data_A00 # _chem_comp.id A00 _chem_comp.name "N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H44 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 2007-08-10 _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 624.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A00 _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 2QMP _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 A00 C3 C3 C 0 1 N N N -15.324 18.562 -4.566 -4.734 1.833 1.903 C3 A00 1 A00 C1 C1 C 0 1 N N N -15.363 20.967 -3.804 -2.362 1.246 1.383 C1 A00 2 A00 C2 C2 C 0 1 N N N -15.495 22.424 -4.242 -1.436 0.137 0.880 C2 A00 3 A00 C10 C10 C 0 1 Y N N -18.437 19.106 -7.061 -6.133 -1.313 -0.244 C10 A00 4 A00 C4 C4 C 0 1 N N N -18.052 19.196 -3.954 -4.236 1.777 -1.024 C4 A00 5 A00 C5 C5 C 0 1 N N N -18.207 19.929 -2.620 -5.614 2.431 -0.903 C5 A00 6 A00 C6 C6 C 0 1 N N N -18.863 21.302 -2.719 -5.636 3.728 -1.714 C6 A00 7 A00 C7 C7 C 0 1 N N N -19.014 19.028 -1.695 -6.681 1.475 -1.441 C7 A00 8 A00 C12 C12 C 0 1 Y N N -17.872 17.131 -8.354 -8.446 -1.601 -0.792 C12 A00 9 A00 C11 C11 C 0 1 Y N N -17.485 18.279 -7.657 -7.159 -1.278 -1.172 C11 A00 10 A00 O26 O26 O 0 1 N N N -8.773 27.167 -7.965 5.261 -2.367 -1.168 O26 A00 11 A00 C24 C24 C 0 1 N N N -9.636 26.716 -7.226 5.755 -2.677 -0.102 C24 A00 12 A00 O25 O25 O 0 1 N N N -10.632 27.627 -6.691 6.452 -3.823 0.009 O25 A00 13 A00 C27 C27 C 0 1 N N N -10.236 28.460 -5.606 6.672 -4.581 -1.210 C27 A00 14 A00 N22 N22 N 0 1 N N N -9.683 25.434 -6.871 5.604 -1.873 0.970 N22 A00 15 A00 C21 C21 C 0 1 N N S -10.881 24.620 -6.974 4.767 -0.675 0.875 C21 A00 16 A00 C28 C28 C 0 1 N N N -10.655 23.414 -7.902 5.241 0.187 -0.298 C28 A00 17 A00 C30 C30 C 0 1 Y N N -10.094 23.752 -9.247 4.474 1.484 -0.311 C30 A00 18 A00 C40 C40 C 0 1 Y N N -9.112 22.915 -9.782 3.773 1.860 -1.441 C40 A00 19 A00 C39 C39 C 0 1 Y N N -8.563 23.184 -11.036 3.069 3.050 -1.453 C39 A00 20 A00 C38 C38 C 0 1 Y N N -8.997 24.292 -11.766 3.067 3.863 -0.335 C38 A00 21 A00 C37 C37 C 0 1 Y N N -9.984 25.124 -11.243 3.768 3.486 0.795 C37 A00 22 A00 C36 C36 C 0 1 Y N N -10.533 24.854 -9.988 4.466 2.294 0.809 C36 A00 23 A00 C29 C29 C 0 1 Y N N -11.887 22.591 -8.076 6.713 0.475 -0.147 C29 A00 24 A00 C35 C35 C 0 1 Y N N -11.863 21.264 -7.652 7.546 0.412 -1.248 C35 A00 25 A00 C34 C34 C 0 1 Y N N -12.990 20.451 -7.795 8.896 0.677 -1.109 C34 A00 26 A00 C33 C33 C 0 1 Y N N -14.148 20.968 -8.379 9.412 1.004 0.131 C33 A00 27 A00 C32 C32 C 0 1 Y N N -14.180 22.296 -8.810 8.579 1.066 1.232 C32 A00 28 A00 C31 C31 C 0 1 Y N N -13.052 23.104 -8.658 7.228 