data_32P
# 
_chem_comp.id                                    32P 
_chem_comp.name                                  "3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 F N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-16 
_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                        571.660 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     32P 
_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        1TQF 
_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 
32P C1   C1   C 0 1 Y N N 29.145 47.938 -1.433 -7.256 1.777  -1.808 C1   32P 1  
32P C2   C2   C 0 1 Y N N 29.683 48.686 -0.304 -6.648 2.944  -2.232 C2   32P 2  
32P C3   C3   C 0 1 Y N N 28.944 48.912 0.934  -5.285 2.970  -2.463 C3   32P 3  
32P C4   C4   C 0 1 Y N N 27.611 48.343 1.050  -4.530 1.828  -2.270 C4   32P 4  
32P C5   C5   C 0 1 Y N N 27.073 47.570 -0.074 -5.138 0.661  -1.846 C5   32P 5  
32P C6   C6   C 0 1 Y N N 27.815 47.369 -1.318 -6.501 0.634  -1.619 C6   32P 6  
32P S1   S1   S 0 1 N N N 25.784 45.361 0.868  -3.716 -0.630 0.076  S1   32P 7  
32P O1   O1   O 0 1 N N N 26.807 44.543 -0.052 -2.916 -1.923 0.128  O1   32P 8  
32P O2   O2   O 0 1 N N N 24.480 44.768 0.746  -4.773 -0.876 0.993  O2   32P 9  
32P O3   O3   O 0 1 N N N 26.350 45.506 2.158  -2.727 0.362  0.312  O3   32P 10 
32P C7   C7   C 0 1 N N N 25.700 46.951 0.057  -4.314 -0.583 -1.635 C7   32P 11 
32P C8   C8   C 0 1 Y N N 27.908 43.922 0.535  -1.639 -1.609 -0.215 C8   32P 12 
32P C9   C9   C 0 1 Y N N 27.911 42.488 0.571  -0.728 -1.242 0.765  C9   32P 13 
32P C10  C10  C 0 1 Y N N 29.041 41.764 1.076  0.576  -0.921 0.420  C10  32P 14 
32P C11  C11  C 0 1 Y N N 30.170 42.509 1.570  0.975  -0.965 -0.904 C11  32P 15 
32P C12  C12  C 0 1 Y N N 30.195 43.943 1.568  0.062  -1.333 -1.894 C12  32P 16 
32P C13  C13  C 0 1 Y N N 29.056 44.643 1.039  -1.249 -1.651 -1.543 C13  32P 17 
32P O4   O4   O 0 1 N N N 28.957 40.380 0.975  1.463  -0.562 1.385  O4   32P 18 
32P C14  C14  C 0 1 N N N 31.356 44.711 2.060  0.484  -1.381 -3.310 C14  32P 19 
32P C15  C15  C 0 1 N N N 29.855 39.489 1.680  0.763  -0.611 2.629  C15  32P 20 
32P C16  C16  C 0 1 N N N 31.221 39.466 1.015  1.697  -0.222 3.746  C16  32P 21 
32P N1   N1   N 0 1 N N N 32.179 38.948 1.810  1.252  -0.197 5.018  N1   32P 22 
32P O5   O5   O 0 1 N N N 31.368 39.870 -0.140 2.848  0.069  3.501  O5   32P 23 
32P N2   N2   N 0 1 N N N 32.096 44.118 3.016  1.750  -1.068 -3.647 N2   32P 24 
32P O6   O6   O 0 1 N N N 31.665 45.827 1.638  -0.312 -1.702 -4.171 O6   32P 25 
32P C17  C17  C 0 1 N N R 33.122 44.887 3.714  2.168  -1.115 -5.051 C17  32P 26 
32P C18  C18  C 0 1 N N N 34.368 44.005 3.841  2.697  -2.513 -5.379 C18  32P 27 
32P C19  C19  C 0 1 N N N 34.672 41.222 0.143  1.609  0.471  9.904  C19  32P 28 
32P C20  C20  C 0 1 N N N 34.390 41.036 1.631  2.358  0.524  8.571  C20  32P 29 
32P C21  C21  C 0 1 N N N 34.556 39.590 2.062  1.410  0.128  7.437  C21  32P 30 
32P C22  C22  C 0 1 N N N 33.544 38.683 1.373  2.160  0.181  6.104  C22  32P 31 
32P N3   N3   N 0 1 N N N 34.735 42.794 -1.716 1.837  0.816  12.318 N3   32P 32 
32P C23  C23  C 0 1 N N N 34.459 42.672 -0.275 2.557  0.866  11.038 C23  32P 33 
