data_3CC
# 
_chem_comp.id                                    3CC 
_chem_comp.name                                  N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-04 
_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                        338.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CC 
_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        2QO8 
_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 
3CC C1   C1   C 0 1 Y N N -4.136 2.546  15.098 -2.984 0.800  0.025  C1   3CC 1  
3CC C2   C2   C 0 1 Y N N -5.378 2.427  15.741 -3.997 -0.139 0.012  C2   3CC 2  
3CC C3   C3   C 0 1 Y N N -6.337 3.480  15.711 -3.690 -1.486 0.050  C3   3CC 3  
3CC C4   C4   C 0 1 Y N N -6.041 4.668  15.024 -2.370 -1.891 0.100  C4   3CC 4  
3CC C5   C5   C 0 1 Y N N -3.847 3.765  14.401 -1.660 0.396  0.070  C5   3CC 5  
3CC C6   C6   C 0 1 Y N N -4.828 4.793  14.392 -1.353 -0.951 0.114  C6   3CC 6  
3CC C7   C7   C 0 1 N N N -4.281 5.906  13.618 0.149  -1.133 0.158  C7   3CC 7  
3CC C8   C8   C 0 1 N N R -3.209 5.353  12.824 0.710  0.243  0.577  C8   3CC 8  
3CC C9   C9   C 0 1 N N N -2.664 4.222  13.629 -0.385 1.212  0.093  C9   3CC 9  
3CC S1   S1   S 0 1 N N N -5.820 0.951  16.635 -5.679 0.380  -0.051 S1   3CC 10 
3CC O1   O1   O 0 1 N N N -5.271 1.078  17.954 -6.449 -0.684 0.491  O1   3CC 11 
3CC O2   O2   O 0 1 N N N -7.249 0.809  16.501 -5.711 1.704  0.466  O2   3CC 12 
3CC N1   N1   N 0 1 N N N -5.146 -0.306 15.984 -6.098 0.493  -1.650 N1   3CC 13 
3CC N2   N2   N 0 1 N N N -2.159 6.377  12.529 1.985  0.512  -0.094 N2   3CC 14 
3CC C10  C10  C 0 1 N N N -2.319 7.495  11.764 3.137  0.071  0.448  C10  3CC 15 
3CC O3   O3   O 0 1 N N N -3.447 7.651  11.282 3.129  -0.470 1.533  O3   3CC 16 
3CC C11  C11  C 0 1 N N N -1.201 8.559  11.466 4.436  0.248  -0.296 C11  3CC 17 
3CC C12  C12  C 0 1 N N N -0.533 9.094  12.775 5.127  1.526  0.182  C12  3CC 18 
3CC C13  C13  C 0 1 N N N -1.475 9.602  13.893 6.381  1.773  -0.659 C13  3CC 19 
3CC C14  C14  C 0 1 N N N -0.866 9.386  15.282 7.072  3.052  -0.181 C14  3CC 20 
3CC C15  C15  C 0 1 N N N -0.139 7.969  10.465 5.345  -0.953 -0.029 C15  3CC 21 
3CC C16  C16  C 0 1 N N N -0.671 7.311  9.166  4.715  -2.213 -0.629 C16  3CC 22 
3CC C17  C17  C 0 1 N N N -0.659 8.281  7.978  5.680  -3.389 -0.473 C17  3CC 23 
3CC H1   H1   H 0 1 N N N -3.417 1.741  15.128 -3.225 1.852  -0.004 H1   3CC 24 
3CC H3   H3   H 0 1 N N N -7.286 3.365  16.214 -4.480 -2.222 0.040  H3   3CC 25 
3CC H4   H4   H 0 1 N N N -6.759 5.474  14.993 -2.131 -2.944 0.130  H4   3CC 26 
3CC H71  1H7  H 0 1 N N N -3.902 6.693  14.286 0.418  -1.890 0.894  H71  3CC 27 
3CC H72  2H7  H 0 1 N N N -5.051 6.369  12.984 0.526  -1.412 -0.826 H72  3CC 28 
3CC H8   H8   H 0 1 N N N -3.567 5.013  11.841 0.820  0.303  1.659  H8   3CC 29 
3CC H91  1H9  H 0 1 N N N -2.262 3.423  12.989 -0.159 1.568  -0.912 H91  3CC 30 
3CC H92  2H9  H 0 1 N N N -1.818 4.515  14.268 -0.478 2.052  0.781  H92  3CC 31 
3CC HN11 1HN1 H 0 0 N N N -5.002 -0.140 15.008 -5.446 0.284  -2.337 HN11 3CC 32 
3CC HN12 2HN1 H 0 0 N N N -4.266 -0.478 16.426 -6.994 0.767  -1.898 HN12 3CC 33 
3CC HN2  HN2  H 0 1 N N N -1.255 6.228  12.930 1.999  1.008  -0.927 HN2  3CC 34 
3CC H11  H11  H 0 1 N N N -1.679 9.427  10.988 4.235  0.321  -1.365 H11  3CC 35 
3CC H121 1H12 H 0 0 N N N 0.051  8.264  13.200 4.445  2.370  0.074  H121 3CC 36 
3CC H122 2H12 H 0 0 N N N 0.046  9.976  12.463 5.407  1.418  1.230  H122 3CC 37 
3CC H131 1H13 H 0 0 N N N -1.651 10.678 13.747 7.063  0.930  -0.551 H131 3CC 38 
3CC H132 2H13 H 0 0 N N N -2.416 9.036  13.836 6.101  1.882  -1.707 H132 3CC 39 
3CC H141 1H14 H 0 0 N N N 0.230  9.334  15.199 7.352  2.943  0.867  H141 3CC 40 
3CC H142 2H14 H 0 0 N N N -1.144 10.224 15.939 7.966  3.228  -0.780 H142 3CC 41 