0.808 1.092 C31 A00 29 A00 C20 C20 C 0 1 N N N -11.255 24.158 -5.594 3.333 -1.080 0.653 C20 A00 30 A00 O23 O23 O 0 1 N N N -10.434 23.571 -4.905 3.074 -2.184 0.225 O23 A00 31 A00 N19 N19 N 0 1 N N N -12.484 24.475 -5.188 2.338 -0.214 0.930 N19 A00 32 A00 C18 C18 C 0 1 N N N -13.293 23.655 -4.311 0.943 -0.608 0.715 C18 A00 33 A00 C17 C17 C 0 1 N N N -14.327 22.875 -5.113 0.021 0.548 1.105 C17 A00 34 A00 C C C 0 1 N N S -15.807 19.975 -4.887 -3.817 0.784 1.273 C A00 35 A00 O O O 0 1 N N N -13.901 18.465 -4.689 -4.464 3.112 1.325 O A00 36 A00 N N N 0 1 N N N -17.281 19.906 -4.994 -4.169 0.612 -0.138 N A00 37 A00 S S S 0 1 N N N -17.994 20.422 -6.250 -4.492 -0.900 -0.733 S A00 38 A00 O8 O8 O 0 1 N N N -17.122 21.231 -7.055 -3.630 -1.795 -0.043 O8 A00 39 A00 O9 O9 O 0 1 N N N -19.125 21.220 -5.904 -4.513 -0.778 -2.149 O9 A00 40 A00 C15 C15 C 0 1 Y N N -19.781 18.752 -7.160 -6.394 -1.667 1.067 C15 A00 41 A00 C14 C14 C 0 1 Y N N -20.173 17.605 -7.852 -7.680 -1.992 1.453 C14 A00 42 A00 C13 C13 C 0 1 Y N N -19.218 16.791 -8.449 -8.711 -1.963 0.523 C13 A00 43 A00 N16 N16 N 0 1 N N N -19.607 15.676 -9.118 -10.013 -2.291 0.910 N16 A00 44 A00 H31A 1H3 H 0 0 N N N -15.611 18.312 -3.534 -5.774 1.564 1.719 H31A A00 45 A00 H32A 2H3 H 0 0 N N N -15.786 17.863 -5.278 -4.555 1.875 2.978 H32A A00 46 A00 H11A 1H1 H 0 0 N N N -15.993 20.814 -2.915 -2.130 1.469 2.424 H11A A00 47 A00 H12A 2H1 H 0 0 N N N -14.299 20.778 -3.597 -2.219 2.141 0.779 H12A A00 48 A00 H21A 1H2 H 0 0 N N N -15.526 23.058 -3.343 -1.642 -0.784 1.425 H21A A00 49 A00 H22 2H2 H 0 1 N N N -16.416 22.516 -4.837 -1.607 -0.024 -0.185 H22 A00 50 A00 H41 1H4 H 0 1 N N N -19.062 19.024 -4.354 -4.073 1.460 -2.054 H41 A00 51 A00 H42 2H4 H 0 1 N N N -17.485 18.280 -3.731 -3.467 2.494 -0.739 H42 A00 52 A00 H5 H5 H 0 1 N N N -17.197 20.129 -2.233 -5.820 2.653 0.144 H5 A00 53 A00 H61 1H6 H 0 1 N N N -19.021 21.707 -1.709 -5.430 3.506 -2.761 H61 A00 54 A00 H62 2H6 H 0 1 N N N -18.210 21.980 -3.288 -6.617 4.194 -1.628 H62 A00 55 A00 H63 3H6 H 0 1 N N N -19.832 21.209 -3.232 -4.876 4.409 -1.330 H63 A00 56 A00 H71 1H7 H 0 1 N N N -19.209 18.068 -2.195 -6.340 1.042 -2.382 H71 A00 57 A00 H72 2H7 H 0 1 N N N -18.447 18.850 -0.770 -6.855 0.679 -0.717 H72 A00 58 A00 H73 3H7 H 0 1 N N N -19.970 19.515 -1.452 -7.608 2.023 -1.609 H73 A00 59 A00 H12 H12 H 0 1 N N N -17.124 16.506 -8.820 -9.247 -1.573 -1.517 H12 A00 60 A00 H11 H11 H 0 1 N N N -16.437 18.529 -7.579 -6.952 -0.996 -2.194 H11 A00 61 A00 H271 1H27 H 0 0 N N N -10.134 27.852 -4.695 5.713 -4.790 -1.685 H271 A00 62 A00 H272 2H27 H 