32P C24  C24  C 0 1 Y N N 32.283 44.475 6.133  3.389  0.494  -6.527 C24  32P 34 
32P C25  C25  C 0 1 Y N N 32.668 45.385 5.038  3.255  -0.098 -5.286 C25  32P 35 
32P C26  C26  C 0 1 Y N N 32.639 46.835 5.145  4.115  0.243  -4.259 C26  32P 36 
32P C27  C27  C 0 1 Y N N 32.232 47.413 6.388  5.116  1.171  -4.475 C27  32P 37 
32P C28  C28  C 0 1 Y N N 31.908 46.504 7.468  5.251  1.766  -5.718 C28  32P 38 
32P C29  C29  C 0 1 Y N N 31.915 45.058 7.394  4.386  1.427  -6.744 C29  32P 39 
32P F1   F1   F 0 1 N N N 31.567 47.059 8.620  6.225  2.678  -5.928 F1   32P 40 
32P H1   H1   H 0 1 N N N 29.733 47.805 -2.357 -8.320 1.757  -1.627 H1   32P 41 
32P H2   H2   H 0 1 N N N 30.701 49.102 -0.391 -7.238 3.836  -2.381 H2   32P 42 
32P H3   H3   H 0 1 N N N 29.381 49.497 1.760  -4.811 3.882  -2.794 H3   32P 43 
32P H4   H4   H 0 1 N N N 27.021 48.494 1.970  -3.466 1.848  -2.451 H4   32P 44 
32P H6   H6   H 0 1 N N N 27.379 46.798 -2.155 -6.976 -0.277 -1.288 H6   32P 45 
32P H71  1H7  H 0 1 N N N 25.186 46.882 -0.930 -3.464 -0.575 -2.317 H71  32P 46 
32P H72  2H7  H 0 1 N N N 24.988 47.637 0.572  -4.929 -1.462 -1.830 H72  32P 47 
32P H9   H9   H 0 1 N N N 27.031 41.933 0.205  -1.036 -1.207 1.800  H9   32P 48 
32P H11  H11  H 0 1 N N N 31.044 41.963 1.963  1.990  -0.714 -1.172 H11  32P 49 
32P H13  H13  H 0 1 N N N 29.063 45.746 1.020  -1.959 -1.937 -2.306 H13  32P 50 
32P H151 1H15 H 0 0 N N N 29.427 38.464 1.779  -0.077 0.081  2.601  H151 32P 51 
32P H152 2H15 H 0 0 N N N 29.927 39.746 2.763  0.395  -1.623 2.800  H152 32P 52 
32P HN1  HN1  H 0 1 N N N 31.865 38.753 2.761  0.331  -0.429 5.215  HN1  32P 53 
32P HN2  HN2  H 0 1 N N N 31.890 43.137 3.202  2.386  -0.812 -2.961 HN2  32P 54 
32P H17  H17  H 0 1 N N N 33.355 45.803 3.122  1.315  -0.890 -5.691 H17  32P 55 
32P H181 1H18 H 0 0 N N N 34.718 43.609 2.859  3.550  -2.738 -4.738 H181 32P 56 
32P H182 2H18 H 0 0 N N N 35.152 44.592 4.374  1.911  -3.248 -5.209 H182 32P 57 
32P H183 3H18 H 0 0 N N N 34.156 43.026 4.330  3.008  -2.548 -6.423 H183 32P 58 
32P H191 1H19 H 0 0 N N N 34.070 40.521 -0.481 0.768  1.164  9.876  H191 32P 59 
32P H192 2H19 H 0 0 N N N 35.690 40.860 -0.131 1.241  -0.540 10.074 H192 32P 60 
32P H201 1H20 H 0 0 N N N 33.383 41.427 1.905  3.200  -0.168 8.600  H201 32P 61 
32P H202 2H20 H 0 0 N N N 35.017 41.718 2.251  2.726  1.535  8.401  H202 32P 62 
32P H211 1H21 H 0 0 N N N 34.508 39.487 3.171  0.569  0.821  7.409  H211 32P 63 
32P H212 2H21 H 0 0 N N N 35.600 39.233 1.901  1.042  -0.883 7.607  H212 32P 64 
32P H221 1H22 H 0 0 N N N 33.632 38.750 0.264  3.001  -0.511 6.133  H221 32P 65 
32P H222 2H22 H 0 0 N N N 33.809 37.608 1.507  2.528  1.193  5.934  H222 32P 66 
32P HN31 1HN3 H 0 0 N N N 34.185 42.142 -2.275 2.498  1.083  13.033 HN31 32P 67 
32P HN32 2HN3 H 0 0 N N N 34.592 43.765 -1.996 1.136  1.541  12.285 HN32 32P 68 
32P H231 1H23 H 0 0 N N N 35.060 43.385 0.336  3.398  0.174  11.067 H231 32P 69 
32P H232 2H23 H 0 0 N N N 33.447 43.050 -0.001 2.925  1.878  10.868 H232 32P 70 
32P H24  H24  H 0 1 N N N 32.271 43.379 6.011  2.714  0.230  -7.328 H24  32P 71 
32P H26  H26  H 0 1 N N N 32.921 47.484 4.299  4.009  -0.220 -3.289 H26  32P 72 
