data_NSZ # _chem_comp.id NSZ _chem_comp.name "N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H49 N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-22 _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 735.937 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSZ _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 3H8C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NSZ C1 C1 C 0 1 N N N -6.951 -5.549 -42.628 5.561 -0.389 1.852 C1 NSZ 1 NSZ C2 C2 C 0 1 N N N -6.017 -4.656 -42.420 4.491 -0.132 0.822 C2 NSZ 2 NSZ O3 O3 O 0 1 N N N -6.205 -3.624 -43.036 4.707 0.626 -0.100 O3 NSZ 3 NSZ C4 C4 C 0 1 Y N N -6.485 -9.841 -44.013 9.053 1.878 0.878 C4 NSZ 4 NSZ C5 C5 C 0 1 Y N N -7.646 -9.409 -43.082 8.068 2.428 1.696 C5 NSZ 5 NSZ C6 C6 C 0 1 Y N N -7.797 -8.008 -42.640 6.943 1.691 2.008 C6 NSZ 6 NSZ C7 C7 C 0 1 Y N N -6.762 -6.977 -43.111 6.792 0.410 1.509 C7 NSZ 7 NSZ C8 C8 C 0 1 Y N N -5.617 -7.359 -44.013 7.766 -0.141 0.696 C8 NSZ 8 NSZ C9 C9 C 0 1 Y N N -5.485 -8.764 -44.446 8.895 0.586 0.379 C9 NSZ 9 NSZ C10 C10 C 0 1 Y N N -6.216 -14.227 -45.269 12.516 4.140 -0.107 C10 NSZ 10 NSZ C11 C11 C 0 1 Y N N -7.408 -12.278 -43.939 11.246 2.117 -0.284 C11 NSZ 11 NSZ C12 C12 C 0 1 Y N N -6.334 -11.272 -44.457 10.261 2.667 0.534 C12 NSZ 12 NSZ C13 C13 C 0 1 Y N N -7.324 -13.706 -44.344 12.368 2.856 -0.600 C13 NSZ 13 NSZ C14 C14 C 0 1 Y N N -5.210 -11.764 -45.392 10.420 3.957 1.037 C14 NSZ 14 NSZ C15 C15 C 0 1 Y N N -5.174 -13.235 -45.774 11.544 4.688 0.710 C15 NSZ 15 NSZ N16 N16 N 0 1 N N N -4.950 -4.731 -41.615 3.295 -0.744 0.925 N16 NSZ 16 NSZ C17 C17 C 0 1 N N R -4.080 -3.688 -41.456 2.255 -0.494 -0.076 C17 NSZ 17 NSZ C18 C18 C 0 1 N N N -4.297 -2.479 -40.628 0.900 -0.751 0.531 C18 NSZ 18 NSZ O19 O19 O 0 1 N N N -3.740 -1.479 -41.165 0.812 -1.109 1.687 O19 NSZ 19 NSZ C20 C20 C 0 1 N N N -2.972 -3.735 -42.350 2.464 -1.426 -1.271 C20 NSZ 20 NSZ C22 C22 C 0 1 N N N -1.021 -5.025 -44.167 4.156 -2.295 -3.380 C22 NSZ 21 NSZ N29 N29 N 0 1 N N N -4.996 -2.276 -39.438 -0.213 -0.585 -0.209 N29 NSZ 22 NSZ C30 C30 C 0 1 N N R -5.125 -1.034 -38.799 -1.530 -0.835 0.381 C30 NSZ 23 NSZ C31 C31 C 0 1 N N N -5.964 0.138 -39.420 -1.861 -2.325 0.277 C31 NSZ 24 NSZ C32 C32 C 0 1 N N N -5.561 0.670 -40.914 -0.876 -3.127 1.130 C32 NSZ 25 NSZ C33 C33 C 0 1 N N N -4.837 2.021 -40.943 -1.206 -4.617 1.026 C33 NSZ 26 NSZ N34 N34 N 0 1 N N N -4.375 2.694 -42.133 -0.263 -5.385 