3CC H143 3H14 H 0 0 N N N -1.246 8.445  15.706 6.391  3.895  -0.289 H143 3CC 42 
3CC H151 1H15 H 0 0 N N N 0.419  7.194  11.011 6.319  -0.781 -0.487 H151 3CC 43 
3CC H152 2H15 H 0 0 N N N 0.448  8.836  10.127 5.467  -1.085 1.046  H152 3CC 44 
3CC H161 1H16 H 0 0 N N N -1.706 6.981  9.339  3.783  -2.435 -0.109 H161 3CC 45 
3CC H162 2H16 H 0 0 N N N -0.012 6.465  8.920  4.511  -2.048 -1.687 H162 3CC 46 
3CC H171 1H17 H 0 0 N N N -0.656 9.316  8.349  5.232  -4.286 -0.900 H171 3CC 47 
3CC H172 2H17 H 0 0 N N N 0.242  8.107  7.372  6.612  -3.166 -0.992 H172 3CC 48 
3CC H173 3H17 H 0 0 N N N -1.554 8.116  7.361  5.885  -3.554 0.585  H173 3CC 49 
# 
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 
3CC C17 C16  SING Y N 1  
3CC C16 C15  SING N N 2  
3CC C15 C11  SING N N 3  
3CC O3  C10  DOUB Y N 4  
3CC C11 C10  SING N N 5  
3CC C11 C12  SING Y N 6  
3CC C10 N2   SING N N 7  
3CC N2  C8   SING Y N 8  
3CC C12 C13  SING Y N 9  
3CC C8  C7   SING Y N 10 
3CC C8  C9   SING N N 11 
3CC C7  C6   SING N N 12 
3CC C9  C5   SING N N 13 
3CC C13 C14  SING N N 14 
3CC C6  C5   DOUB N N 15 
3CC C6  C4   SING N N 16 
3CC C5  C1   SING N N 17 
3CC C4  C3   DOUB N N 18 
3CC C1  C2   DOUB N N 19 
3CC C3  C2   SING N N 20 
3CC C2  S1   SING N N 21 
3CC N1  S1   SING N N 22 
3CC O2  S1   DOUB N N 23 
3CC S1  O1   DOUB N N 24 
3CC C1  H1   SING N N 25 
3CC C3  H3   SING N N 26 
3CC C4  H4   SING N N 27 
3CC C7  H71  SING N N 28 
3CC C7  H72  SING N N 29 
3CC C8  H8   SING N N 30 
3CC C9  H91  SING N N 31 
3CC C9  H92  SING N N 32 
3CC N1  HN11 SING N N 33 
3CC N1  HN12 SING N N 34 
3CC N2  HN2  SING N N 35 
3CC C11 H11  SING N N 36 
3CC C12 H121 SING N N 37 
3CC C12 H122 SING N N 38 
3CC C13 H131 SING N N 39 
3CC C13 H132 SING N N 40 
3CC C14 H141 SING N N 41 
3CC C14 H142 SING N N 42 
3CC C14 H143 SING N N 43 
3CC C15 H151 SING N N 44 
3CC C15 H152 SING N N 45 
3CC C16 H161 SING N N 46 
3CC C16 H162 SING N N 47 
3CC C17 H171 SING N N 48 
3CC C17 H172 SING N N 49 
3CC C17 H173 SING 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 
3CC SMILES           ACDLabs              10.04 O=S(=O)(c1ccc2c(c1)CC(NC(=O)C(CCC)CCC)C2)N                                                                                                                           
3CC InChI            InChI                1.02b InChI=1/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1/f/h19H,18H2 
3CC InChIKey         InChI                1.02b XBYJCVDSFWJBSM-MIFZCTCDDY                                                                                                                                            
3CC SMILES_CANONICAL CACTVS               3.341 CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)[S](N)(=O)=O                                                                                                                      
3CC SMILES           CACTVS               3.341 CCCC(CCC)C(=O)N[CH]1Cc2ccc(cc2C1)[S](N)(=O)=O                                                                                                                        
3CC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)S(=O)(=O)N                                                                                                                        
3CC SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(CCC)C(=O)NC1Cc2ccc(cc2C1)S(=O)(=O)N                                                                                                                             
# 
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 
3CC "SYSTEMATIC NAME" ACDLabs              10.04 2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide 
3CC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide 
# 