0 0 N N N -9.271 28.934 -5.841 7.297 -4.003 -1.890 H272 A00 63 A00 H273 3H27 H 0 0 N N N -10.997 29.238 -5.444 7.170 -5.521 -0.969 H273 A00 64 A00 HN22 HN22 H 0 0 N N N -8.850 25.010 -6.515 6.050 -2.089 1.804 HN22 A00 65 A00 H21 H21 H 0 1 N N N -11.695 25.218 -7.409 4.845 -0.103 1.800 H21 A00 66 A00 H28 H28 H 0 1 N N N -9.889 22.827 -7.374 5.070 -0.347 -1.233 H28 A00 67 A00 H40 H40 H 0 1 N N N -8.776 22.055 -9.222 3.775 1.225 -2.314 H40 A00 68 A00 H39 H39 H 0 1 N N N -7.802 22.535 -11.442 2.521 3.344 -2.336 H39 A00 69 A00 H38 H38 H 0 1 N N N -8.568 24.504 -12.734 2.521 4.795 -0.346 H38 A00 70 A00 H37 H37 H 0 1 N N N -10.325 25.979 -11.809 3.766 4.122 1.668 H37 A00 71 A00 H36 H36 H 0 1 N N N -11.301 25.499 -9.587 5.014 1.999 1.692 H36 A00 72 A00 H35 H35 H 0 1 N N N -10.965 20.860 -7.209 7.143 0.157 -2.216 H35 A00 73 A00 H34 H34 H 0 1 N N N -12.966 19.426 -7.455 9.547 0.627 -1.969 H34 A00 74 A00 H33 H33 H 0 1 N N N -15.019 20.341 -8.497 10.467 1.210 0.240 H33 A00 75 A00 H32 H32 H 0 1 N N N -15.076 22.697 -9.260 8.981 1.327 2.200 H32 A00 76 A00 H31 H31 H 0 1 N N N -13.078 24.131 -8.991 6.577 0.857 1.952 H31 A00 77 A00 HN19 HN19 H 0 0 N N N -12.874 25.337 -5.511 2.545 0.669 1.273 HN19 A00 78 A00 H181 1H18 H 0 0 N N N -12.642 22.947 -3.777 0.794 -0.854 -0.337 H181 A00 79 A00 H182 2H18 H 0 0 N N N -13.815 24.307 -3.595 0.713 -1.479 1.327 H182 A00 80 A00 H171 1H17 H 0 0 N N N -14.713 23.522 -5.914 0.251 1.420 0.492 H171 A00 81 A00 H172 2H17 H 0 0 N N N -13.839 21.979 -5.524 0.170 0.794 2.156 H172 A00 82 A00 H H H 0 1 N N N -15.371 20.338 -5.829 -3.937 -0.165 1.796 H A00 83 A00 HO HO H 0 1 N N N -13.663 18.444 -5.608 -5.010 3.827 1.678 HO A00 84 A00 H15 H15 H 0 1 N N N -20.531 19.374 -6.694 -5.592 -1.690 1.789 H15 A00 85 A00 H14 H14 H 0 1 N N N -21.220 17.350 -7.924 -7.883 -2.269 2.477 H14 A00 86 A00 H161 1H16 H 0 0 N N N -19.703 15.887 -10.091 -10.733 -2.266 0.261 H161 A00 87 A00 H162 2H16 H 0 0 N N N -18.920 14.959 -8.998 -10.196 -2.543 1.828 H162 A00 88 # 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 A00 C38 C37 DOUB Y N 1 A00 C38 C39 SING Y N 2 A00 C37 C36 SING Y N 3 A00 C39 C40 DOUB Y N 4 A00 C36 C30 DOUB Y N 5 A00 C40 C30 SING Y N 6 A00 C30 C28 SING N N 7 A00 N16 C13 SING N N 8 A00 C32 C31 DOUB Y N 9 A00 C32 C33 SING Y N 10 A00 C31 C29 SING Y N 11 A00 C13 C12 DOUB Y N 12 A00 C13 C14 SING Y N 13 A00 C33 C34 DOUB Y N 14 A00 C12 C11 SING Y N 15 A00 C29 C28 SING N N 16 A00 C29 C35 DOUB Y N 17 A00 O26 C24 DOUB N N 18 A00 C28 C21 SING N N 19 A00 C14 C15 DOUB Y N 20 A00 C34 C35 SING Y N 21 A00 C11 C10 DOUB Y