data_902
# 
_chem_comp.id                                    902 
_chem_comp.name                                  "{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 Br N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        633.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     902 
_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        ? 
_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 
902 S1   S1   S  0 1 Y N N 44.892 13.710 0.473  1.464  5.465  -0.853 S1   902 1  
902 C2   C2   C  0 1 Y N N 44.935 15.081 1.446  0.705  5.910  -2.321 C2   902 2  
902 C3   C3   C  0 1 Y N N 45.782 14.840 2.538  -0.533 5.321  -2.463 C3   902 3  
902 C4   C4   C  0 1 Y N N 46.361 13.547 2.538  -0.861 4.494  -1.351 C4   902 4  
902 C5   C5   C  0 1 Y N N 45.934 12.776 1.407  0.137  4.480  -0.399 C5   902 5  
902 C6   C6   C  0 1 Y N N 44.187 16.318 1.149  1.328  6.822  -3.302 C6   902 6  
902 N7   N7   N  0 1 Y N N 43.704 16.598 -0.087 2.531  7.365  -3.117 N7   902 7  
902 N8   N8   N  0 1 Y N N 43.852 17.343 1.975  0.723  7.175  -4.468 N8   902 8  
902 C9   C9   C  0 1 Y N N 46.261 11.397 0.981  0.209  3.782  0.862  C9   902 9  
902 C10  C10  C  0 1 Y N N 47.587 10.886 1.062  0.757  2.501  0.921  C10  902 10 
902 C11  C11  C  0 1 Y N N 47.848 9.549  0.644  0.838  1.804  2.143  C11  902 11 
902 C12  C12  C  0 1 Y N N 46.777 8.711  0.158  0.348  2.437  3.302  C12  902 12 
902 C13  C13  C  0 1 Y N N 45.443 9.222  0.078  -0.200 3.718  3.242  C13  902 13 
902 C14  C14  C  0 1 Y N N 45.191 10.565 0.500  -0.270 4.391  2.022  C14  902 14 
902 BR19 BR19 BR 0 0 N N N 47.554 12.935 3.888  -2.493 3.545  -1.244 BR19 902 15 
902 O20  O20  O  0 1 N N N 46.039 15.807 3.574  -1.314 5.527  -3.541 O20  902 16 
902 C21  C21  C  0 1 N N N 47.317 16.466 3.463  -1.159 4.634  -4.652 C21  902 17 
902 C22  C22  C  0 1 N N N 47.704 17.229 4.746  -2.098 5.030  -5.757 C22  902 18 
902 O25  O25  O  0 1 N N N 46.934 17.273 5.705  -1.937 4.209  -6.825 O25  902 19 
902 O26  O26  O  0 1 N N N 48.795 17.789 4.782  -2.897 5.954  -5.721 O26  902 20 
902 N28  N28  N  0 1 N N N 49.147 9.108  0.749  1.380  0.533  2.201  N28  902 21 
902 C29  C29  C  0 1 N N N 49.576 7.911  1.493  1.896  -0.169 1.049  C29  902 22 
902 C30  C30  C  0 1 N N N 48.994 7.816  2.923  2.888  -1.258 1.465  C30  902 23 
902 C31  C31  C  0 1 N N N 49.336 6.429  3.498  2.196  -2.460 2.105  C31  902 24 
902 N32  N32  N  0 1 N N N 50.782 6.067  3.390  1.160  -2.993 1.173  N32  902 25 
902 C33  C33  C  0 1 N N N 51.582 6.550  2.219  0.116  -1.978 0.852  C33  902 26 
902 C34  C34  C  0 1 N N N 51.106 7.890  1.607  0.766  -0.759 0.199  C34  902 27 
902 S44  S44  S  0 1 N N N 51.468 5.105  4.545  0.567  -4.556 1.556  S44  902 28 
902 O45  O45  O  0 1 N N N 50.680 5.225  5.732  1.690  -5.453 1.707  O45  902 29 
902 O46  O46  O  0 1 N N N 52.862 5.492  4.634  -0.539 -4.860 0.676  O46  902 30 
