data_POS
# 
_chem_comp.id                                    POS 
_chem_comp.name                                  1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        540.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POS 
_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        1AU2 
_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 
POS C1   C1   C 0 1 Y N N 3.268  39.445 63.915 -3.382 0.278  -5.758 C1   POS 1  
POS C2   C2   C 0 1 Y N N 3.020  38.656 62.797 -2.830 0.582  -4.521 C2   POS 2  
POS C3   C3   C 0 1 Y N N 1.752  38.185 62.552 -3.649 0.950  -3.472 C3   POS 3  
POS C4   C4   C 0 1 Y N N 0.736  38.488 63.390 -5.019 1.016  -3.653 C4   POS 4  
POS C5   C5   C 0 1 Y N N 0.953  39.262 64.479 -5.571 0.714  -4.884 C5   POS 5  
POS C6   C6   C 0 1 Y N N 2.182  39.732 64.747 -4.756 0.350  -5.938 C6   POS 6  
POS O7   O7   O 0 1 N N N 4.646  39.950 64.287 -2.578 -0.084 -6.791 O7   POS 7  
POS C8   C8   C 0 1 Y N N 5.605  39.065 64.699 -1.315 -0.163 -6.298 C8   POS 8  
POS C9   C9   C 0 1 Y N N 5.593  38.777 66.056 -0.448 0.911  -6.433 C9   POS 9  
POS C10  C10  C 0 1 Y N N 6.561  37.869 66.709 0.835  0.829  -5.931 C10  POS 10 
POS C11  C11  C 0 1 Y N N 7.566  37.233 65.931 1.257  -0.322 -5.293 C11  POS 11 
POS C12  C12  C 0 1 Y N N 7.592  37.503 64.550 0.397  -1.397 -5.161 C12  POS 12 
POS C13  C13  C 0 1 Y N N 6.598  38.432 63.892 -0.889 -1.318 -5.657 C13  POS 13 
POS S14  S14  S 0 1 N N N 8.726  36.152 66.698 2.895  -0.424 -4.653 S14  POS 14 
POS O15  O15  O 0 1 N N N 8.108  34.823 66.979 3.654  0.531  -5.380 O15  POS 15 
POS O16  O16  O 0 1 N N N 9.929  36.086 65.828 3.190  -1.812 -4.564 O16  POS 16 
POS N17  N17  N 0 1 N N N 9.268  36.850 68.167 2.853  0.127  -3.092 N17  POS 17 
POS C18  C18  C 0 1 N N N 9.480  38.307 68.364 2.009  -0.543 -2.101 C18  POS 18 
POS C19  C19  C 0 1 N N R 8.959  39.233 69.496 2.152  0.159  -0.749 C19  POS 19 
POS O20  O20  O 0 1 N N N 8.283  39.996 68.545 3.516  0.107  -0.327 O20  POS 20 
POS C21  C21  C 0 1 N N N 10.150 40.103 70.125 1.270  -0.541 0.285  C21  POS 21 
POS N22  N22  N 0 1 N N N 10.864 39.053 70.869 1.407  0.132  1.579  N22  POS 22 
POS C23  C23  C 0 1 N N N 11.847 39.282 71.733 0.718  -0.314 2.648  C23  POS 23 
POS O24  O24  O 0 1 N N N 12.270 40.448 72.014 -0.015 -1.274 2.538  O24  POS 24 
POS C25  C25  C 0 1 N N S 12.401 38.025 72.384 0.859  0.377  3.979  C25  POS 25 
POS C26  C26  C 0 1 N N N 11.752 37.855 73.780 2.320  0.321  4.431  C26  POS 26 
POS C27  C27  C 0 1 N N N 12.426 37.974 75.157 2.484  1.120  5.725  C27  POS 27 
POS C28  C28  C 0 1 N N N 12.661 36.637 75.762 3.902  0.928  6.266  C28  POS 28 
POS C29  C29  C 0 1 N N N 13.617 38.904 75.243 2.243  2.604  5.442  C29  POS 29 
POS N30  N30  N 0 1 N N N 13.855 38.035 72.477 0.015  -0.293 4.970  N30  POS 30 
POS C31  C31  C 0 1 N N N 14.462 36.874 72.691 -0.821 0.428  5.742  C31  POS 31 
POS O32  O32  O 0 1 N N N 13.816 35.828 72.786 -0.935 1.624  5.561  O32  POS 32 
POS C33  C33  C 0 1 Y N N 15.913 36.474 72.891 -1.601 -0.236 6.812  C33  POS 33 
POS C34  C34  C 0 1 Y N N 16.122 35.887 74.133 -2.474 0.493  7.624  C34  POS 34 