N 22 A00 C24 N22 SING N N 23 A00 C24 O25 SING N N 24 A00 C15 C10 SING Y N 25 A00 C10 S SING N N 26 A00 O8 S DOUB N N 27 A00 C21 N22 SING N N 28 A00 C21 C20 SING N N 29 A00 O25 C27 SING N N 30 A00 S O9 DOUB N N 31 A00 S N SING N N 32 A00 C20 N19 SING N N 33 A00 C20 O23 DOUB N N 34 A00 N19 C18 SING N N 35 A00 C17 C18 SING N N 36 A00 C17 C2 SING N N 37 A00 N C SING N N 38 A00 N C4 SING N N 39 A00 C C3 SING N N 40 A00 C C1 SING N N 41 A00 O C3 SING N N 42 A00 C2 C1 SING N N 43 A00 C4 C5 SING N N 44 A00 C6 C5 SING N N 45 A00 C5 C7 SING N N 46 A00 C3 H31A SING N N 47 A00 C3 H32A SING N N 48 A00 C1 H11A SING N N 49 A00 C1 H12A SING N N 50 A00 C2 H21A SING N N 51 A00 C2 H22 SING N N 52 A00 C4 H41 SING N N 53 A00 C4 H42 SING N N 54 A00 C5 H5 SING N N 55 A00 C6 H61 SING N N 56 A00 C6 H62 SING N N 57 A00 C6 H63 SING N N 58 A00 C7 H71 SING N N 59 A00 C7 H72 SING N N 60 A00 C7 H73 SING N N 61 A00 C12 H12 SING N N 62 A00 C11 H11 SING N N 63 A00 C27 H271 SING N N 64 A00 C27 H272 SING N N 65 A00 C27 H273 SING N N 66 A00 N22 HN22 SING N N 67 A00 C21 H21 SING N N 68 A00 C28 H28 SING N N 69 A00 C40 H40 SING N N 70 A00 C39 H39 SING N N 71 A00 C38 H38 SING N N 72 A00 C37 H37 SING N N 73 A00 C36 H36 SING N N 74 A00 C35 H35 SING N N 75 A00 C34 H34 SING N N 76 A00 C33 H33 SING N N 77 A00 C32 H32 SING N N 78 A00 C31 H31 SING N N 79 A00 N19 HN19 SING N N 80 A00 C18 H181 SING N N 81 A00 C18 H182 SING N N 82 A00 C17 H171 SING N N 83 A00 C17 H172 SING N N 84 A00 C H SING N N 85 A00 O HO SING N N 86 A00 C15 H15 SING N N 87 A00 C14 H14 SING N N 88 A00 N16 H161 SING N N 89 A00 N16 H162 SING N N 90 # 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 A00 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(N)cc1)N(C(CCCCNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO)CC(C)C" A00 SMILES_CANONICAL CACTVS 3.341 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3" A00 SMILES CACTVS 3.341 "COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3" A00 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N" A00 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N" A00 InChI InChI 1.03 "InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1" A00 InChIKey InChI 1.03 QAHLFXYLXBBCPS-IZEXYCQBSA-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 A00 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" A00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]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 A00 "Create component" 2007-08-10 RCSB A00 "Modify aromatic_flag" 2011-06-04 RCSB A00 "Modify descriptor" 2011-06-04 RCSB #