data_CPX
# 
_chem_comp.id                                    CPX 
_chem_comp.name                                  N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-11 
_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                        446.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPX 
_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        1RTL 
_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 
CPX O27  O27  O 0 1 N N N 4.826  30.830 12.265 -3.927 0.862  1.214  O27  CPX 1  
CPX C17  C17  C 0 1 N N N 6.625  23.469 16.746 7.721  2.674  0.120  C17  CPX 2  
CPX C16  C16  C 0 1 N N N 5.302  22.885 16.304 7.658  1.610  -0.978 C16  CPX 3  
CPX C12  C12  C 0 1 N N N 6.537  22.611 15.488 6.390  2.360  -0.566 C12  CPX 4  
CPX C26  C26  C 0 1 N N N 5.802  31.463 11.792 -3.877 0.492  0.057  C26  CPX 5  
CPX N4   N4   N 0 1 N N N 6.245  32.749 11.929 -4.935 0.680  -0.757 N4   CPX 6  
CPX C29  C29  C 0 1 N N N 6.040  34.104 12.464 -6.145 1.329  -0.247 C29  CPX 7  
CPX C30  C30  C 0 1 N N N 7.202  34.678 13.424 -6.920 1.983  -1.404 C30  CPX 8  
CPX C32  C32  C 0 1 N N N 8.122  35.618 12.615 -8.306 1.306  -1.445 C32  CPX 9  
CPX C31  C31  C 0 1 N N N 7.497  35.750 11.219 -8.506 0.765  -0.008 C31  CPX 10 
CPX C28  C28  C 0 1 N N N 6.061  35.168 11.302 -7.087 0.277  0.375  C28  CPX 11 
CPX N3   N3   N 0 1 N N N 6.675  30.783 10.939 -2.764 -0.105 -0.412 N3   CPX 12 
CPX C13  C13  C 0 1 N N S 6.819  29.448 10.432 -1.614 -0.309 0.473  C13  CPX 13 
CPX C19  C19  C 0 1 N N N 7.607  29.719 9.135  -1.801 -1.607 1.261  C19  CPX 14 
CPX C22  C22  C 0 1 N N N 8.557  28.573 8.783  -0.669 -1.753 2.279  C22  CPX 15 
CPX C18  C18  C 0 1 N N N 6.586  30.085 8.069  -3.144 -1.570 1.993  C18  CPX 16 
CPX C14  C14  C 0 1 N N N 7.514  28.543 11.482 -0.356 -0.399 -0.352 C14  CPX 17 
CPX O15  O15  O 0 1 N N N 8.296  29.129 12.285 -0.396 -0.861 -1.472 O15  CPX 18 
CPX N2   N2   N 0 1 N N N 7.252  27.194 11.560 0.815  0.035  0.156  N2   CPX 19 
CPX C6   C6   C 0 1 N N R 7.858  26.397 12.596 2.132  -0.107 -0.483 C6   CPX 20 
CPX C8   C8   C 0 1 N N S 6.746  25.194 12.691 3.167  0.560  0.447  C8   CPX 21 
CPX C9   C9   C 0 1 N N N 5.758  25.787 12.026 2.302  1.531  1.293  C9   CPX 22 
CPX C7   C7   C 0 1 N N N 6.409  26.328 10.719 0.989  0.724  1.448  C7   CPX 23 
CPX N1   N1   N 0 1 N N N 6.267  24.676 14.057 4.169  1.298  -0.326 N1   CPX 24 
CPX C10  C10  C 0 1 N N N 6.834  23.407 14.234 5.359  1.601  0.229  C10  CPX 25 
CPX O11  O11  O 0 1 N N N 7.639  22.818 13.442 5.600  1.263  1.368  O11  CPX 26 
CPX C25  C25  C 0 1 N N N 9.243  26.084 12.889 2.475  -1.586 -0.668 C25  CPX 27 
CPX C24  C24  C 0 1 N N N 9.566  25.284 14.179 2.584  -2.330 0.638  C24  CPX 28 
CPX O5   O5   O 0 1 N N N 9.821  24.093 13.690 1.857  -3.267 0.862  O5   CPX 29 
CPX C23  C23  C 0 1 N N N 10.438 27.001 12.914 1.595  -2.298 -1.710 C23  CPX 30 
CPX C21  C21  C 0 1 N N N 10.907 26.614 11.536 2.868  -3.026 -2.172 C21  CPX 31 
CPX C20  C20  C 0 1 N N N 10.052 25.367 11.744 3.659  -1.830 -1.619 C20  CPX 32 
CPX H171 1H17 H 0 0 N N N 7.230  23.444 17.682 8.202  3.621  -0.125 H171 CPX 33 
CPX H172 2H17 H 0 0 N N N 7.001  24.492 16.984 7.851  2.331  1.146  H172 CPX 34 
CPX H161 1H16 H 0 0 N N N 4.295  23.309 16.081 7.747  0.567  -0.673 H161 CPX 35 
CPX H162 2H16 H 0 0 N N N 4.527  22.247 16.789 8.098  1.857  -1.944 H162 CPX 36 