32P H27  H27  H 0 1 N N N 32.171 48.508 6.508  5.790  1.435  -3.673 H27  32P 73 
32P H29  H29  H 0 1 N N N 31.652 44.428 8.260  4.490  1.890  -7.714 H29  32P 74 
# 
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 
32P C1  C2   DOUB Y N 1  
32P C1  C6   SING Y N 2  
32P C1  H1   SING N N 3  
32P C2  C3   SING Y N 4  
32P C2  H2   SING N N 5  
32P C3  C4   DOUB Y N 6  
32P C3  H3   SING N N 7  
32P C4  C5   SING Y N 8  
32P C4  H4   SING N N 9  
32P C5  C6   DOUB Y N 10 
32P C5  C7   SING N N 11 
32P C6  H6   SING N N 12 
32P S1  O1   SING N N 13 
32P S1  O2   DOUB N N 14 
32P S1  O3   DOUB N N 15 
32P S1  C7   SING N N 16 
32P O1  C8   SING N N 17 
32P C7  H71  SING N N 18 
32P C7  H72  SING N N 19 
32P C8  C9   SING Y N 20 
32P C8  C13  DOUB Y N 21 
32P C9  C10  DOUB Y N 22 
32P C9  H9   SING N N 23 
32P C10 C11  SING Y N 24 
32P C10 O4   SING N N 25 
32P C11 C12  DOUB Y N 26 
32P C11 H11  SING N N 27 
32P C12 C13  SING Y N 28 
32P C12 C14  SING N N 29 
32P C13 H13  SING N N 30 
32P O4  C15  SING N N 31 
32P C14 N2   SING N N 32 
32P C14 O6   DOUB N N 33 
32P C15 C16  SING N N 34 
32P C15 H151 SING N N 35 
32P C15 H152 SING N N 36 
32P C16 N1   SING N N 37 
32P C16 O5   DOUB N N 38 
32P N1  C22  SING N N 39 
32P N1  HN1  SING N N 40 
32P N2  C17  SING N N 41 
32P N2  HN2  SING N N 42 
32P C17 C18  SING N N 43 
32P C17 C25  SING N N 44 
32P C17 H17  SING N N 45 
32P C18 H181 SING N N 46 
32P C18 H182 SING N N 47 
32P C18 H183 SING N N 48 
32P C19 C20  SING N N 49 
32P C19 C23  SING N N 50 
32P C19 H191 SING N N 51 
32P C19 H192 SING N N 52 
32P C20 C21  SING N N 53 
32P C20 H201 SING N N 54 
32P C20 H202 SING N N 55 
32P C21 C22  SING N N 56 
32P C21 H211 SING N N 57 
32P C21 H212 SING N N 58 
32P C22 H221 SING N N 59 
32P C22 H222 SING N N 60 
32P N3  C23  SING N N 61 
32P N3  HN31 SING N N 62 
32P N3  HN32 SING N N 63 
32P C23 H231 SING N N 64 
32P C23 H232 SING N N 65 
32P C24 C25  DOUB Y N 66 
32P C24 C29  SING Y N 67 
32P C24 H24  SING N N 68 
32P C25 C26  SING Y N 69 
32P C26 C27  DOUB Y N 70 
32P C26 H26  SING N N 71 
32P C27 C28  SING Y N 72 
32P C27 H27  SING N N 73 
32P C28 C29  DOUB Y N 74 
32P C28 F1   SING N N 75 
32P C29 H29  SING N N 76 
# 
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 
32P SMILES           ACDLabs              10.04 Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C 
32P InChI            InChI                1.02b 
InChI=1/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1/f/h32-33H 
32P InChIKey         InChI                1.02b UUMRCVIXZFKZAU-WGRAQTGDDB 
32P SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3 
32P SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3 
32P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN 
32P SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN 
# 
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 
32P "SYSTEMATIC NAME" ACDLabs              10.04 "3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate"  
32P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-[2-(5-aminopentylamino)-2-oxo-ethoxy]-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl] phenylmethanesulfonate" 
# 
