data_UA1 # _chem_comp.id UA1 _chem_comp.name "N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-23 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 536.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UA1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2I4G _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 UA1 O50 O50 O 0 1 N N N 4.583 33.389 23.734 -1.278 5.444 0.594 O50 UA1 1 UA1 C49 C49 C 0 1 N N N 4.216 34.399 24.329 -1.894 4.479 1.034 C49 UA1 2 UA1 O51 O51 O 0 1 N N N 2.945 35.009 23.977 -2.955 3.885 0.410 O51 UA1 3 UA1 C52 C52 C 0 1 N N N 1.888 34.327 23.289 -3.345 4.461 -0.842 C52 UA1 4 UA1 C55 C55 C 0 1 N N N 0.742 35.325 23.218 -2.163 4.374 -1.806 C55 UA1 5 UA1 C54 C54 C 0 1 N N N 2.363 33.940 21.883 -4.530 3.656 -1.370 C54 UA1 6 UA1 C53 C53 C 0 1 N N N 1.418 33.111 24.095 -3.748 5.916 -0.604 C53 UA1 7 UA1 N32 N32 N 0 1 N N N 4.920 34.985 25.299 -1.626 3.828 2.222 N32 UA1 8 UA1 C31 C31 C 0 1 N N S 6.200 34.464 25.744 -0.566 4.205 3.122 C31 UA1 9 UA1 C34 C34 C 0 1 N N N 6.900 35.667 26.369 -0.882 3.836 4.576 C34 UA1 10 UA1 C37 C37 C 0 1 Y N N 7.642 36.537 25.373 -1.819 4.818 5.237 C37 UA1 11 UA1 C39 C39 C 0 1 Y N N 7.032 37.672 24.849 -1.294 5.913 5.906 C39 UA1 12 UA1 C42 C42 C 0 1 Y N N 7.714 38.478 23.938 -2.160 6.820 6.517 C42 UA1 13 UA1 C38 C38 C 0 1 Y N N 9.020 38.161 23.558 -3.539 6.621 6.451 C38 UA1 14 UA1 O47 O47 O 0 1 N N N 9.682 38.931 22.688 -4.383 7.506 7.048 O47 UA1 15 UA1 C41 C41 C 0 1 Y N N 9.637 37.030 24.087 -4.052 5.515 5.774 C41 UA1 16 UA1 C40 C40 C 0 1 Y N N 8.948 36.225 24.995 -3.187 4.608 5.163 C40 UA1 17 UA1 C28 C28 C 0 1 N N N 5.877 33.486 26.836 0.697 3.489 2.657 C28 UA1 18 UA1 O30 O30 O 0 1 N N N 4.799 33.499 27.410 0.685 2.361 2.168 O30 UA1 19 UA1 N19 N19 N 0 1 N N N 6.809 32.596 27.132 1.832 4.278 2.806 N19 UA1 20 UA1 C11 C11 C 0 1 N N S 6.597 31.590 28.161 3.149 3.860 2.399 C11 UA1 21 UA1 C20 C20 C 0 1 N N N 7.945 31.264 28.752 3.756 3.083 3.562 C20 UA1 22 UA1 N22 N22 N 0 1 N N N 8.010 31.000 30.061 4.519 2.009 3.127 N22 UA1 23 UA1 C23 C23 C 0 1 N N N 9.178 30.654 30.873 5.167 1.080 4.025 C23 UA1 24 UA1 O21 O21 O 0 1 N N N 8.928 31.246 28.033 3.544 3.367 4.739 O21 UA1 25 UA1 C66 C66 C 0 1 N N N 5.981 30.356 27.460 4.044 5.048 2.026 C66 UA1 26 UA1 C7 C7 C 0 1 Y N N 6.440 29.960 26.059 3.478 5.874 0.898 C7 UA1 27 UA1 C4 C4 C 0 1 Y N N 5.748 30.403 24.926 3.808 5.554 -0.410 C4 UA1 28 UA1 C2 C2 C 0 1 Y N N 6.152 30.049 23.628 3.285 6.318 -1.454 C2 UA1 29 UA1 C3 C3 C 0 1 Y N N 7.556 29.134 25.858 2.638 6.937 1.189 C3 UA1 30 UA1 C6 C6 C 0 1 Y N N 7.936 28.791 24.561 2.115 7.701 0.145 C6 UA1 31 UA1 C5 C5 C 0 1 Y N N 7.271 29.232 23.427 2.438 7.391 -1.176 C5 UA1 32 UA1 N9 N9 N 0 1 N N