CPX H12  H12  H 0 1 N N N 6.961  21.662 15.085 5.995  3.101  -1.262 H12  CPX 37 
CPX HN4  HN4  H 0 1 N N N 6.370  32.982 10.944 -4.895 0.386  -1.680 HN4  CPX 38 
CPX H29  H29  H 0 1 N N N 5.081  33.983 13.020 -5.881 2.081  0.497  H29  CPX 39 
CPX H301 1H30 H 0 0 N N N 7.772  33.863 13.929 -7.032 3.052  -1.222 H301 CPX 40 
CPX H302 2H30 H 0 0 N N N 6.790  35.173 14.334 -6.396 1.818  -2.345 H302 CPX 41 
CPX H321 1H32 H 0 0 N N N 9.185  35.282 12.592 -9.079 2.034  -1.690 H321 CPX 42 
CPX H322 2H32 H 0 0 N N N 8.297  36.600 13.114 -8.309 0.488  -2.165 H322 CPX 43 
CPX H311 1H31 H 0 0 N N N 8.114  35.279 10.418 -8.836 1.559  0.662  H311 CPX 44 
CPX H312 2H31 H 0 0 N N N 7.523  36.793 10.826 -9.214 -0.065 -0.003 H312 CPX 45 
CPX H281 1H28 H 0 0 N N N 5.281  35.956 11.422 -6.893 -0.707 -0.051 H281 CPX 46 
CPX H282 2H28 H 0 0 N N N 5.705  34.754 10.330 -6.971 0.255  1.459  H282 CPX 47 
CPX HN3  HN3  H 0 1 N N N 7.390  31.426 10.599 -2.724 -0.399 -1.335 HN3  CPX 48 
CPX H13  H13  H 0 1 N N N 5.883  28.879 10.226 -1.535 0.529  1.165  H13  CPX 49 
CPX H19  H19  H 0 1 N N N 8.311  30.577 9.248  -1.784 -2.454 0.575  H19  CPX 50 
CPX H221 1H22 H 0 0 N N N 8.013  27.601 8.728  -0.847 -2.632 2.898  H221 CPX 51 
CPX H222 2H22 H 0 0 N N N 9.127  28.769 7.845  0.280  -1.865 1.754  H222 CPX 52 
CPX H223 3H22 H 0 0 N N N 9.244  28.344 9.631  -0.632 -0.865 2.911  H223 CPX 53 
CPX H181 1H18 H 0 0 N N N 5.925  30.932 8.366  -3.161 -0.723 2.679  H181 CPX 54 
CPX H182 2H18 H 0 0 N N N 7.156  30.281 7.131  -3.951 -1.466 1.267  H182 CPX 55 
CPX H183 3H18 H 0 0 N N N 5.786  29.318 7.945  -3.277 -2.495 2.554  H183 CPX 56 
CPX H6   H6   H 0 1 N N N 8.114  27.106 13.418 2.124  0.396  -1.450 H6   CPX 57 
CPX H8   H8   H 0 1 N N N 7.175  24.236 12.315 3.645  -0.185 1.083  H8   CPX 58 
CPX H91  1H9  H 0 1 N N N 5.222  26.566 12.617 2.126  2.465  0.759  H91  CPX 59 
CPX H92  2H9  H 0 1 N N N 4.876  25.128 11.850 2.762  1.719  2.264  H92  CPX 60 
CPX H71  1H7  H 0 1 N N N 6.865  25.633 9.976  0.151  1.395  1.635  H71  CPX 61 
CPX H72  2H7  H 0 1 N N N 5.783  26.757 9.903  1.083  -0.002 2.255  H72  CPX 62 
CPX HN1  HN1  H 0 1 N N N 5.658  25.113 14.749 3.976  1.568  -1.237 HN1  CPX 63 
CPX H24  H24  H 0 1 N N N 9.607  25.521 15.256 3.313  -2.024 1.374  H24  CPX 64 
CPX H231 1H23 H 0 0 N N N 11.157 26.905 13.761 0.848  -2.959 -1.271 H231 CPX 65 
CPX H232 2H23 H 0 0 N N N 10.267 28.082 13.128 1.179  -1.626 -2.461 H232 CPX 66 
CPX H211 1H21 H 0 0 N N N 11.988 26.557 11.269 3.055  -3.958 -1.639 H211 CPX 67 
CPX H212 2H21 H 0 0 N N N 10.779 27.283 10.654 2.940  -3.135 -3.254 H212 CPX 68 
CPX H201 1H20 H 0 0 N N N 9.507  24.922 10.879 3.807  -1.031 -2.345 H201 CPX 69 
CPX H202 2H20 H 0 0 N N N 10.545 24.388 11.947 4.579  -2.114 -1.107 H202 CPX 70 
# 
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 
CPX O27 C26  DOUB N N 1  
CPX C17 C16  SING N N 2  
CPX C17 C12  SING N N 3  
CPX C17 H171 SING N N 4  
CPX C17 H172 SING N N 5  
CPX C16 C12  SING N N 6  
CPX C16 H161 SING N N 7  
CPX C16 H162 SING N N 8  
CPX C12 C10  SING N N 9  
CPX C12 H12  SING N N 10 
CPX C26 N4   SING N N 11 
CPX C26 N3   SING N N 12 
CPX N4  C29  SING N N 13 
CPX N4  HN4  SING N N 14 
CPX C29 C30  SING N N 15 
CPX C29 C28  SING N N 16 
CPX C29 H29  SING N N 17 
CPX C30 C32  SING N N 18 
