data_SC7
# 
_chem_comp.id                                    SC7 
_chem_comp.name                                  "N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H43 F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-26 
_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                        559.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QP8 
_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 
SC7 F1   F1   F 0 1 N N N 26.798 11.102 18.930 1.111  -5.309 0.744  F1   SC7 1  
SC7 F2   F2   F 0 1 N N N 22.698 13.469 18.463 -1.684 -3.213 -2.456 F2   SC7 2  
SC7 C1   C1   C 0 1 Y N N 26.890 15.538 24.501 -4.021 1.754  -1.044 C1   SC7 3  
SC7 C2   C2   C 0 1 Y N N 27.041 14.358 23.724 -3.968 0.591  -0.272 C2   SC7 4  
SC7 C3   C3   C 0 1 Y N N 25.896 13.554 23.411 -2.735 0.023  0.042  C3   SC7 5  
SC7 C4   C4   C 0 1 Y N N 24.608 13.945 23.870 -1.563 0.621  -0.415 C4   SC7 6  
SC7 C5   C5   C 0 1 Y N N 24.457 15.135 24.636 -1.630 1.784  -1.186 C5   SC7 7  
SC7 C6   C6   C 0 1 Y N N 25.598 15.926 24.952 -2.855 2.341  -1.495 C6   SC7 8  
SC7 C7   C7   C 0 1 N N N 28.372 13.944 23.296 -5.217 -0.036 0.210  C7   SC7 9  
SC7 N1   N1   N 0 1 N N N 28.634 13.735 21.975 -6.174 0.722  0.782  N1   SC7 10 
SC7 O1   O1   O 0 1 N N N 29.247 13.773 24.141 -5.381 -1.234 0.090  O1   SC7 11 
SC7 C8   C8   C 0 1 N N N 29.980 13.297 21.631 -6.030 2.179  0.820  C8   SC7 12 
SC7 C9   C9   C 0 1 N N N 27.681 13.931 20.886 -7.359 0.087  1.366  C9   SC7 13 
SC7 C10  C10  C 0 1 N N N 28.248 15.003 19.946 -7.045 -0.361 2.795  C10  SC7 14 
SC7 C11  C11  C 0 1 N N N 28.874 16.206 20.711 -8.283 -1.023 3.404  C11  SC7 15 
SC7 C12  C12  C 0 1 N N N 29.933 11.814 21.164 -6.853 2.803  -0.308 C12  SC7 16 
SC7 C13  C13  C 0 1 N N N 29.085 10.899 22.066 -6.587 4.309  -0.361 C13  SC7 17 
SC7 C14  C14  C 0 1 N N N 25.425 17.155 25.753 -2.920 3.596  -2.327 C14  SC7 18 
SC7 C15  C15  C 0 1 N N N 23.428 13.154 23.543 -0.250 0.025  -0.086 C15  SC7 19 
SC7 O2   O2   O 0 1 N N N 22.320 13.655 23.400 -0.193 -0.987 0.585  O2   SC7 20 
SC7 N2   N2   N 0 1 N N N 23.659 11.824 23.412 0.883  0.604  -0.530 N2   SC7 21 
SC7 C16  C16  C 0 1 N N S 22.554 10.914 23.053 2.183  0.014  -0.203 C16  SC7 22 
SC7 C17  C17  C 0 1 N N R 22.035 10.093 24.262 3.261  1.099  -0.248 C17  SC7 23 
SC7 O3   O3   O 0 1 N N N 21.019 9.166  23.819 3.392  1.586  -1.585 O3   SC7 24 
SC7 C18  C18  C 0 1 N N N 23.040 9.980  21.922 2.517  -1.079 -1.220 C18  SC7 25 
SC7 C19  C19  C 0 1 Y N N 23.641 10.789 20.788 1.525  -2.205 -1.091 C19  SC7 26 
SC7 C20  C20  C 0 1 Y N N 24.984 10.560 20.379 1.776  -3.251 -0.223 C20  SC7 27 