1.843 N34 NSZ 27 NSZ C35 C35 C 0 1 N N N -4.094 2.144 -43.424 -0.364 -6.755 1.906 C35 NSZ 28 NSZ N36 N36 N 0 1 N N N -4.230 0.827 -43.809 0.521 -7.475 2.672 N36 NSZ 29 NSZ N37 N37 N 0 1 N N N -3.652 2.932 -44.443 -1.299 -7.370 1.238 N37 NSZ 30 NSZ C38 C38 C 0 1 N N N -4.366 -0.850 -37.510 -2.572 -0.037 -0.359 C38 NSZ 31 NSZ O39 O39 O 0 1 N N N -5.080 -0.309 -36.526 -2.247 0.672 -1.288 O39 NSZ 32 NSZ N40 N40 N 0 1 N N N -3.022 -1.199 -37.504 -3.866 -0.110 0.012 N40 NSZ 33 NSZ C41 C41 C 0 1 N N S -2.400 -0.894 -36.297 -4.879 0.666 -0.707 C41 NSZ 34 NSZ C42 C42 C 0 1 N N N -2.208 0.675 -36.472 -6.057 0.917 0.199 C42 NSZ 35 NSZ O43 O43 O 0 1 N N N -1.794 1.132 -37.586 -6.051 0.488 1.334 O43 NSZ 36 NSZ C44 C44 C 0 1 N N N -1.127 -1.438 -35.918 -5.340 -0.114 -1.939 C44 NSZ 37 NSZ C45 C45 C 0 1 Y N N -0.329 -0.940 -34.973 -4.190 -0.258 -2.902 C45 NSZ 38 NSZ C46 C46 C 0 1 Y N N -0.592 -1.358 -33.566 -3.346 -1.349 -2.813 C46 NSZ 39 NSZ C47 C47 C 0 1 Y N N 0.864 0.066 -35.206 -3.983 0.698 -3.879 C47 NSZ 40 NSZ C48 C48 C 0 1 Y N N 0.199 -0.840 -32.541 -2.291 -1.481 -3.697 C48 NSZ 41 NSZ C49 C49 C 0 1 Y N N 1.586 0.535 -34.229 -2.928 0.567 -4.762 C49 NSZ 42 NSZ C50 C50 C 0 1 Y N N 1.304 0.120 -32.857 -2.080 -0.521 -4.669 C50 NSZ 43 NSZ C52 C52 C 0 1 Y N N -4.876 3.615 -35.281 -10.498 2.920 0.784 C52 NSZ 44 NSZ C53 C53 C 0 1 Y N N -5.037 3.911 -33.786 -10.531 4.050 1.580 C53 NSZ 45 NSZ C54 C54 C 0 1 Y N N -6.381 3.902 -33.168 -11.614 4.282 2.407 C54 NSZ 46 NSZ C55 C55 C 0 1 Y N N -7.586 3.605 -34.001 -12.664 3.385 2.438 C55 NSZ 47 NSZ C56 C56 C 0 1 Y N N -7.430 3.310 -35.460 -12.632 2.255 1.643 C56 NSZ 48 NSZ C57 C57 C 0 1 Y N N -6.082 3.314 -36.096 -11.549 2.022 0.816 C57 NSZ 49 NSZ C58 C58 C 0 1 N N N -3.508 3.631 -35.915 -9.320 2.670 -0.122 C58 NSZ 50 NSZ C59 C59 C 0 1 N N N -2.511 2.949 -35.345 -8.262 1.859 0.629 C59 NSZ 51 NSZ N60 N60 N 0 1 N N N -2.598 1.508 -35.278 -7.117 1.616 -0.252 N60 NSZ 52 NSZ SG2 SG2 S 0 1 N N N -2.081 -5.134 -42.801 4.095 -1.116 -2.002 SG2 NSZ 53 NSZ H11 H11 H 0 1 N N N -7.590 -5.091 -43.397 5.197 -0.091 2.836 H11 NSZ 54 NSZ H21 H21 H 0 1 N N N -7.433 -5.662 -41.646 5.808 -1.451 1.862 H21 NSZ 55 NSZ H5 H5 H 0 1 N N N -8.360 -10.148 -42.749 8.185 3.428 2.086 H5 NSZ 56 NSZ H6 H6 H 0 1 N N N -8.617 -7.716 -42.000 6.179 2.116 2.642 H6 NSZ 57 NSZ H8 H8 H 0 1 N N N -4.904 -6.616 -44.338 7.643 -1.142 0.310 H8 NSZ 58 NSZ H9 H9 H 0 1 N N N -4.660 -9.041 -45.086 9.656 0.155 -0.256 H9 NSZ 59 NSZ H10 H10 H 0 1 N N N -6.175 -15.268 -45.554 13.396 4.714 -0.357 H10 NSZ 60 NSZ H11A H11A H 0 0 N N N -8.205 -11.940 -43.293 11.132 1.115 -0.669 H11A NSZ 61 NSZ H13 H13 H 0 1 N N N -8.066 -14.399 -43.976 13.132 2.431 -1.234 H13 NSZ 62 NSZ H14 H14 H 0 1 N N N -4.465 -11.078 -45.767 9.664 4.385 1.678 H14 NSZ 63 NSZ H15 H15 H 0 1 N N N -4.386 -13.588 -46.423 11.664 5.691 1.092 H15 NSZ 64 NSZ HN16 HN16 H 0 0 N N N -4.783 -5.579 -41.112 3.122 -1.350 1.663 HN16 NSZ 65 NSZ H17 H17 H 0 1 N N N -4.051 -3.809 -40.363 2.313 0.543 -0.409 H17 NSZ 66 NSZ H120 H120 H 0 0 N N N -2.223 -3.078 -41.884 2.406 -2.462 -0.938 H120 NSZ 67 NSZ H220 H220 H 0 0 N N N -3.377 -3.356 -43.300 1.691 -1.240 -2.016 H220 NSZ 68 NSZ H122 H122 H 0 0 N N N -0.527 -5.995 -44.327 5.108 -2.197 -3.900 H122 NSZ 69 NSZ H222 H222 H 0 0 N N N -1.603 -4.758 -45.062 4.055 -3.309 -2.994 H222 NSZ 70 NSZ H322 H322 H 0 0 N N N -0.261 -4.252 -43.980 3.340 -2.087 -4.072 H322 NSZ 71 NSZ HN29 HN29 H 0 0 N N N -5.434 -3.068 -39.013 -0.142 -0.299 -1.134 HN29 NSZ 72 NSZ H30 H30 H 0 1 N N N -6.184 -0.746 -38.869 -1.521 -0.538 1.429 H30 NSZ 73 NSZ H131 H131 H 0 0 N N N -5.858 0.996 -38.740 -2.875 -2.498 0.635 H131 NSZ 74 NSZ H231 H231 H 0 0 N N N -7.004 -0.216 -39.481 -1.783 -2.643 -0.763 H231 NSZ 75 NSZ H132 H132 H 0 0 N N N -6.490 0.775 -41.494 0.139 -2.954 0.772 H132 NSZ 76 NSZ H232 H232 H 0 0 N N N -4.893 -0.078 -41.367 -0.953 -2.809 2.170 H232 NSZ 77 NSZ H133 H133 H 0 0 N N N -3.927 1.858 -40.347 -2.221 -4.790 1.384 H133 NSZ 78 NSZ H233 H233 H 0 0 N N N -5.549 2.725 -40.487 -1.128 -4.935 -0.014 H233 NSZ 79 NSZ HN34 HN34 H 0 0 N N N -4.232 3.680 -42.043 0.433 -4.927 2.339 HN34 NSZ 80 NSZ H136 H136 H 0 0 N N N -4.556 0.146 -43.154 1.217 -7.017 3.169 H136 NSZ 81 NSZ H236 H236 H 0 0 N N N -4.003 0.553 -44.744 0.449 -8.441 2.716 H236 NSZ 82 NSZ H137 H137 H 0 0 N N N -3.562 3.888 -44.165 -1.924 -6.862 0.697 H137 NSZ 83 NSZ HN40 HN40 H 0 0 N N N -2.554 -1.622 -38.280 -4.126 -0.677 0.755 HN40 NSZ 84 NSZ H41 H41 H 0 1 N N N -3.025 -1.327 -35.502 -4.452 1.620 -1.020 H41 NSZ 85 NSZ H144 H144 H 0 0 N N N -1.354 -2.459 -35.578 -5.685 -1.103 -1.635 H144 NSZ 86 NSZ H244 H244 H 0 0 N N N -0.525 -1.397 -36.838 -6.156 0.421 -2.425 H244 NSZ 87 NSZ H46 H46 H 0 1 N N N -1.387 -2.055 -33.343 -3.510 -2.098 -2.053 H46 NSZ 88 NSZ H47 H47 H 0 1 N N N 1.091 0.378 -36.215 -4.645 1.548 -3.952 H47 NSZ 