data_CT2
# 
_chem_comp.id                                    CT2 
_chem_comp.name                                  1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-02 
_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                        317.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CT2 
_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        2AUZ 
_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 
CT2 C1   C1   C 0 1 N N N 71.931 -11.360 130.403 4.662  -3.437 -0.560 C1   CT2 1  
CT2 C2   C2   C 0 1 N N N 73.327 -11.524 130.998 4.927  -1.933 -0.658 C2   CT2 2  
CT2 C3   C3   C 0 1 N N N 73.364 -10.895 132.404 3.753  -1.167 -0.045 C3   CT2 3  
CT2 C4   C4   C 0 1 N N N 74.666 -10.061 132.564 4.018  0.336  -0.143 C4   CT2 4  
CT2 C5   C5   C 0 1 N N S 74.941 -9.825  134.042 2.844  1.102  0.470  C5   CT2 5  
CT2 N8   N8   N 0 1 N N N 74.024 -8.862  134.519 1.638  0.868  -0.328 N8   CT2 6  
CT2 C9   C9   C 0 1 N N N 73.203 -9.147  135.517 0.421  0.991  0.238  C9   CT2 7  
CT2 O10  O10  O 0 1 N N N 73.299 -10.243 136.099 0.324  1.295  1.410  O10  CT2 8  
CT2 O11  O11  O 0 1 N N N 72.232 -8.217  135.848 -0.687 0.776  -0.496 O11  CT2 9  
CT2 C12  C12  C 0 1 N N N 71.655 -8.324  137.169 -1.998 1.017  0.081  C12  CT2 10 
CT2 C13  C13  C 0 1 N N N 70.620 -9.533  137.262 -2.261 0.045  1.233  C13  CT2 11 
CT2 C14  C14  C 0 1 Y N N 69.596 -9.464  136.126 -2.297 -1.365 0.702  C14  CT2 12 
CT2 C15  C15  C 0 1 Y N N 69.841 -10.125 134.926 -3.500 -1.928 0.316  C15  CT2 13 
CT2 C16  C16  C 0 1 Y N N 68.910 -10.065 133.886 -3.532 -3.219 -0.175 C16  CT2 14 
CT2 C17  C17  C 0 1 Y N N 67.730 -9.340  134.047 -2.364 -3.952 -0.271 C17  CT2 15 
CT2 C18  C18  C 0 1 Y N N 67.480 -8.681  135.241 -1.162 -3.391 0.120  C18  CT2 16 
CT2 C19  C19  C 0 1 Y N N 68.412 -8.741  136.285 -1.129 -2.098 0.607  C19  CT2 17 
CT2 C20  C20  C 0 1 N N N 72.753 -8.454  138.237 -2.113 2.476  0.569  C20  CT2 18 
CT2 C21  C21  C 0 1 N N N 73.003 -7.062  138.792 -2.774 3.270  -0.572 C21  CT2 19 
CT2 C22  C22  C 0 1 N N N 71.887 -6.146  138.258 -3.038 2.265  -1.713 C22  CT2 20 
CT2 C23  C23  C 0 1 N N N 70.937 -7.009  137.452 -3.098 0.890  -1.002 C23  CT2 21 
CT2 C6   C6   C 0 1 N N N 76.376 -9.266  134.228 3.159  2.576  0.486  C6   CT2 22 
CT2 O7   O7   O 0 1 N N N 77.282 -10.001 133.391 2.449  3.351  -0.109 O7   CT2 23 
CT2 H11  1H1  H 0 1 N N N 71.710 -12.214 129.745 5.499  -3.983 -0.997 H11  CT2 24 
CT2 H12  2H1  H 0 1 N N N 71.888 -10.428 129.821 4.552  -3.719 0.487  H12  CT2 25 
CT2 H13  3H1  H 0 1 N N N 71.189 -11.321 131.214 3.747  -3.681 -1.101 H13  CT2 26 
CT2 H21  1H2  H 0 1 N N N 74.062 -11.021 130.352 5.842  -1.690 -0.118 H21  CT2 27 
CT2 H22  2H2  H 0 1 N N N 73.572 -12.594 131.069 5.038  -1.651 -1.705 H22  CT2 28 
CT2 H31  1H3  H 0 1 N N N 73.343 -11.691 133.163 2.839  -1.411 -0.585 H31  CT2 29 
CT2 H32  2H3  H 0 1 N N N 72.490 -10.240 132.536 3.643  -1.449 1.002  H32  CT2 30 
CT2 H41  1H4  H 0 1 N N N 74.546 -9.093  132.055 4.933  0.580  0.398  H41  CT2 31 
CT2 H42  2H4  H 0 1 N N N 75.509 -10.609 132.118 4.129  0.618  -1.190 H42  CT2 32 
CT2 H5   H5   H 0 1 N N N 74.839 -10.773 134.591 2.677  0.756  1.490  H5   CT2 33 
CT2 HN8  HN8  H 0 1 N N N 73.995 -7.955  134.098 1.716  0.625  -1.264 HN8  CT2 34 
CT2 H131 1H13 H 0 0 N N N 70.086 -9.467  138.222 -1.466 0.134  1.973  H131 CT2 35 
CT2 H132 2H13 H 0 0 N N N 71.171 -10.482 137.190 -3.218 0.283  1.697  H132 CT2 36 
CT2 H15  H15  H 0 1 N N N 70.755 -10.687 134.798 -4.412 -1.355 0.391  H15  CT2 37 
CT2 H16  H16  H 0 1 N N N 69.104 -10.580 132.957 -4.471 -3.657 -0.481 H16  CT2 38 
CT2 H17  H17  H 0 1 N N N 67.011 -9.292  133.242 -2.389 -4.962 -0.652 H17  CT2 39 
CT2 H18  H18  H 0 1 N N N 66.565 -8.121  135.366 -0.249 -3.963 0.045  H18  CT2 40 