SC7 C21  C21  C 0 1 Y N N 25.545 11.319 19.311 0.865  -4.287 -0.104 C21  SC7 28 
SC7 C22  C22  C 0 1 Y N N 24.768 12.310 18.657 -0.298 -4.274 -0.854 C22  SC7 29 
SC7 C23  C23  C 0 1 Y N N 23.430 12.537 19.071 -0.549 -3.226 -1.723 C23  SC7 30 
SC7 C24  C24  C 0 1 Y N N 22.863 11.782 20.130 0.361  -2.189 -1.837 C24  SC7 31 
SC7 C25  C25  C 0 1 N N R 21.404 10.975 25.331 4.596  0.511  0.214  C25  SC7 32 
SC7 C26  C26  C 0 1 N N N 20.192 11.747 24.767 5.674  1.596  0.169  C26  SC7 33 
SC7 C27  C27  C 0 1 N N S 19.393 12.441 25.854 7.004  1.009  0.651  C27  SC7 34 
SC7 C28  C28  C 0 1 N N N 19.017 11.457 26.958 6.823  0.450  2.065  C28  SC7 35 
SC7 C29  C29  C 0 1 N N N 20.256 10.786 27.532 5.712  -0.602 2.055  C29  SC7 36 
SC7 N3   N3   N 0 1 N N N 20.996 10.093 26.442 4.461  0.010  1.587  N3   SC7 37 
SC7 O4   O4   O 0 1 N N N 18.235 12.988 25.236 8.001  2.032  0.665  O4   SC7 38 
SC7 C30  C30  C 0 1 N N N 17.445 13.697 26.174 9.327  1.555  0.428  C30  SC7 39 
SC7 C31  C31  C 0 1 N N N 16.412 14.505 25.383 10.306 2.730  0.466  C31  SC7 40 
SC7 H1   H1   H 0 1 N N N 27.753 16.138 24.748 -4.976 2.193  -1.292 H1   SC7 41 
SC7 H3   H3   H 0 1 N N N 26.011 12.653 22.827 -2.689 -0.876 0.639  H3   SC7 42 
SC7 H5   H5   H 0 1 N N N 23.478 15.438 24.977 -0.722 2.248  -1.542 H5   SC7 43 
SC7 H81  1H8  H 0 1 N N N 30.376 13.926 20.820 -6.385 2.554  1.780  H81  SC7 44 
SC7 H82  2H8  H 0 1 N N N 30.633 13.386 22.512 -4.980 2.443  0.693  H82  SC7 45 
SC7 H91  1H9  H 0 1 N N N 27.538 12.988 20.338 -8.182 0.801  1.381  H91  SC7 46 
SC7 H92  2H9  H 0 1 N N N 26.707 14.250 21.285 -7.640 -0.779 0.767  H92  SC7 47 
SC7 H101 1H10 H 0 0 N N N 29.030 14.542 19.326 -6.222 -1.075 2.779  H101 SC7 48 
SC7 H102 2H10 H 0 0 N N N 27.415 15.390 19.341 -6.765 0.505  3.394  H102 SC7 49 
SC7 H111 1H11 H 0 0 N N N 29.022 15.933 21.766 -8.059 -1.342 4.422  H111 SC7 50 
SC7 H112 2H11 H 0 0 N N N 29.844 16.463 20.260 -9.106 -0.310 3.420  H112 SC7 51 
SC7 H113 3H11 H 0 0 N N N 28.199 17.072 20.647 -8.564 -1.889 2.805  H113 SC7 52 
SC7 H121 1H12 H 0 0 N N N 29.500 11.790 20.153 -6.570 2.350  -1.258 H121 SC7 53 
SC7 H122 2H12 H 0 0 N N N 30.964 11.434 21.201 -7.913 2.628  -0.123 H122 SC7 54 
SC7 H131 1H13 H 0 0 N N N 28.883 9.953  21.543 -7.174 4.753  -1.165 H131 SC7 55 
SC7 H132 2H13 H 0 0 N N N 29.633 10.693 22.997 -6.870 4.762  0.589  H132 SC7 56 
SC7 H133 3H13 H 0 0 N N N 28.133 11.398 22.302 -5.527 4.484  -0.545 H133 SC7 57 
SC7 H141 1H14 H 0 0 N N N 25.382 16.894 26.821 -2.892 4.468  -1.673 H141 SC7 58 
SC7 H142 2H14 H 0 0 N N N 26.274 17.831 25.575 -2.069 3.625  -3.008 H142 SC7 59 
