data_17A # _chem_comp.id 17A _chem_comp.name "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N2 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-26 _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 530.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 17A C41 C41 C 0 1 Y N N 37.970 20.789 67.012 3.982 3.772 1.306 C41 17A 1 17A C42 C42 C 0 1 Y N N 38.261 22.141 67.315 4.078 5.145 1.404 C42 17A 2 17A C43 C43 C 0 1 Y N N 37.365 23.166 66.915 3.665 5.947 0.356 C43 17A 3 17A C44 C44 C 0 1 Y N N 36.176 22.843 66.214 3.154 5.378 -0.797 C44 17A 4 17A C45 C45 C 0 1 Y N N 35.878 21.491 65.911 3.054 4.006 -0.907 C45 17A 5 17A C40 C40 C 0 1 Y N N 36.772 20.442 66.303 3.468 3.193 0.147 C40 17A 6 17A C37 C37 C 0 1 Y N N 36.535 19.092 65.890 3.363 1.717 0.035 C37 17A 7 17A C38 C38 C 0 1 Y N N 37.627 18.187 65.700 3.772 0.905 1.090 C38 17A 8 17A C39 C39 C 0 1 Y N N 37.403 16.883 65.193 3.672 -0.467 0.980 C39 17A 9 17A C36 C36 C 0 1 Y N N 35.213 18.649 65.561 2.849 1.139 -1.124 C36 17A 10 17A C35 C35 C 0 1 Y N N 34.995 17.344 65.059 2.754 -0.234 -1.223 C35 17A 11 17A C34 C34 C 0 1 Y N N 36.088 16.461 64.873 3.167 -1.036 -0.175 C34 17A 12 17A S32 S32 S 0 1 N N N 35.826 14.860 64.222 3.042 -2.789 -0.308 S32 17A 13 17A O33 O33 O 0 1 N N N 34.473 14.431 64.493 3.040 -3.087 -1.697 O33 17A 14 17A O32 O32 O 0 1 N N N 36.791 13.897 64.855 3.991 -3.329 0.601 O32 17A 15 17A N31 N31 N 0 1 N N N 36.096 14.883 62.554 1.549 -3.219 0.265 N31 17A 16 17A C27 C27 C 0 1 N N R 35.105 14.615 61.608 0.341 -2.786 -0.442 C27 17A 17 17A C28 C28 C 0 1 N N N 34.973 15.796 60.612 -0.350 -4.002 -1.062 C28 17A 18 17A C30 C30 C 0 1 N N N 36.298 16.172 59.937 -1.532 -3.537 -1.915 C30 17A 19 17A C29 C29 C 0 1 N N N 34.413 17.028 61.331 0.646 -4.760 -1.942 C29 17A 20 17A P24 P24 P 0 1 N N R 35.409 12.973 60.818 -0.794 -1.977 0.733 P24 17A 21 17A O25 O25 O 0 1 N N N 34.472 12.842 59.694 -0.034 -1.033 1.583 O25 17A 22 17A O26 O26 O 0 1 N N N 35.284 12.012 61.937 -1.490 -3.093 1.662 O26 17A 23 17A C15 C15 C 0 1 N N N 37.092 12.817 60.131 -2.076 -1.067 -0.189 C15 17A 24 17A C1 C1 C 0 1 N N S 37.483 11.352 59.826 -2.874 -0.190 0.778 C1 17A 25 17A C2 C2 C 0 1 N N N 37.663 10.506 61.107 -3.811 -1.053 1.583 C2 17A 26 17A O14 O14 O 0 1 N N N 37.415 9.287 61.010 -3.838 -2.248 1.402 O14 17A 27 17A O13 O13 O 0 1 N N N 38.070 11.095 62.137 -4.616 -0.495 2.501 O13 17A 28 17A C3 C3 C 0 1 Y N N 38.813 11.321 59.048 -3.671 0.822 -0.004 C3 17A 29 17A C8 C8 C 0 1 Y N N 38.879 10.619 57.827 -3.462 2.173 0.201 C8 17A 30 17A C4 C4 C 0 1 Y N N 39.984 11.938 59.574 -4.608 0.400 -0.929 C4 17A 31 17A C5 C5 C 0 1 Y N N 41.209 11.845 58.878 -5.339 1.329 -1.646 C5 17A 32 17A C6 C6 C 0 1 Y N N 41.273 11.138 57.657 -5.134 