POS C35  C35  C 0 1 Y N N 17.356 35.412 74.540 -3.182 -0.166 8.609  C35  POS 35 
POS N36  N36  N 0 1 Y N N 18.388 35.548 73.643 -3.043 -1.465 8.788  N36  POS 36 
POS C37  C37  C 0 1 Y N N 16.972 36.591 72.035 -1.489 -1.612 7.033  C37  POS 37 
POS C38  C38  C 0 1 Y N N 18.230 36.121 72.411 -2.231 -2.190 8.045  C38  POS 38 
POS H2   H2   H 0 1 N N N 3.835  38.401 62.099 -1.761 0.530  -4.380 H2   POS 39 
POS H3   H3   H 0 1 N N N 1.546  37.554 61.670 -3.220 1.187  -2.510 H3   POS 40 
POS H4   H4   H 0 1 N N N -0.276 38.101 63.183 -5.658 1.305  -2.831 H4   POS 41 
POS H5   H5   H 0 1 N N N 0.118  39.512 65.155 -6.641 0.765  -5.022 H5   POS 42 
POS H6   H6   H 0 1 N N N 2.299  40.353 65.650 -5.188 0.114  -6.899 H6   POS 43 
POS H9   H9   H 0 1 N N N 4.796  39.281 66.628 -0.777 1.812  -6.931 H9   POS 44 
POS H10  H10  H 0 1 N N N 6.533  37.663 67.792 1.511  1.665  -6.036 H10  POS 45 
POS H12  H12  H 0 1 N N N 8.388  36.988 63.985 0.728  -2.296 -4.663 H12  POS 46 
POS H13  H13  H 0 1 N N N 6.597  38.650 62.810 -1.562 -2.156 -5.551 H13  POS 47 
POS HN7  HN7  H 0 1 N N N 10.140 36.383 68.416 3.387  0.895  -2.835 HN7  POS 48 
POS H181 1H18 H 0 0 N N N 10.586 38.446 68.355 2.319  -1.583 -2.004 H181 POS 49 
POS H182 2H18 H 0 0 N N N 9.141  38.784 67.414 0.968  -0.503 -2.423 H182 POS 50 
POS H19  H19  H 0 1 N N N 8.441  38.802 70.384 1.841  1.199  -0.847 H19  POS 51 
POS H20  H20  H 0 1 N N N 7.964  40.562 69.237 3.750  -0.828 -0.254 H20  POS 52 
POS H211 1H21 H 0 0 N N N 10.762 40.687 69.399 1.580  -1.581 0.382  H211 POS 53 
POS H212 2H21 H 0 0 N N N 9.840  40.995 70.717 0.229  -0.501 -0.036 H212 POS 54 
POS HN2  HN2  H 0 1 N N N 10.654 38.059 70.775 1.994  0.899  1.667  HN2  POS 55 
POS H25  H25  H 0 1 N N N 12.142 37.153 71.737 0.549  1.418  3.881  H25  POS 56 
POS H261 1H26 H 0 0 N N N 10.891 38.563 73.802 2.956  0.749  3.656  H261 POS 57 
POS H262 2H26 H 0 0 N N N 11.265 36.852 73.767 2.606  -0.715 4.605  H262 POS 58 
POS H27  H27  H 0 1 N N N 11.680 38.507 75.791 1.763  0.769  6.463  H27  POS 59 
POS H281 1H28 H 0 0 N N N 13.149 36.723 76.760 4.019  1.497  7.188  H281 POS 60 
POS H282 2H28 H 0 0 N N N 11.719 36.042 75.817 4.074  -0.128 6.468  H282 POS 61 
POS H283 3H28 H 0 0 N N N 13.242 35.975 75.078 4.623  1.279  5.528  H283 POS 62 
POS H291 1H29 H 0 0 N N N 14.105 38.990 76.241 2.908  2.935  4.645  H291 POS 63 
POS H292 2H29 H 0 0 N N N 14.374 38.617 74.476 1.207  2.752  5.136  H292 POS 64 
POS H293 3H29 H 0 0 N N N 13.330 39.917 74.875 2.441  3.183  6.344  H293 POS 65 
POS HN3  HN3  H 0 1 N N N 14.450 38.858 72.391 0.058  -1.257 5.071  HN3  POS 66 
POS H34  H34  H 0 1 N N N 15.269 35.793 74.827 -2.593 1.557  7.483  H34  POS 67 
POS H35  H35  H 0 1 N N N 17.509 34.948 75.529 -3.859 0.388  9.242  H35  POS 68 
POS H37  H37  H 0 1 N N N 16.812 37.060 71.049 -0.826 -2.212 6.428  H37  POS 69 
POS H38  H38  H 0 1 N N N 19.098 36.202 71.735 -2.148 -3.251 8.227  H38  POS 70 
# 
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 
POS C1  C2   DOUB Y N 1  
POS C1  C6   SING Y N 2  
POS C1  O7   SING N N 3  
POS C2  C3   SING Y N 4  
POS C2  H2   SING N N 5  