N 7.688 28.864 22.182 1.902 8.173 -2.244 N9 UA1 33 UA1 S14 S14 S 0 1 N N N 7.268 27.457 21.474 0.232 7.921 -2.630 S14 UA1 34 UA1 O15 O15 O 0 1 N N N 7.854 26.310 22.219 0.209 6.498 -3.427 O15 UA1 35 UA1 O16 O16 O 0 1 N N N 7.775 27.495 20.095 -0.512 7.748 -1.396 O16 UA1 36 UA1 O17 O17 O 0 1 N N N 5.787 27.502 21.596 -0.166 8.947 -3.577 O17 UA1 37 UA1 H551 1H55 H 0 0 N N N 0.401 35.566 24.236 -1.843 3.334 -1.937 H551 UA1 38 UA1 H552 2H55 H 0 0 N N N 1.086 36.243 22.720 -2.413 4.787 -2.789 H552 UA1 39 UA1 H553 3H55 H 0 0 N N N -0.090 34.887 22.647 -1.296 4.917 -1.413 H553 UA1 40 UA1 H541 1H54 H 0 0 N N N 1.494 33.847 21.215 -5.364 3.676 -0.658 H541 UA1 41 UA1 H542 2H54 H 0 0 N N N 3.040 34.717 21.498 -4.259 2.601 -1.498 H542 UA1 42 UA1 H543 3H54 H 0 0 N N N 2.895 32.978 21.928 -4.885 4.042 -2.331 H543 UA1 43 UA1 H531 1H53 H 0 0 N N N 1.305 32.247 23.424 -2.911 6.491 -0.190 H531 UA1 44 UA1 H532 2H53 H 0 0 N N N 2.161 32.877 24.872 -4.076 6.400 -1.529 H532 UA1 45 UA1 H533 3H53 H 0 0 N N N 0.451 33.336 24.568 -4.560 5.981 0.130 H533 UA1 46 UA1 HN32 HN32 H 0 0 N N N 4.555 35.809 25.733 -2.211 3.036 2.476 HN32 UA1 47 UA1 H31 H31 H 0 1 N N N 6.806 33.993 24.956 -0.428 5.286 3.007 H31 UA1 48 UA1 H341 1H34 H 0 0 N N N 7.630 35.292 27.102 0.045 3.760 5.160 H341 UA1 49 UA1 H342 2H34 H 0 0 N N N 6.117 36.294 26.821 -1.338 2.838 4.629 H342 UA1 50 UA1 H39 H39 H 0 1 N N N 6.027 37.930 25.149 -0.221 6.076 5.963 H39 UA1 51 UA1 H42 H42 H 0 1 N N N 7.230 39.351 23.525 -1.754 7.679 7.043 H42 UA1 52 UA1 HO47 HO47 H 0 0 N N N 9.839 39.784 23.075 -4.114 8.416 6.848 HO47 UA1 53 UA1 H41 H41 H 0 1 N N N 10.646 36.777 23.795 -5.126 5.354 5.719 H41 UA1 54 UA1 H40 H40 H 0 1 N N N 9.431 35.352 25.409 -3.596 3.749 4.637 H40 UA1 55 UA1 HN19 HN19 H 0 0 N N N 7.678 32.615 26.638 1.726 5.199 3.225 HN19 UA1 56 UA1 H11 H11 H 0 1 N N N 5.926 31.927 28.965 3.013 3.183 1.547 H11 UA1 57 UA1 HN22 HN22 H 0 0 N N N 7.141 31.045 30.553 4.629 1.868 2.127 HN22 UA1 58 UA1 H231 1H23 H 0 0 N N N 10.063 30.567 30.225 4.425 0.606 4.674 H231 UA1 59 UA1 H232 2H23 H 0 0 N N N 9.349 31.440 31.623 5.897 1.603 4.649 H232 UA1 60 UA1 H233 3H23 H 0 0 N N N 9.000 29.695 31.381 5.684 0.303 3.457 H233 UA1 61 UA1 H661 1H66 H 0 0 N N N 4.903 30.558 27.381 5.050 4.697 1.759 H661 UA1 62 UA1 H662 2H66 H 0 0 N N N 6.309 29.513 28.086 4.190 5.705 2.894 H662 UA1 63 UA1 H4 H4 H 0 1 N N N 4.881 31.034 25.053 4.467 4.720 -0.636 H4 UA1 64 UA1 H2 H2 H 0 1 N N N 5.594 30.411 22.777 3.543 6.068 -2.479 H2 UA1 65 UA1 H3 H3 H 0 1 N N N 8.118 28.766 26.704 2.381 7.186 2.215 H3 UA1 66 UA1 H6 H6 H 0 1 N N N 8.794 28.148 24.433 1.456 8.535 0.372 H6 UA1 67 UA1 HN9 HN9 H 0 1 N N N 8.686 28.838 22.239 2.517 8.220 -3.074 HN9 