2.680 -1.437 C6 17A 33 17A C7 C7 C 0 1 Y N N 40.108 10.521 57.134 -4.193 3.102 -0.516 C7 17A 34 17A C9 C9 C 0 1 N N N 40.193 9.689 55.866 -3.966 4.575 -0.293 C9 17A 35 17A N10 N10 N 0 1 N N N 40.300 8.270 56.243 -2.922 5.054 -1.210 N10 17A 36 17A H41 H41 H 0 1 N N N 38.656 20.012 67.317 4.308 3.146 2.123 H41 17A 37 17A H42 H42 H 0 1 N N N 39.165 22.392 67.850 4.476 5.594 2.302 H42 17A 38 17A H43 H43 H 0 1 N N N 37.590 24.197 67.146 3.741 7.021 0.437 H43 17A 39 17A H44 H44 H 0 1 N N N 35.498 23.627 65.911 2.832 6.009 -1.612 H44 17A 40 17A H45 H45 H 0 1 N N N 34.969 21.249 65.380 2.654 3.563 -1.807 H45 17A 41 17A H38 H38 H 0 1 N N N 38.631 18.501 65.945 4.167 1.348 1.992 H38 17A 42 17A H39 H39 H 0 1 N N N 38.235 16.210 65.050 3.990 -1.098 1.798 H39 17A 43 17A H36 H36 H 0 1 N N N 34.375 19.317 65.697 2.526 1.764 -1.944 H36 17A 44 17A H35 H35 H 0 1 N N N 33.994 17.020 64.817 2.355 -0.684 -2.121 H35 17A 45 17A HN31 HN31 H 0 0 N N N 36.401 15.814 62.354 1.474 -3.757 1.069 HN31 17A 46 17A H27 H27 H 0 1 N N N 34.123 14.534 62.096 0.613 -2.082 -1.228 H27 17A 47 17A H28 H28 H 0 1 N N N 34.286 15.458 59.822 -0.709 -4.660 -0.271 H28 17A 48 17A H301 1H30 H 0 0 N N N 36.145 16.262 58.851 -1.201 -2.760 -2.603 H301 17A 49 17A H302 2H30 H 0 0 N N N 36.654 17.133 60.338 -1.925 -4.381 -2.482 H302 17A 50 17A H303 3H30 H 0 0 N N N 37.046 15.391 60.138 -2.313 -3.140 -1.266 H303 17A 51 17A H291 1H29 H 0 0 N N N 34.279 16.801 62.399 1.475 -5.115 -1.330 H291 17A 52 17A H292 2H29 H 0 0 N N N 35.115 17.868 61.221 0.147 -5.611 -2.407 H292 17A 53 17A H293 3H29 H 0 0 N N N 33.443 17.300 60.890 1.026 -4.095 -2.717 H293 17A 54 17A HO26 HO26 H 0 0 N N N 35.257 11.127 61.593 -2.007 -3.747 1.171 HO26 17A 55 17A H151 1H15 H 0 0 N N N 37.138 13.390 59.193 -1.604 -0.439 -0.944 H151 17A 56 17A H152 2H15 H 0 0 N N N 37.796 13.199 60.885 -2.747 -1.777 -0.674 H152 17A 57 17A H1 H1 H 0 1 N N N 36.660 10.922 59.236 -2.189 0.327 1.449 H1 17A 58 17A HO13 HO13 H 0 0 N N N 38.164 10.468 62.845 -5.199 -1.089 2.993 HO13 17A 59 17A H8 H8 H 0 1 N N N 37.992 10.156 57.421 -2.728 2.503 0.920 H8 17A 60 17A H4 H4 H 0 1 N N N 39.935 12.478 60.508 -4.768 -0.655 -1.092 H4 17A 61 17A H5 H5 H 0 1 N N N 42.096 12.314 59.279 -6.069 0.999 -2.369 H5 17A 62 17A H6 H6 H 0 1 N N N 42.208 11.067 57.122 -5.704 3.406 -1.997 H6 17A 63 17A H91 1H9 H 0 1 N N N 39.290 9.845 55.257 -4.891 5.119 -0.481 H91 17A 64 17A H92 2H9 H 0 1 N N N 41.073 9.989 55.278 -3.649 4.742 0.736 H92 17A 65 17A H101 1H10 H 0 0 N N N 40.324 7.706 55.417 -3.162 4.852 -2.169 H101 17A 66 17A H102 2H10 H 0 0 N N N 41.139 8.127 56.769 -2.751 6.039 -1.080 H102 17A 67 # 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 17A C41 C40 DOUB Y N 1 17A C41 C42 SING Y N 