data_CT1
# 
_chem_comp.id                                    CT1 
_chem_comp.name                                  (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 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                        305.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CT1 
_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        2AUX 
_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 
CT1 C1   C1   C 0 1 N N N 13.329 60.221 73.616 -4.138 3.797  -0.322 C1   CT1 1  
CT1 C2   C2   C 0 1 N N N 12.976 61.713 73.670 -4.539 2.329  -0.484 C2   CT1 2  
CT1 C3   C3   C 0 1 N N N 13.117 62.238 75.141 -3.439 1.434  0.092  C3   CT1 3  
CT1 C4   C4   C 0 1 N N N 14.518 62.872 75.334 -3.840 -0.033 -0.070 C4   CT1 4  
CT1 O7   O7   O 0 1 N N N 16.832 63.610 76.465 -2.550 -3.176 -0.171 O7   CT1 5  
CT1 N8   N8   N 0 1 N N N 13.509 65.018 75.941 -1.518 -0.771 -0.285 N8   CT1 6  
CT1 C9   C9   C 0 1 N N N 12.635 65.568 76.795 -0.317 -1.027 0.271  C9   CT1 7  
CT1 O10  O10  O 0 1 N N N 12.520 65.116 77.914 -0.249 -1.389 1.429  O10  CT1 8  
CT1 O11  O11  O 0 1 N N N 11.893 66.609 76.411 0.807  -0.882 -0.456 O11  CT1 9  
CT1 C12  C12  C 0 1 N N R 11.012 67.089 77.436 2.100  -1.158 0.143  C12  CT1 10 
CT1 C13  C13  C 0 1 N N N 9.535  67.000 76.936 3.164  -0.275 -0.511 C13  CT1 11 
CT1 C14  C14  C 0 1 Y N N 9.145  65.558 76.579 2.880  1.171  -0.196 C14  CT1 12 
CT1 C15  C15  C 0 1 Y N N 8.567  64.738 77.540 2.080  1.918  -1.041 C15  CT1 13 
CT1 C16  C16  C 0 1 Y N N 8.213  63.430 77.212 1.816  3.243  -0.750 C16  CT1 14 
CT1 C17  C17  C 0 1 Y N N 8.441  62.947 75.928 2.358  3.824  0.381  C17  CT1 15 
CT1 C18  C18  C 0 1 Y N N 9.016  63.761 74.967 3.163  3.079  1.223  C18  CT1 16 
CT1 C19  C19  C 0 1 Y N N 9.369  65.066 75.289 3.423  1.752  0.934  C19  CT1 17 
CT1 C20  C20  C 0 1 N N N 11.338 68.590 77.711 2.457  -2.631 -0.071 C20  CT1 18 
CT1 C21  C21  C 0 1 N N N 11.435 69.329 76.386 1.392  -3.514 0.583  C21  CT1 19 
CT1 C22  C22  C 0 1 N N N 12.655 68.724 78.456 2.516  -2.929 -1.570 C22  CT1 20 
CT1 C6   C6   C 0 1 N N N 15.872 64.627 76.527 -3.187 -2.367 0.459  C6   CT1 21 
CT1 C5   C5   C 0 1 N N S 14.454 63.995 76.403 -2.740 -0.928 0.506  C5   CT1 22 
CT1 H11  1H1  H 0 1 N N N 12.539 59.639 74.114 -3.205 3.980  -0.855 H11  CT1 23 
CT1 H12A 2H1  H 0 0 N N N 14.287 60.052 74.129 -4.921 4.435  -0.733 H12A CT1 24 
CT1 H13  3H1  H 0 1 N N N 13.413 59.901 72.567 -4.004 4.022  0.736  H13  CT1 25 
CT1 H21  1H2  H 0 1 N N N 11.939 61.854 73.331 -5.472 2.146  0.048  H21  CT1 26 
CT1 H22  2H2  H 0 1 N N N 13.659 62.274 73.015 -4.673 2.104  -1.542 H22  CT1 27 
CT1 H31  1H3  H 0 1 N N N 12.996 61.399 75.842 -2.506 1.617  -0.440 H31  CT1 28 
CT1 H32  2H3  H 0 1 N N N 12.343 62.995 75.335 -3.305 1.660  1.150  H32  CT1 29 
CT1 H41  1H4  H 0 1 N N N 14.853 63.303 74.379 -4.773 -0.216 0.462  H41  CT1 30 
CT1 H42  2H4  H 0 1 N N N 15.224 62.096 75.665 -3.975 -0.259 -1.128 H42  CT1 31 
CT1 HN8  HN8  H 0 1 N N N 13.517 65.306 74.984 -1.572 -0.481 -1.210 HN8  CT1 32 
CT1 H12  H12  H 0 1 N N N 11.142 66.485 78.346 2.058  -0.946 1.211  H12  CT1 33 
CT1 H131 1H13 H 0 0 N N N 9.439  67.618 76.031 4.147  -0.545 -0.125 H131 CT1 34 
CT1 H132 2H13 H 0 0 N N N 8.869  67.360 77.734 3.145  -0.423 -1.591 H132 CT1 35 
CT1 H15  H15  H 0 1 N N N 8.392  65.113 78.538 1.656  1.464  -1.925 H15  CT1 36 
CT1 H16  H16  H 0 1 N N N 7.761  62.791 77.956 1.187  3.825  -1.408 H16  CT1 37 
CT1 H17  H17  H 0 1 N N N 8.168  61.932 75.679 2.154  4.860  0.607  H17  CT1 38 
CT1 H18  H18  H 0 1 N N N 9.190  63.383 73.970 3.587  3.532  2.106  H18  CT1 39 