SC7 H143 3H14 H 0 0 N N N 24.490 17.655 25.460 -3.846 3.603  -2.902 H143 SC7 60 
SC7 HN2  HN2  H 0 1 N N N 24.579 11.460 23.559 0.837  1.412  -1.065 HN2  SC7 61 
SC7 H16  H16  H 0 1 N N N 21.701 11.519 22.712 2.145  -0.419 0.797  H16  SC7 62 
SC7 H17  H17  H 0 1 N N N 22.906 9.574  24.689 2.978  1.920  0.412  H17  SC7 63 
SC7 HO3  HO3  H 0 1 N N N 20.438 8.963  24.543 3.643  0.908  -2.227 HO3  SC7 64 
SC7 H181 1H18 H 0 0 N N N 23.804 9.296  22.322 2.468  -0.665 -2.227 H181 SC7 65 
SC7 H182 2H18 H 0 0 N N N 22.182 9.409  21.537 3.522  -1.456 -1.031 H182 SC7 66 
SC7 H20  H20  H 0 1 N N N 25.579 9.810  20.878 2.684  -3.261 0.362  H20  SC7 67 
SC7 H22  H22  H 0 1 N N N 25.192 12.888 17.849 -1.010 -5.082 -0.762 H22  SC7 68 
SC7 H24  H24  H 0 1 N N N 21.843 11.961 20.436 0.164  -1.369 -2.511 H24  SC7 69 
SC7 H25  H25  H 0 1 N N N 22.125 11.729 25.681 4.879  -0.309 -0.446 H25  SC7 70 
SC7 H261 1H26 H 0 0 N N N 20.559 12.508 24.063 5.785  1.957  -0.854 H261 SC7 71 
SC7 H262 2H26 H 0 0 N N N 19.530 11.021 24.273 5.385  2.423  0.818  H262 SC7 72 
SC7 H27  H27  H 0 1 N N N 19.986 13.237 26.328 7.313  0.208  -0.021 H27  SC7 73 
SC7 H281 1H28 H 0 0 N N N 18.500 12.001 27.762 7.755  -0.008 2.397  H281 SC7 74 
SC7 H282 2H28 H 0 0 N N N 18.362 10.683 26.532 6.552  1.259  2.744  H282 SC7 75 
SC7 H291 1H29 H 0 0 N N N 20.906 11.546 27.990 5.990  -1.417 1.386  H291 SC7 76 
SC7 H292 2H29 H 0 0 N N N 19.955 10.052 28.295 5.571  -0.991 3.063  H292 SC7 77 
SC7 HN3  HN3  H 0 1 N N N 20.399 9.383  26.068 4.162  0.743  2.212  HN3  SC7 78 
SC7 H301 1H30 H 0 0 N N N 16.939 12.994 26.852 9.596  0.832  1.199  H301 SC7 79 
SC7 H302 2H30 H 0 0 N N N 18.072 14.362 26.785 9.371  1.076  -0.550 H302 SC7 80 
SC7 H311 1H31 H 0 0 N N N 15.534 14.699 26.017 11.318 2.366  0.285  H311 SC7 81 
SC7 H312 2H31 H 0 0 N N N 16.856 15.461 25.070 10.037 3.452  -0.305 H312 SC7 82 
SC7 H313 3H31 H 0 0 N N N 16.104 13.935 24.494 10.262 3.208  1.444  H313 SC7 83 
# 
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 
SC7 F1  C21  SING N N 1  
SC7 F2  C23  SING N N 2  
SC7 C1  C2   SING Y N 3  
SC7 C1  C6   DOUB Y N 4  
SC7 C1  H1   SING N N 5  
SC7 C2  C7   SING N N 6  
SC7 C2  C3   DOUB Y N 7  
SC7 C3  C4   SING Y N 8  
SC7 C3  H3   SING N N 9  
SC7 C4  C15  SING N N 10 
SC7 C4  C5   DOUB Y N 11 
SC7 C5  C6   SING Y N 12 
SC7 C5  H5   SING N N 13 
SC7 C6  C14  SING N N 14 
SC7 C7  N1   SING N N 15 
SC7 C7  O1   DOUB N N 16 
SC7 N1  C9   SING N N 17 
SC7 N1  C8   SING N N 18 
SC7 C8  C12  SING N N 19 
SC7 C8  H81  SING N N 20 
SC7 C8  H82  SING N N 21 
SC7 C9  C10  SING N N 22 
SC7 C9  H91  SING N N 23 
