data_IN7
# 
_chem_comp.id                                    IN7 
_chem_comp.name                                  "[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-07 
_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                        374.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IN7 
_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        1B8Y 
_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 
IN7 C1   C1   C 0 1 Y N N 16.437 8.111  18.835 -1.090 -0.076 -0.177 C1   IN7 1  
IN7 C2   C2   C 0 1 Y N N 16.408 8.484  20.198 -1.482 -1.187 0.558  C2   IN7 2  
IN7 C3   C3   C 0 1 Y N N 15.900 7.609  21.162 -1.536 -1.116 1.936  C3   IN7 3  
IN7 C7   C7   C 0 1 N N N 18.007 9.230  15.615 0.152  -1.228 -3.423 C7   IN7 4  
IN7 C6   C6   C 0 1 Y N N 15.904 6.860  18.439 -0.754 1.102  0.475  C6   IN7 5  
IN7 O2   O2   O 0 1 N N N 15.064 3.873  21.582 -2.171 -0.880 4.743  O2   IN7 6  
IN7 C4   C4   C 0 1 Y N N 15.457 6.339  20.764 -1.201 0.058  2.583  C4   IN7 7  
IN7 C5   C5   C 0 1 Y N N 15.399 5.967  19.406 -0.816 1.168  1.853  C5   IN7 8  
IN7 O3   O3   O 0 1 N N N 11.828 7.358  21.489 3.832  0.375  4.995  O3   IN7 9  
IN7 S    S    S 0 1 N N N 15.020 5.220  22.064 -1.272 0.144  4.342  S    IN7 10 
IN7 C11  C11  C 0 1 N N N 18.583 10.551 16.106 0.536  0.133  -4.009 C11  IN7 11 
IN7 C13  C13  C 0 1 N N N 18.630 10.878 17.589 -0.497 1.174  -3.567 C13  IN7 12 
IN7 C15  C15  C 0 1 N N N 17.454 10.317 18.362 -0.591 1.172  -2.040 C15  IN7 13 
IN7 N1   N1   N 0 1 N N N 16.967 8.994  17.917 -1.033 -0.144 -1.571 N1   IN7 14 
IN7 C18  C18  C 0 1 N N N 16.852 8.725  16.473 0.024  -1.104 -1.903 C18  IN7 15 
IN7 C10  C10  C 0 1 Y N N 20.667 13.004 13.298 0.588  -0.108 -8.274 C10  IN7 16 
IN7 C12  C12  C 0 1 Y N N 21.251 12.738 14.549 1.734  0.249  -7.588 C12  IN7 17 
IN7 C14  C14  C 0 1 Y N N 20.546 11.945 15.480 1.717  0.327  -6.208 C14  IN7 18 
IN7 C16  C16  C 0 1 Y N N 19.270 11.432 15.151 0.554  0.048  -5.514 C16  IN7 19 
IN7 C17  C17  C 0 1 Y N N 18.677 11.729 13.901 -0.589 -0.314 -6.199 C17  IN7 20 
IN7 C19  C19  C 0 1 Y N N 19.387 12.512 12.965 -0.573 -0.388 -7.580 C19  IN7 21 
IN7 O1   O1   O 0 1 N N N 15.768 5.602  23.211 -1.406 1.524  4.656  O1   IN7 22 
IN7 N2   N2   N 0 1 N N N 13.427 5.473  22.658 0.212  -0.306 4.920  N2   IN7 23 
IN7 C8   C8   C 0 1 N N N 12.239 5.045  21.960 1.406  0.453  4.544  C8   IN7 24 
IN7 C9   C9   C 0 1 N N N 11.814 6.106  21.018 2.618  -0.158 5.198  C9   IN7 25 
IN7 O4   O4   O 0 1 N N N 11.515 5.816  19.915 2.496  -1.130 5.906  O4   IN7 26 
IN7 H2   H2   H 0 1 N N N 16.786 9.470  20.513 -1.744 -2.105 0.053  H2   IN7 27 
IN7 H3   H3   H 0 1 N N N 15.849 7.915  22.220 -1.841 -1.979 2.509  H3   IN7 28 
IN7 H71  1H7  H 0 1 N N N 17.704 9.301  14.544 -0.800 -1.550 -3.843 H71  IN7 29 
IN7 H72  2H7  H 0 1 N N N 18.805 8.456  15.528 0.924  -1.959 -3.665 H72  IN7 30 
IN7 H6   H6   H 0 1 N N N 15.882 6.579  17.372 -0.448 1.968  -0.093 H6   IN7 31 
IN7 H5   H5   H 0 1 N N N 14.967 4.997  19.106 -0.555 2.084  2.362  H5   IN7 32 
IN7 HO3  HO3  H 0 1 N N N 11.555 8.038  20.884 4.610  -0.017 5.414  HO3  IN7 33 
IN7 H11  H11  H 0 1 N N N 17.563 11.001 16.073 1.522  0.422  -3.646 H11  IN7 34 
IN7 H131 1H13 H 0 0 N N N 19.594 10.545 18.038 -1.469 0.924  -3.992 H131 IN7 35 
IN7 H132 2H13 H 0 0 N N N 18.722 11.977 17.749 -0.190 2.161  -3.912 H132 IN7 36 
IN7 H151 1H15 H 0 0 N N N 17.693 10.287 19.450 -1.306 1.930  -1.720 H151 IN7 37 
IN7 H152 2H15 H 0 0 N N N 16.614 11.050 18.362 0.387  1.398  -1.617 H152 IN7 38 
IN7 H181 1H18 H 0 0 N N N 15.886 9.126  16.086 0.971  -0.758 -1.487 H181 IN7 39 