89 NSZ H48 H48 H 0 1 N N N 0.014 -1.132 -31.518 -1.631 -2.333 -3.627 H48 NSZ 90 NSZ H49 H49 H 0 1 N N N 2.389 1.228 -34.432 -2.766 1.314 -5.525 H49 NSZ 91 NSZ H50 H50 H 0 1 N N N 1.906 0.515 -32.052 -1.256 -0.624 -5.360 H50 NSZ 92 NSZ H53 H53 H 0 1 N N N -4.168 4.127 -33.183 -9.709 4.751 1.556 H53 NSZ 93 NSZ H54 H54 H 0 1 N N N -6.492 4.110 -32.114 -11.639 5.165 3.029 H54 NSZ 94 NSZ H55 H55 H 0 1 N N N -8.568 3.603 -33.551 -13.510 3.566 3.085 H55 NSZ 95 NSZ H56 H56 H 0 1 N N N -8.303 3.092 -36.058 -13.453 1.553 1.667 H56 NSZ 96 NSZ H57 H57 H 0 1 N N N -5.982 3.098 -37.149 -11.524 1.140 0.194 H57 NSZ 97 NSZ H58 H58 H 0 1 N N N -3.190 4.684 -35.934 -9.649 2.114 -1.000 H58 NSZ 98 NSZ H59 H59 H 0 1 N N N -1.605 3.179 -35.925 -7.934 2.415 1.507 H59 NSZ 99 NSZ HN60 HN60 H 0 0 N N N -2.917 1.064 -34.440 -7.122 1.958 -1.159 HN60 NSZ 100 NSZ H58A H58A H 0 0 N N N -3.631 3.211 -36.924 -8.894 3.623 -0.434 H58A NSZ 101 NSZ H59A H59A H 0 0 N N N -2.444 3.305 -34.306 -8.689 0.906 0.942 H59A NSZ 102 # 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 NSZ C15 C14 DOUB Y N 1 NSZ C15 C10 SING Y N 2 NSZ C14 C12 SING Y N 3 NSZ C10 C13 DOUB Y N 4 NSZ C12 C4 SING Y N 5 NSZ C12 C11 DOUB Y N 6 NSZ C9 C4 DOUB Y N 7 NSZ C9 C8 SING Y N 8 NSZ N37 C35 DOUB N N 9 NSZ C13 C11 SING Y N 10 NSZ C22 SG2 SING N N 11 NSZ C4 C5 SING Y N 12 NSZ C8 C7 DOUB Y N 13 NSZ N36 C35 SING N N 14 NSZ C35 N34 SING N N 15 NSZ C7 C6 SING Y N 16 NSZ C7 C1 SING N N 17 NSZ C5 C6 DOUB Y N 18 NSZ O3 C2 DOUB N N 19 NSZ SG2 C20 SING N N 20 NSZ C1 C2 SING N N 21 NSZ C2 N16 SING N N 22 NSZ C20 C17 SING N N 23 NSZ N34 C33 SING N N 24 NSZ N16 C17 SING N N 25 NSZ C17 C18 SING N N 26 NSZ O19 C18 DOUB N N 27 NSZ C33 C32 SING N N 28 NSZ C32 C31 SING N N 29 NSZ C18 N29 SING N N 30 NSZ N29 C30 SING N N 31 NSZ C31 C30 SING N N 32 NSZ C30 C38 SING N N 33 NSZ O43 C42 DOUB N N 34 NSZ C38 N40 SING N N 35 NSZ C38 O39 DOUB N N 36 NSZ N40 C41 SING N N 37 NSZ C42 C41 SING N N 38 NSZ C42 N60 SING N N 39 NSZ C41 C44 SING N N 40 NSZ C57 C56 DOUB Y N 41 NSZ C57 C52 SING Y N 42 NSZ C44 C45 SING N N 43 NSZ C58 C59 SING N N 44 NSZ C58 C52 SING N N 45 NSZ C56 C55 SING Y N 46 NSZ C59 N60 SING N N 47 NSZ C52 C53 DOUB Y N 48 NSZ C47 C45 DOUB Y N 49 NSZ C47 C49 SING Y N 50 NSZ C45 C46 SING Y N 51 NSZ C49 C50 DOUB Y N 52 NSZ C55 C54 DOUB Y N 53 NSZ C53 C54 SING Y N 54 NSZ C46 C48 DOUB Y N 55 NSZ C50 C48 SING Y N 56 NSZ C1 H11 SING N N 57 NSZ C1 