CT2 H19  H19  H 0 1 N N N 68.215 -8.227  137.214 -0.190 -1.660 0.912  H19  CT2 41 
CT2 H201 1H20 H 0 0 N N N 73.673 -8.872  137.802 -2.732 2.523  1.464  H201 CT2 42 
CT2 H202 2H20 H 0 0 N N N 72.426 -9.131  139.040 -1.122 2.879  0.778  H202 CT2 43 
CT2 H211 1H21 H 0 0 N N N 73.991 -6.692  138.479 -3.715 3.701  -0.230 H211 CT2 44 
CT2 H212 2H21 H 0 0 N N N 72.983 -7.083  139.892 -2.104 4.058  -0.916 H212 CT2 45 
CT2 H221 1H22 H 0 0 N N N 72.309 -5.347  137.631 -3.987 2.484  -2.201 H221 CT2 46 
CT2 H222 2H22 H 0 0 N N N 71.352 -5.673  139.095 -2.222 2.286  -2.435 H222 CT2 47 
CT2 H231 1H23 H 0 0 N N N 70.004 -7.186  138.007 -2.864 0.085  -1.698 H231 CT2 48 
CT2 H232 2H23 H 0 0 N N N 70.674 -6.508  136.509 -4.075 0.735  -0.544 H232 CT2 49 
CT2 H6   H6   H 0 1 N N N 76.650 -8.453  134.883 4.019  2.939  1.028  H6   CT2 50 
# 
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 
CT2 C1  C2   SING N N 1  
CT2 C1  H11  SING N N 2  
CT2 C1  H12  SING N N 3  
CT2 C1  H13  SING N N 4  
CT2 C2  C3   SING N N 5  
CT2 C2  H21  SING N N 6  
CT2 C2  H22  SING N N 7  
CT2 C3  C4   SING N N 8  
CT2 C3  H31  SING N N 9  
CT2 C3  H32  SING N N 10 
CT2 C4  C5   SING N N 11 
CT2 C4  H41  SING N N 12 
CT2 C4  H42  SING N N 13 
CT2 C5  N8   SING N N 14 
CT2 C5  C6   SING N N 15 
CT2 C5  H5   SING N N 16 
CT2 N8  C9   SING N N 17 
CT2 N8  HN8  SING N N 18 
CT2 C9  O10  DOUB N N 19 
CT2 C9  O11  SING N N 20 
CT2 O11 C12  SING N N 21 
CT2 C12 C13  SING N N 22 
CT2 C12 C20  SING N N 23 
CT2 C12 C23  SING N N 24 
CT2 C13 C14  SING N N 25 
CT2 C13 H131 SING N N 26 
CT2 C13 H132 SING N N 27 
CT2 C14 C15  SING Y N 28 
CT2 C14 C19  DOUB Y N 29 
CT2 C15 C16  DOUB Y N 30 
CT2 C15 H15  SING N N 31 
CT2 C16 C17  SING Y N 32 
CT2 C16 H16  SING N N 33 
CT2 C17 C18  DOUB Y N 34 
CT2 C17 H17  SING N N 35 
CT2 C18 C19  SING Y N 36 
CT2 C18 H18  SING N N 37 
CT2 C19 H19  SING N N 38 
CT2 C20 C21  SING N N 39 
CT2 C20 H201 SING N N 40 
CT2 C20 H202 SING N N 41 
CT2 C21 C22  SING N N 42 
CT2 C21 H211 SING N N 43 
CT2 C21 H212 SING N N 44 
CT2 C22 C23  SING N N 45 
CT2 C22 H221 SING N N 46 
CT2 C22 H222 SING N N 47 
CT2 C23 H231 SING N N 48 
CT2 C23 H232 SING N N 49 
CT2 C6  O7   DOUB N N 50 
CT2 C6  H6   SING N N 51 
# 
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 
CT2 SMILES           ACDLabs              10.04 O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC                                                                                                                   
CT2 InChI            InChI                1.02b InChI=1/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1/f/h20H 
CT2 InChIKey         InChI                1.02b ONABDOMWRCXLPX-QAOFEZSFDV                                                                                                                             
CT2 SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O                                                                                                               
CT2 SMILES           CACTVS               3.341 CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O                                                                                                                
CT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2                                                                                                              
CT2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2                                                                                                                   
# 
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 
CT2 "SYSTEMATIC NAME" ACDLabs              10.04 "1-benzylcyclopentyl [(1S)-1-formylpentyl]carbamate"              
CT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-(phenylmethyl)cyclopentyl] N-[(2S)-1-oxohexan-2-yl]carbamate" 
# 