2 17A C41 H41 SING N N 3 17A C42 C43 DOUB Y N 4 17A C42 H42 SING N N 5 17A C43 C44 SING Y N 6 17A C43 H43 SING N N 7 17A C44 C45 DOUB Y N 8 17A C44 H44 SING N N 9 17A C45 C40 SING Y N 10 17A C45 H45 SING N N 11 17A C40 C37 SING Y N 12 17A C37 C36 DOUB Y N 13 17A C37 C38 SING Y N 14 17A C38 C39 DOUB Y N 15 17A C38 H38 SING N N 16 17A C39 C34 SING Y N 17 17A C39 H39 SING N N 18 17A C36 C35 SING Y N 19 17A C36 H36 SING N N 20 17A C35 C34 DOUB Y N 21 17A C35 H35 SING N N 22 17A C34 S32 SING N N 23 17A S32 N31 SING N N 24 17A S32 O33 DOUB N N 25 17A S32 O32 DOUB N N 26 17A N31 C27 SING N N 27 17A N31 HN31 SING N N 28 17A C27 C28 SING N N 29 17A C27 P24 SING N N 30 17A C27 H27 SING N N 31 17A C28 C30 SING N N 32 17A C28 C29 SING N N 33 17A C28 H28 SING N N 34 17A C30 H301 SING N N 35 17A C30 H302 SING N N 36 17A C30 H303 SING N N 37 17A C29 H291 SING N N 38 17A C29 H292 SING N N 39 17A C29 H293 SING N N 40 17A P24 O25 DOUB N N 41 17A P24 C15 SING N N 42 17A P24 O26 SING N N 43 17A O26 HO26 SING N N 44 17A C15 C1 SING N N 45 17A C15 H151 SING N N 46 17A C15 H152 SING N N 47 17A C1 C3 SING N N 48 17A C1 C2 SING N N 49 17A C1 H1 SING N N 50 17A C2 O14 DOUB N N 51 17A C2 O13 SING N N 52 17A O13 HO13 SING N N 53 17A C3 C8 DOUB Y N 54 17A C3 C4 SING Y N 55 17A C8 C7 SING Y N 56 17A C8 H8 SING N N 57 17A C4 C5 DOUB Y N 58 17A C4 H4 SING N N 59 17A C5 C6 SING Y N 60 17A C5 H5 SING N N 61 17A C6 C7 DOUB Y N 62 17A C6 H6 SING N N 63 17A C7 C9 SING N N 64 17A C9 N10 SING N N 65 17A C9 H91 SING N N 66 17A C9 H92 SING N N 67 17A N10 H101 SING N N 68 17A N10 H102 SING N N 69 # 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 17A SMILES ACDLabs 10.04 "O=S(=O)(c2ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3cccc(c3)CN)C(=O)O" 17A SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3" 17A SMILES CACTVS 3.341 "CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3" 17A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O" 17A SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O" 17A InChI InChI 1.03 "InChI=1S/C26H31N2O6PS/c1-18(2)25(35(31,32)17-24(26(29)30)22-10-6-7-19(15-22)16-27)28-36(33,34)23-13-11-21(12-14-23)20-8-4-3-5-9-20/h3-15,18,24-25,28H,16-17,27H2,1-2H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1" 17A InChIKey InChI 1.03 KEOUUUFVAPIYKJ-LOSJGSFVSA-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 17A "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid" 17A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[(4-phenylphenyl)sulfonylamino]propyl]phosphoryl]propanoic 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 17A "Create component" 2007-04-26 PDBJ 17A "Modify aromatic_flag" 2011-06-04 RCSB 17A "Modify descriptor" 2011-06-04 RCSB #