POS C3  C4   DOUB Y N 6  
POS C3  H3   SING N N 7  
POS C4  C5   SING Y N 8  
POS C4  H4   SING N N 9  
POS C5  C6   DOUB Y N 10 
POS C5  H5   SING N N 11 
POS C6  H6   SING N N 12 
POS O7  C8   SING N N 13 
POS C8  C9   DOUB Y N 14 
POS C8  C13  SING Y N 15 
POS C9  C10  SING Y N 16 
POS C9  H9   SING N N 17 
POS C10 C11  DOUB Y N 18 
POS C10 H10  SING N N 19 
POS C11 C12  SING Y N 20 
POS C11 S14  SING N N 21 
POS C12 C13  DOUB Y N 22 
POS C12 H12  SING N N 23 
POS C13 H13  SING N N 24 
POS S14 O15  DOUB N N 25 
POS S14 O16  DOUB N N 26 
POS S14 N17  SING N N 27 
POS N17 C18  SING N N 28 
POS N17 HN7  SING N N 29 
POS C18 C19  SING N N 30 
POS C18 H181 SING N N 31 
POS C18 H182 SING N N 32 
POS C19 O20  SING N N 33 
POS C19 C21  SING N N 34 
POS C19 H19  SING N N 35 
POS O20 H20  SING N N 36 
POS C21 N22  SING N N 37 
POS C21 H211 SING N N 38 
POS C21 H212 SING N N 39 
POS N22 C23  SING N N 40 
POS N22 HN2  SING N N 41 
POS C23 O24  DOUB N N 42 
POS C23 C25  SING N N 43 
POS C25 C26  SING N N 44 
POS C25 N30  SING N N 45 
POS C25 H25  SING N N 46 
POS C26 C27  SING N N 47 
POS C26 H261 SING N N 48 
POS C26 H262 SING N N 49 
POS C27 C28  SING N N 50 
POS C27 C29  SING N N 51 
POS C27 H27  SING N N 52 
POS C28 H281 SING N N 53 
POS C28 H282 SING N N 54 
POS C28 H283 SING N N 55 
POS C29 H291 SING N N 56 
POS C29 H292 SING N N 57 
POS C29 H293 SING N N 58 
POS N30 C31  SING N N 59 
POS N30 HN3  SING N N 60 
POS C31 O32  DOUB N N 61 
POS C31 C33  SING N N 62 
POS C33 C34  DOUB Y N 63 
POS C33 C37  SING Y N 64 
POS C34 C35  SING Y N 65 
POS C34 H34  SING N N 66 
POS C35 N36  DOUB Y N 67 
POS C35 H35  SING N N 68 
POS N36 C38  SING Y N 69 
POS C37 C38  DOUB Y N 70 
POS C37 H37  SING N N 71 
POS C38 H38  SING N N 72 
# 
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 
POS SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCC(O)CNS(=O)(=O)c2ccc(Oc1ccccc1)cc2)CC(C)C)c3ccncc3 
POS InChI            InChI                1.02b 
InChI=1/C27H32N4O6S/c1-19(2)16-25(31-26(33)20-12-14-28-15-13-20)27(34)29-17-21(32)18-30-38(35,36)24-10-8-23(9-11-24)37-22-6-4-3-5-7-22/h3-15,19,21,25,30,32H,16-18H2,1-2H3,(H,29,34)(H,31,33)/t21-,25+/m1/s1/f/h29,31H 
POS InChIKey         InChI                1.02b RNXGMLBGKGGGPZ-IZEUQLMSDF 
POS SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2 
POS SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)c1ccncc1)C(=O)NC[CH](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2 
POS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)NC[C@H](CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3 
POS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NCC(CNS(=O)(=O)c1ccc(cc1)Oc2ccccc2)O)NC(=O)c3ccncc3 
# 
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 
POS "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R)-2-hydroxy-3-{[(4-phenoxyphenyl)sulfonyl]amino}propyl]-N~2~-(pyridin-4-ylcarbonyl)-L-leucinamide                      
POS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-[[(2R)-2-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]propyl]amino]-4-methyl-1-oxo-pentan-2-yl]pyridine-4-carboxamide 
# 