H21 SING N N 58 NSZ C5 H5 SING N N 59 NSZ C6 H6 SING N N 60 NSZ C8 H8 SING N N 61 NSZ C9 H9 SING N N 62 NSZ C10 H10 SING N N 63 NSZ C11 H11A SING N N 64 NSZ C13 H13 SING N N 65 NSZ C14 H14 SING N N 66 NSZ C15 H15 SING N N 67 NSZ N16 HN16 SING N N 68 NSZ C17 H17 SING N N 69 NSZ C20 H120 SING N N 70 NSZ C20 H220 SING N N 71 NSZ C22 H122 SING N N 72 NSZ C22 H222 SING N N 73 NSZ C22 H322 SING N N 74 NSZ N29 HN29 SING N N 75 NSZ C30 H30 SING N N 76 NSZ C31 H131 SING N N 77 NSZ C31 H231 SING N N 78 NSZ C32 H132 SING N N 79 NSZ C32 H232 SING N N 80 NSZ C33 H133 SING N N 81 NSZ C33 H233 SING N N 82 NSZ N34 HN34 SING N N 83 NSZ N36 H136 SING N N 84 NSZ N36 H236 SING N N 85 NSZ N37 H137 SING N N 86 NSZ N40 HN40 SING N N 87 NSZ C41 H41 SING N N 88 NSZ C44 H144 SING N N 89 NSZ C44 H244 SING N N 90 NSZ C46 H46 SING N N 91 NSZ C47 H47 SING N N 92 NSZ C48 H48 SING N N 93 NSZ C49 H49 SING N N 94 NSZ C50 H50 SING N N 95 NSZ C53 H53 SING N N 96 NSZ C54 H54 SING N N 97 NSZ C55 H55 SING N N 98 NSZ C56 H56 SING N N 99 NSZ C57 H57 SING N N 100 NSZ C58 H58 SING N N 101 NSZ C59 H59 SING N N 102 NSZ N60 HN60 SING N N 103 NSZ C58 H58A SING N N 104 NSZ C59 H59A SING N N 105 # 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 NSZ SMILES ACDLabs 11.02 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N)CSC)Cc4ccc(c3ccccc3)cc4" NSZ SMILES_CANONICAL CACTVS 3.352 "CSC[C@H](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4ccccc4" NSZ SMILES CACTVS 3.352 "CSC[CH](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4ccccc4" NSZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/N)\NCCCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)c4ccccc4" NSZ SMILES "OpenEye OEToolkits" 1.7.0 "CSCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4" NSZ InChI InChI 1.03 ;InChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1 ; NSZ InChIKey InChI 1.03 UYRQVAFRIYOHSH-SBPNQFBHSA-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 NSZ "SYSTEMATIC NAME" ACDLabs 11.02 "N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide" NSZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-carbamimidamido-2-[[3-methylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-N-[(2S)-1-oxo-1-(phenethylamino)-3-phenyl-propan-2-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NSZ "Create component" 2009-07-22 PDBJ NSZ "Modify aromatic_flag" 2011-06-04 RCSB NSZ "Modify descriptor" 2011-06-04 RCSB #