CT1 H19  H19  H 0 1 N N N 9.818  65.702 74.541 4.052  1.170  1.592  H19  CT1 40 
CT1 H20  H20  H 0 1 N N N 10.537 69.020 78.330 3.428  -2.838 0.379  H20  CT1 41 
CT1 H211 1H21 H 0 0 N N N 10.562 69.082 75.764 1.647  -4.563 0.431  H211 CT1 42 
CT1 H212 2H21 H 0 0 N N N 12.355 69.026 75.864 1.351  -3.302 1.652  H212 CT1 43 
CT1 H213 3H21 H 0 0 N N N 11.458 70.413 76.571 0.422  -3.306 0.134  H213 CT1 44 
CT1 H221 1H22 H 0 0 N N N 12.786 67.861 79.126 3.274  -2.299 -2.036 H221 CT1 45 
CT1 H222 2H22 H 0 0 N N N 12.648 69.651 79.048 2.770  -3.978 -1.723 H222 CT1 46 
CT1 H223 3H22 H 0 0 N N N 13.484 68.756 77.734 1.545  -2.721 -2.020 H223 CT1 47 
CT1 H6   H6   H 0 1 N N N 16.081 65.680 76.642 -4.078 -2.673 0.988  H6   CT1 48 
CT1 H5   H5   H 0 1 N N N 14.130 63.596 77.376 -2.544 -0.643 1.539  H5   CT1 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 
CT1 C1  C2   SING N N 1  
CT1 C1  H11  SING N N 2  
CT1 C1  H12A SING N N 3  
CT1 C1  H13  SING N N 4  
CT1 C2  C3   SING N N 5  
CT1 C2  H21  SING N N 6  
CT1 C2  H22  SING N N 7  
CT1 C3  C4   SING N N 8  
CT1 C3  H31  SING N N 9  
CT1 C3  H32  SING N N 10 
CT1 C4  C5   SING N N 11 
CT1 C4  H41  SING N N 12 
CT1 C4  H42  SING N N 13 
CT1 O7  C6   DOUB N N 14 
CT1 N8  C9   SING N N 15 
CT1 N8  C5   SING N N 16 
CT1 N8  HN8  SING N N 17 
CT1 C9  O10  DOUB N N 18 
CT1 C9  O11  SING N N 19 
CT1 O11 C12  SING N N 20 
CT1 C12 C13  SING N N 21 
CT1 C12 C20  SING N N 22 
CT1 C12 H12  SING N N 23 
CT1 C13 C14  SING N N 24 
CT1 C13 H131 SING N N 25 
CT1 C13 H132 SING N N 26 
CT1 C14 C15  SING Y N 27 
CT1 C14 C19  DOUB Y N 28 
CT1 C15 C16  DOUB Y N 29 
CT1 C15 H15  SING N N 30 
CT1 C16 C17  SING Y N 31 
CT1 C16 H16  SING N N 32 
CT1 C17 C18  DOUB Y N 33 
CT1 C17 H17  SING N N 34 
CT1 C18 C19  SING Y N 35 
CT1 C18 H18  SING N N 36 
CT1 C19 H19  SING N N 37 
CT1 C20 C21  SING N N 38 
CT1 C20 C22  SING N N 39 
CT1 C20 H20  SING N N 40 
CT1 C21 H211 SING N N 41 
CT1 C21 H212 SING N N 42 
CT1 C21 H213 SING N N 43 
CT1 C22 H221 SING N N 44 
CT1 C22 H222 SING N N 45 
CT1 C22 H223 SING N N 46 
CT1 C6  C5   SING N N 47 
CT1 C6  H6   SING N N 48 
CT1 C5  H5   SING N N 49 
# 
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 
CT1 SMILES           ACDLabs              10.04 O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC                                                                                                                  
CT1 InChI            InChI                1.02b InChI=1/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1/f/h19H 
CT1 InChIKey         InChI                1.02b ZLZXUNHJWVLGTE-VOMHKGBGDR                                                                                                                           
CT1 SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O                                                                                                          
CT1 SMILES           CACTVS               3.341 CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O                                                                                                            
CT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C                                                                                                         
CT1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)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 
CT1 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-1-benzyl-2-methylpropyl [(1S)-1-formylpentyl]carbamate"           
CT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-methyl-1-phenyl-butan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate" 
# 