902 C47  C47  C  0 1 N N N 51.421 3.393  4.057  -0.089 -4.220 3.169  C47  902 31 
902 C48  C48  C  0 1 Y N N 51.942 2.485  5.149  -0.673 -5.494 3.698  C48  902 32 
902 C51  C51  C  0 1 Y N N 51.021 1.975  6.127  0.123  -6.366 4.435  C51  902 33 
902 C52  C52  C  0 1 Y N N 51.494 1.114  7.166  -0.420 -7.552 4.927  C52  902 34 
902 C53  C53  C  0 1 Y N N 52.889 0.772  7.214  -1.758 -7.862 4.681  C53  902 35 
902 C54  C54  C  0 1 Y N N 53.819 1.277  6.242  -2.552 -6.985 3.942  C54  902 36 
902 C55  C55  C  0 1 Y N N 53.341 2.140  5.201  -2.008 -5.798 3.449  C55  902 37 
902 N61  N61  N  0 1 Y N N 43.163 18.260 1.249  1.570  7.992  -5.082 N61  902 38 
902 N62  N62  N  0 1 Y N N 43.070 17.798 -0.031 2.619  8.074  -4.252 N62  902 39 
902 H10  H10  H  0 1 N N N 48.388 11.506 1.437  1.132  2.022  0.019  H10  902 40 
902 H12  H12  H  0 1 N N N 46.984 7.695  -0.146 0.396  1.922  4.258  H12  902 41 
902 H13  H13  H  0 1 N N N 44.640 8.604  -0.295 -0.573 4.191  4.146  H13  902 42 
902 H14  H14  H  0 1 N N N 44.186 10.959 0.457  -0.701 5.389  1.992  H14  902 43 
902 H211 1H21 H  0 0 N N N 48.085 15.704 3.266  -0.128 4.706  -5.008 H211 902 44 
902 H212 2H21 H  0 0 N N N 47.246 17.199 2.646  -1.375 3.615  -4.322 H212 902 45 
902 HO25 HO25 H  0 0 N N N 47.327 17.781 6.405  -2.538 4.446  -7.564 HO25 902 46 
902 HN28 HN28 H  0 0 N N N 49.431 8.933  -0.194 1.419  0.064  3.097  HN28 902 47 
902 H29  H29  H  0 1 N N N 49.193 7.054  0.919  2.431  0.570  0.442  H29  902 48 
902 H301 1H30 H  0 0 N N N 49.433 8.601  3.557  3.632  -0.853 2.161  H301 902 49 
902 H302 2H30 H  0 0 N N N 47.903 7.954  2.896  3.433  -1.597 0.574  H302 902 50 
902 H311 1H31 H  0 0 N N N 49.064 6.426  4.564  2.943  -3.237 2.299  H311 902 51 
902 H312 2H31 H  0 0 N N N 48.775 5.689  2.908  1.731  -2.184 3.058  H312 902 52 
902 H331 1H33 H  0 0 N N N 51.519 5.783  1.433  -0.417 -1.693 1.767  H331 902 53 
902 H332 2H33 H  0 0 N N N 52.602 6.725  2.592  -0.608 -2.411 0.154  H332 902 54 
902 H341 1H34 H  0 0 N N N 51.545 8.006  0.605  1.179  -1.059 -0.772 H341 902 55 
902 H342 2H34 H  0 0 N N N 51.428 8.715  2.259  -0.001 -0.000 0.001  H342 902 56 
902 H471 1H47 H  0 0 N N N 50.379 3.117  3.836  0.725  -3.851 3.799  H471 902 57 
902 H472 2H47 H  0 0 N N N 52.063 3.270  3.172  -0.843 -3.433 3.074  H472 902 58 
902 H51  H51  H  0 1 N N N 49.975 2.241  6.077  1.167  -6.133 4.632  H51  902 59 
902 H52  H52  H  0 1 N N N 50.811 0.725  7.906  0.198  -8.235 5.502  H52  902 60 
902 H53  H53  H  0 1 N N N 53.246 0.121  7.998  -2.181 -8.786 5.064  H53  902 61 
902 H54  H54  H  0 1 N N N 54.864 1.010  6.295  -3.593 -7.226 3.750  H54  902 62 
902 H55  H55  H  0 1 N N N 54.025 2.529  4.461  -2.634 -5.121 2.875  H55  902 63 
902 HN62 HN62 H  0 0 N N N 42.616 18.260 -0.793 3.431  8.642  -4.468 HN62 902 64 
# 
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 