IN7 H182 2H18 H 0 0 N N N 16.696 7.634  16.299 -0.222 -2.077 -1.480 H182 IN7 40 
IN7 H10  H10  H 0 1 N N N 21.223 13.610 12.563 0.601  -0.168 -9.352 H10  IN7 41 
IN7 H12  H12  H 0 1 N N N 22.246 13.144 14.796 2.642  0.467  -8.130 H12  IN7 42 
IN7 H14  H14  H 0 1 N N N 20.992 11.726 16.464 2.612  0.606  -5.672 H14  IN7 43 
IN7 H17  H17  H 0 1 N N N 17.668 11.353 13.658 -1.497 -0.532 -5.657 H17  IN7 44 
IN7 H19  H19  H 0 1 N N N 18.944 12.737 11.980 -1.468 -0.667 -8.116 H19  IN7 45 
IN7 HN2  HN2  H 0 1 N N N 13.327 6.471  22.839 0.290  -1.074 5.508  HN2  IN7 46 
IN7 H81  1H8  H 0 1 N N N 12.378 4.061  21.453 1.298  1.486  4.874  H81  IN7 47 
IN7 H82  2H8  H 0 1 N N N 11.422 4.749  22.658 1.527  0.428  3.461  H82  IN7 48 
# 
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 
IN7 C1  C2   DOUB Y N 1  
IN7 C1  C6   SING Y N 2  
IN7 C1  N1   SING N N 3  
IN7 C2  C3   SING Y N 4  
IN7 C2  H2   SING N N 5  
IN7 C3  C4   DOUB Y N 6  
IN7 C3  H3   SING N N 7  
IN7 C7  C11  SING N N 8  
IN7 C7  C18  SING N N 9  
IN7 C7  H71  SING N N 10 
IN7 C7  H72  SING N N 11 
IN7 C6  C5   DOUB Y N 12 
IN7 C6  H6   SING N N 13 
IN7 O2  S    DOUB N N 14 
IN7 C4  C5   SING Y N 15 
IN7 C4  S    SING N N 16 
IN7 C5  H5   SING N N 17 
IN7 O3  C9   SING N N 18 
IN7 O3  HO3  SING N N 19 
IN7 S   O1   DOUB N N 20 
IN7 S   N2   SING N N 21 
IN7 C11 C13  SING N N 22 
IN7 C11 C16  SING N N 23 
IN7 C11 H11  SING N N 24 
IN7 C13 C15  SING N N 25 
IN7 C13 H131 SING N N 26 
IN7 C13 H132 SING N N 27 
IN7 C15 N1   SING N N 28 
IN7 C15 H151 SING N N 29 
IN7 C15 H152 SING N N 30 
IN7 N1  C18  SING N N 31 
IN7 C18 H181 SING N N 32 
IN7 C18 H182 SING N N 33 
IN7 C10 C12  DOUB Y N 34 
IN7 C10 C19  SING Y N 35 
IN7 C10 H10  SING N N 36 
IN7 C12 C14  SING Y N 37 
IN7 C12 H12  SING N N 38 
IN7 C14 C16  DOUB Y N 39 
IN7 C14 H14  SING N N 40 
IN7 C16 C17  SING Y N 41 
IN7 C17 C19  DOUB Y N 42 
IN7 C17 H17  SING N N 43 
IN7 C19 H19  SING N N 44 
IN7 N2  C8   SING N N 45 
IN7 N2  HN2  SING N N 46 
IN7 C8  C9   SING N N 47 
IN7 C8  H81  SING N N 48 
IN7 C8  H82  SING N N 49 
IN7 C9  O4   DOUB N N 50 
# 
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 
IN7 SMILES           ACDLabs              10.04 O=C(O)CNS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3                                                                                           
IN7 InChI            InChI                1.02b InChI=1/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)/f/h22H 
IN7 InChIKey         InChI                1.02b GNSLACGSDSJAIQ-QWOVJGMICL                                                                                                               
IN7 SMILES_CANONICAL CACTVS               3.341 OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3                                                                                         
IN7 SMILES           CACTVS               3.341 OC(=O)CN[S](=O)(=O)c1ccc(cc1)N2CCC(CC2)c3ccccc3                                                                                         
IN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O                                                                                         
IN7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O                                                                                         
# 
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 
IN7 "SYSTEMATIC NAME" ACDLabs              10.04 N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine              
IN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]ethanoic acid" 
# 