UA1 68 UA1 HO15 HO15 H 0 0 N N N 7.979 25.578 21.627 0.776 6.457 -4.233 HO15 UA1 69 # 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 UA1 O50 C49 DOUB N N 1 UA1 C49 O51 SING N N 2 UA1 C49 N32 SING N N 3 UA1 O51 C52 SING N N 4 UA1 C52 C54 SING N N 5 UA1 C52 C55 SING N N 6 UA1 C52 C53 SING N N 7 UA1 C55 H551 SING N N 8 UA1 C55 H552 SING N N 9 UA1 C55 H553 SING N N 10 UA1 C54 H541 SING N N 11 UA1 C54 H542 SING N N 12 UA1 C54 H543 SING N N 13 UA1 C53 H531 SING N N 14 UA1 C53 H532 SING N N 15 UA1 C53 H533 SING N N 16 UA1 N32 C31 SING N N 17 UA1 N32 HN32 SING N N 18 UA1 C31 C34 SING N N 19 UA1 C31 C28 SING N N 20 UA1 C31 H31 SING N N 21 UA1 C34 C37 SING N N 22 UA1 C34 H341 SING N N 23 UA1 C34 H342 SING N N 24 UA1 C37 C39 DOUB Y N 25 UA1 C37 C40 SING Y N 26 UA1 C39 C42 SING Y N 27 UA1 C39 H39 SING N N 28 UA1 C42 C38 DOUB Y N 29 UA1 C42 H42 SING N N 30 UA1 C38 O47 SING N N 31 UA1 C38 C41 SING Y N 32 UA1 O47 HO47 SING N N 33 UA1 C41 C40 DOUB Y N 34 UA1 C41 H41 SING N N 35 UA1 C40 H40 SING N N 36 UA1 C28 N19 SING N N 37 UA1 C28 O30 DOUB N N 38 UA1 N19 C11 SING N N 39 UA1 N19 HN19 SING N N 40 UA1 C11 C66 SING N N 41 UA1 C11 C20 SING N N 42 UA1 C11 H11 SING N N 43 UA1 C20 O21 DOUB N N 44 UA1 C20 N22 SING N N 45 UA1 N22 C23 SING N N 46 UA1 N22 HN22 SING N N 47 UA1 C23 H231 SING N N 48 UA1 C23 H232 SING N N 49 UA1 C23 H233 SING N N 50 UA1 C66 C7 SING N N 51 UA1 C66 H661 SING N N 52 UA1 C66 H662 SING N N 53 UA1 C7 C4 DOUB Y N 54 UA1 C7 C3 SING Y N 55 UA1 C4 C2 SING Y N 56 UA1 C4 H4 SING N N 57 UA1 C2 C5 DOUB Y N 58 UA1 C2 H2 SING N N 59 UA1 C3 C6 DOUB Y N 60 UA1 C3 H3 SING N N 61 UA1 C6 C5 SING Y N 62 UA1 C6 H6 SING N N 63 UA1 C5 N9 SING N N 64 UA1 N9 S14 SING N N 65 UA1 N9 HN9 SING N N 66 UA1 S14 O16 DOUB N N 67 UA1 S14 O17 DOUB N N 68 UA1 S14 O15 SING N N 69 UA1 O15 HO15 SING N N 70 # 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 UA1 SMILES ACDLabs 10.04 "O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(O)cc2" UA1 SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C" UA1 SMILES CACTVS 3.341 "CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C" UA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC" UA1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC" UA1 InChI InChI 1.03 "InChI=1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1" UA1 InChIKey InChI 1.03 WHAYYJWTZOFXQG-PMACEKPBSA-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 UA1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide" UA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylamino-3-oxo-propyl]phenyl]sulfamic 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 UA1 "Create component" 2006-08-23 RCSB UA1 "Modify descriptor" 2011-06-04 RCSB #