H32 595 80 595 H33 H33 H 0 1 N N N -17.828 19.850 -2.542 -6.357 0.674 -5.144 H33 595 81 595 H34 H34 H 0 1 N N N -19.735 21.004 -3.677 -4.094 1.545 -4.719 H34 595 82 595 H35 H35 H 0 1 N N N -21.785 19.749 -4.143 -3.157 1.480 -2.443 H35 595 83 595 H36 H36 H 0 1 N N N -22.971 16.988 -1.074 -5.675 2.004 1.627 H36 595 84 595 H37 H37 H 0 1 N N N -24.846 17.959 0.182 -5.191 4.297 2.382 H37 595 85 595 H38 H38 H 0 1 N N N -26.580 19.292 -0.990 -3.276 5.524 1.441 H38 595 86 595 H39 H39 H 0 1 N N N -26.400 19.632 -3.439 -1.844 4.459 -0.255 H39 595 87 595 H40 H40 H 0 1 N N N -24.519 18.642 -4.690 -2.328 2.166 -1.011 H40 595 88 595 H41 H41 H 0 1 N N N -20.344 14.592 -8.097 -2.322 -0.225 5.167 H41 595 89 595 H41A H41A H 0 0 N N N -20.651 15.978 -9.199 -3.539 0.577 4.145 H41A 595 90 595 H41B H41B H 0 0 N N N -19.024 15.219 -9.141 -3.000 -1.074 3.757 H41B 595 91 595 H42 H42 H 0 1 N N N -22.346 16.121 -3.189 -5.044 0.078 0.481 H42 595 92 # 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 595 C1 C DOUB Y N 1 595 C C5 SING Y N 2 595 C N SING N N 3 595 N HN SING N N 4 595 N HNA SING N N 5 595 S O DOUB N N 6 595 O7 S DOUB N N 7 595 N6 S SING N N 8 595 S C3 SING N N 9 595 C2 C1 SING Y N 10 595 C1 H1 SING N N 11 595 C2 C3 DOUB Y N 12 595 C2 H2 SING N N 13 595 C3 C4 SING Y N 14 595 C4 C5 DOUB Y N 15 595 C4 H4 SING N N 16 595 C5 H5 SING N N 17 595 C10 N6 SING N N 18 595 N6 C8 SING N N 19 595 C9 C8 SING N N 20 595 C8 C26 SING N N 21 595 C8 H8 SING N N 22 595 C15 C9 SING N N 23 595 C9 H9 SING N N 24 595 C9 H9A SING N N 25 595 C10 C11 SING N N 26 595 C10 H10 SING N N 27 595 C10 H10A SING N N 28 595 C12 C11 SING N N 29 595 C11 H11 SING N N 30 595 C11 H11A SING N N 31 595 C13 C12 SING N N 32 595 C12 C14 SING N N 33 595 C12 H12 SING N N 34 595 C13 H13 SING N N 35 595 C13 H13A SING N N 36 595 C13 H13B SING N N 37 595 C14 H14 SING N N 38 595 C14 H14A SING N N 39 595 C14 H14B SING N N 40 595 C16 C15 SING N N 41 595 C15 H15 SING N N 42 595 C15 H15A SING N N 43 595 C16 C17 SING N N 44 595 C16 H16 SING N N 45 595 C16 H16A SING N N 46 595 C41 C17 SING N N 47 595 C17 N18 SING N N 48 595 C17 H17 SING N N 49 595 N18 C19 SING N N 50 595 N18 HN18 SING N N 51 595 C19 C20 SING N N 52 595 C19 O28 DOUB N N 53 595 N21 C20 SING N N 54 595 C20 C42 SING N N 55 595 C20 H20 SING N N 56 595 C22 N21 SING N N 57 595 N21 HN21 SING N N 58 595 O25 C22 DOUB N N 59 595 O23 C22 SING N N 60 595 C24 O23 SING N N 61 595 C24 H24 SING N N 62 595 C24 H24A SING N N 63 595 C24 H24B SING N N 64 595 O27 C26 DOUB N N 65 595 C26 H26 SING N N 66 595 C42 C29 SING N N 67 595 C40 C29 DOUB Y N 68 595 C29 C36 SING Y N 69 595 C42 C30 SING N N 70 595 C35 C30 DOUB Y N 71 595 C30 C31 SING Y N 72 595 C31 C32 DOUB Y N 73 595 C31 H31 SING N N 74 595 C33 C32 SING Y N 75 595 C32 H32 SING N N 76 595 C34 C33 DOUB Y N 77 595 C33 H33 SING N N 78 595 C35 C34 SING Y N 79 595 C34 H34 SING N N 80 595 C35 H35 SING N N 81 595 C36 C37 DOUB Y N 82 595 C36 H36 SING N N 83 595 C38 C37 SING Y N 84 595 C37 H37 SING N N 85 595 C39 C38 DOUB Y N 86 595 C38 H38 SING N N 87 595 C40 C39 SING Y N 88 595 C39 H39 SING N N 89 595 C40 H40 SING N N 90 595 C41 H41 SING N N 91 595 C41 H41A SING N N 92 595 C41 H41B SING N N 93 595 C42 H42 SING N N 94 # 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 595 SMILES ACDLabs 12.01 "O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3" 595 SMILES_CANONICAL CACTVS 3.370 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3" 595 SMILES CACTVS 3.370 "COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)N[CH](C)CCC[CH](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3" 595 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](CCC[C@@H](C=O)[N@@](CCC(C)C)S(=O)(=O)c1ccc(cc1)N)NC(=O)[C@H](C(c2ccccc2)c3ccccc3)NC(=O)OC" 595 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCN(C(CCCC(C)NC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)C=O)S(=O)(=O)c3ccc(cc3)N" 595 InChI InChI 1.03 ;InChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1 ; 595 InChIKey InChI 1.03 JSZGHYRPBNJGPM-ZMAXYJRFSA-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 595 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" 595 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl N-[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-7-oxo-heptan-2-yl]amino]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 595 "Create component" 2010-04-06 RCSB 595 "Modify aromatic_flag" 2011-06-04 RCSB 595 "Modify descriptor" 2011-06-04 RCSB #