CPX C30 H301 SING N N 19 
CPX C30 H302 SING N N 20 
CPX C32 C31  SING N N 21 
CPX C32 H321 SING N N 22 
CPX C32 H322 SING N N 23 
CPX C31 C28  SING N N 24 
CPX C31 H311 SING N N 25 
CPX C31 H312 SING N N 26 
CPX C28 H281 SING N N 27 
CPX C28 H282 SING N N 28 
CPX N3  C13  SING N N 29 
CPX N3  HN3  SING N N 30 
CPX C13 C19  SING N N 31 
CPX C13 C14  SING N N 32 
CPX C13 H13  SING N N 33 
CPX C19 C22  SING N N 34 
CPX C19 C18  SING N N 35 
CPX C19 H19  SING N N 36 
CPX C22 H221 SING N N 37 
CPX C22 H222 SING N N 38 
CPX C22 H223 SING N N 39 
CPX C18 H181 SING N N 40 
CPX C18 H182 SING N N 41 
CPX C18 H183 SING N N 42 
CPX C14 O15  DOUB N N 43 
CPX C14 N2   SING N N 44 
CPX N2  C6   SING N N 45 
CPX N2  C7   SING N N 46 
CPX C6  C8   SING N N 47 
CPX C6  C25  SING N N 48 
CPX C6  H6   SING N N 49 
CPX C8  C9   SING N N 50 
CPX C8  N1   SING N N 51 
CPX C8  H8   SING N N 52 
CPX C9  C7   SING N N 53 
CPX C9  H91  SING N N 54 
CPX C9  H92  SING N N 55 
CPX C7  H71  SING N N 56 
CPX C7  H72  SING N N 57 
CPX N1  C10  SING N N 58 
CPX N1  HN1  SING N N 59 
CPX C10 O11  DOUB N N 60 
CPX C25 C24  SING N N 61 
CPX C25 C23  SING N N 62 
CPX C25 C20  SING N N 63 
CPX C24 O5   DOUB N N 64 
CPX C24 H24  SING N N 65 
CPX C23 C21  SING N N 66 
CPX C23 H231 SING N N 67 
CPX C23 H232 SING N N 68 
CPX C21 C20  SING N N 69 
CPX C21 H211 SING N N 70 
CPX C21 H212 SING N N 71 
CPX C20 H201 SING N N 72 
CPX C20 H202 SING N N 73 
# 
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 
CPX SMILES           ACDLabs              10.04 O=C(N2C(C(NC(=O)C1CC1)CC2)C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C                                                                                                                                    
CPX InChI            InChI                1.02b InChI=1/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1/f/h25-27H 
CPX InChIKey         InChI                1.02b GCDRFILPPBOJLM-OUTYIPJHDD                                                                                                                                                                       
CPX SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H](NC(=O)C3CC3)[C@H]2C4(CCC4)C=O                                                                                                                          
CPX SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH]2C4(CCC4)C=O                                                                                                                             
CPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4                                                                                                                        
CPX SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3)NC(=O)NC4CCCC4                                                                                                                                      
# 
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 
CPX "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2R,3S)-1-[N-(cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide                        
CPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3S)-1-[(2S)-2-(cyclopentylcarbamoylamino)-3-methyl-butanoyl]-2-(1-methanoylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide 
# 