902 S1  C5   SING Y N 1  
902 S1  C2   SING Y N 2  
902 C2  C6   SING N N 3  
902 C2  C3   DOUB Y N 4  
902 C3  C4   SING Y N 5  
902 C3  O20  SING N N 6  
902 C4  C5   DOUB Y N 7  
902 C4  BR19 SING N N 8  
902 C5  C9   SING N N 9  
902 C6  N7   DOUB Y N 10 
902 C6  N8   SING Y N 11 
902 N7  N62  SING Y N 12 
902 N8  N61  DOUB Y N 13 
902 C9  C14  DOUB Y N 14 
902 C9  C10  SING Y N 15 
902 C10 C11  DOUB Y N 16 
902 C10 H10  SING N N 17 
902 C11 C12  SING Y N 18 
902 C11 N28  SING N N 19 
902 C12 C13  DOUB Y N 20 
902 C12 H12  SING N N 21 
902 C13 C14  SING Y N 22 
902 C13 H13  SING N N 23 
902 C14 H14  SING N N 24 
902 O20 C21  SING N N 25 
902 C21 C22  SING N N 26 
902 C21 H211 SING N N 27 
902 C21 H212 SING N N 28 
902 C22 O26  DOUB N N 29 
902 C22 O25  SING N N 30 
902 O25 HO25 SING N N 31 
902 N28 C29  SING N N 32 
902 N28 HN28 SING N N 33 
902 C29 C34  SING N N 34 
902 C29 C30  SING N N 35 
902 C29 H29  SING N N 36 
902 C30 C31  SING N N 37 
902 C30 H301 SING N N 38 
902 C30 H302 SING N N 39 
902 C31 N32  SING N N 40 
902 C31 H311 SING N N 41 
902 C31 H312 SING N N 42 
902 N32 C33  SING N N 43 
902 N32 S44  SING N N 44 
902 C33 C34  SING N N 45 
902 C33 H331 SING N N 46 
902 C33 H332 SING N N 47 
902 C34 H341 SING N N 48 
902 C34 H342 SING N N 49 
902 S44 C47  SING N N 50 
902 S44 O46  DOUB N N 51 
902 S44 O45  DOUB N N 52 
902 C47 C48  SING N N 53 
902 C47 H471 SING N N 54 
902 C47 H472 SING N N 55 
902 C48 C55  DOUB Y N 56 
902 C48 C51  SING Y N 57 
902 C51 C52  DOUB Y N 58 
902 C51 H51  SING N N 59 
902 C52 C53  SING Y N 60 
902 C52 H52  SING N N 61 
902 C53 C54  DOUB Y N 62 
902 C53 H53  SING N N 63 
902 C54 C55  SING Y N 64 
902 C54 H54  SING N N 65 
902 C55 H55  SING N N 66 
902 N61 N62  SING Y N 67 
902 N62 HN62 SING N N 68 
# 
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 
902 SMILES           ACDLabs              10.04 O=S(=O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)c3nnnn3)CC4)Cc5ccccc5 
902 InChI            InChI                1.02b 
InChI=1/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31)/f/h30,33H 
902 InChIKey         InChI                1.02b XUNHAAXAXQCMHA-UHBIVWOUCU 
902 SMILES_CANONICAL CACTVS               3.341 OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3 
902 SMILES           CACTVS               3.341 OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3 
902 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br 
902 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br 
# 
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 
902 "SYSTEMATIC NAME" ACDLabs              10.04 "{[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid"                 
902 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-bromo-5-[3-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]phenyl]-2-(2H-1,2,3,4-tetrazol-5-yl)thiophen-3-yl]oxyethanoic acid" 
# 