SC7 C9  H92  SING N N 24 
SC7 C10 C11  SING N N 25 
SC7 C10 H101 SING N N 26 
SC7 C10 H102 SING N N 27 
SC7 C11 H111 SING N N 28 
SC7 C11 H112 SING N N 29 
SC7 C11 H113 SING N N 30 
SC7 C12 C13  SING N N 31 
SC7 C12 H121 SING N N 32 
SC7 C12 H122 SING N N 33 
SC7 C13 H131 SING N N 34 
SC7 C13 H132 SING N N 35 
SC7 C13 H133 SING N N 36 
SC7 C14 H141 SING N N 37 
SC7 C14 H142 SING N N 38 
SC7 C14 H143 SING N N 39 
SC7 C15 O2   DOUB N N 40 
SC7 C15 N2   SING N N 41 
SC7 N2  C16  SING N N 42 
SC7 N2  HN2  SING N N 43 
SC7 C16 C18  SING N N 44 
SC7 C16 C17  SING N N 45 
SC7 C16 H16  SING N N 46 
SC7 C17 O3   SING N N 47 
SC7 C17 C25  SING N N 48 
SC7 C17 H17  SING N N 49 
SC7 O3  HO3  SING N N 50 
SC7 C18 C19  SING N N 51 
SC7 C18 H181 SING N N 52 
SC7 C18 H182 SING N N 53 
SC7 C19 C24  DOUB Y N 54 
SC7 C19 C20  SING Y N 55 
SC7 C20 C21  DOUB Y N 56 
SC7 C20 H20  SING N N 57 
SC7 C21 C22  SING Y N 58 
SC7 C22 C23  DOUB Y N 59 
SC7 C22 H22  SING N N 60 
SC7 C23 C24  SING Y N 61 
SC7 C24 H24  SING N N 62 
SC7 C25 C26  SING N N 63 
SC7 C25 N3   SING N N 64 
SC7 C25 H25  SING N N 65 
SC7 C26 C27  SING N N 66 
SC7 C26 H261 SING N N 67 
SC7 C26 H262 SING N N 68 
SC7 C27 O4   SING N N 69 
SC7 C27 C28  SING N N 70 
SC7 C27 H27  SING N N 71 
SC7 C28 C29  SING N N 72 
SC7 C28 H281 SING N N 73 
SC7 C28 H282 SING N N 74 
SC7 C29 N3   SING N N 75 
SC7 C29 H291 SING N N 76 
SC7 C29 H292 SING N N 77 
SC7 N3  HN3  SING N N 78 
SC7 O4  C30  SING N N 79 
SC7 C30 C31  SING N N 80 
SC7 C30 H301 SING N N 81 
SC7 C30 H302 SING N N 82 
SC7 C31 H311 SING N N 83 
SC7 C31 H312 SING N N 84 
SC7 C31 H313 SING N N 85 
# 
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 
SC7 SMILES           ACDLabs              10.04 O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3 
SC7 InChI            InChI                1.02b 
InChI=1/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1/f/h35H 
SC7 InChIKey         InChI                1.02b JWYOKBPWLVCFKU-YZJRWKGBDS 
SC7 SMILES_CANONICAL CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)OCC 
SC7 SMILES           CACTVS               3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CCN3)OCC 
SC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)OCC)O)C 
SC7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CCN3)OCC)O)C 
# 
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 
SC7 "SYSTEMATIC NAME" ACDLabs              10.04 "N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide"         
SC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-2-yl]-1-hydroxy-propan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide" 
# 
