data_ABX
# 
_chem_comp.id                                    ABX 
_chem_comp.name                                  5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-18 
_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                        300.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABX 
_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        1XOE 
_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 
ABX C1   C1   C 0 1 N N R 24.436 16.807 63.316 -0.050 1.284  -0.344 C1   ABX 1  
ABX C2   C2   C 0 1 N N R 25.578 17.801 63.009 -0.139 -0.037 0.449  C2   ABX 2  
ABX N1   N1   N 0 1 N N N 25.559 18.742 64.149 -1.475 -0.611 0.188  N1   ABX 3  
ABX C3   C3   C 0 1 N N R 24.228 18.677 64.769 -2.195 0.278  -0.749 C3   ABX 4  
ABX C4   C4   C 0 1 N N N 23.386 17.666 63.996 -1.537 1.668  -0.560 C4   ABX 5  
ABX C5   C5   C 0 1 N N N 23.596 20.083 64.777 -3.659 0.339  -0.398 C5   ABX 6  
ABX O1   O1   O 0 1 N N N 22.371 20.106 65.307 -4.542 0.827  -1.283 O1   ABX 7  
ABX O2   O2   O 0 1 N N N 24.157 21.038 64.343 -4.039 -0.053 0.681  O2   ABX 8  
ABX N2   N2   N 0 1 N N N 26.924 16.212 61.642 2.253  -0.351 0.045  N2   ABX 9  
ABX C6   C6   C 0 1 N N N 27.255 14.888 61.771 3.230  -0.710 -0.810 C6   ABX 10 
ABX C7   C7   C 0 1 N N N 27.125 14.064 60.493 4.608  -0.115 -0.673 C7   ABX 11 
ABX O3   O3   O 0 1 N N N 27.621 14.372 62.809 3.001  -1.513 -1.690 O3   ABX 12 
ABX C8   C8   C 0 1 N N S 26.980 17.160 62.777 0.946  -1.010 -0.017 C8   ABX 13 
ABX C9   C9   C 0 1 N N N 27.711 18.448 62.295 0.951  -2.240 0.892  C9   ABX 14 
ABX C10  C10  C 0 1 N N N 29.193 18.114 61.978 -0.350 -3.022 0.701  C10  ABX 15 
ABX C11  C11  C 0 1 N N N 29.760 19.156 60.985 -0.452 -3.497 -0.750 C11  ABX 16 
ABX C12  C12  C 0 1 N N N 30.036 18.115 63.268 -0.360 -4.233 1.636  C12  ABX 17 
ABX C13  C13  C 0 1 N N N 23.835 16.105 62.082 0.662  2.341  0.459  C13  ABX 18 
ABX O4   O4   O 0 1 N N N 23.345 16.655 61.131 1.108  2.073  1.550  O4   ABX 19 
ABX O5   O5   O 0 1 N N N 23.839 14.783 62.263 0.801  3.581  -0.036 O5   ABX 20 
ABX C14  C14  C 0 1 N N N 23.285 13.902 61.275 1.487  4.600  0.738  C14  ABX 21 
ABX H1   H1   H 0 1 N N N 24.820 15.962 63.934 0.450  1.127  -1.300 H1   ABX 22 
ABX H2   H2   H 0 1 N N N 25.402 18.301 62.028 -0.024 0.165  1.514  H2   ABX 23 
ABX HN1  HN1  H 0 1 N N N 25.824 19.690 63.883 -1.324 -1.482 -0.298 HN1  ABX 24 
ABX H3   H3   H 0 1 N N N 24.293 18.340 65.830 -2.066 -0.067 -1.775 H3   ABX 25 
ABX H41  1H4  H 0 1 N N N 22.649 17.102 64.614 -1.941 2.175  0.316  H41  ABX 26 
ABX H42  2H4  H 0 1 N N N 22.632 18.115 63.308 -1.657 2.281  -1.454 H42  ABX 27 
ABX HO1  HO1  H 0 1 N N N 21.982 20.973 65.312 -5.482 0.866  -1.057 HO1  ABX 28 
ABX HN2  HN2  H 0 1 N N N 26.637 16.491 60.704 2.414  0.344  0.702  HN2  ABX 29 
ABX H71  1H7  H 0 1 N N N 27.717 14.531 59.672 4.622  0.580  0.167  H71  ABX 30 
ABX H72  2H7  H 0 1 N N N 27.394 12.987 60.598 5.332  -0.910 -0.499 H72  ABX 31 
ABX H73  3H7  H 0 1 N N N 26.097 14.165 60.073 4.866  0.418  -1.589 H73  ABX 32 
ABX H8   H8   H 0 1 N N N 27.415 16.604 63.640 0.742  -1.317 -1.043 H8   ABX 33 
ABX H91  1H9  H 0 1 N N N 27.615 19.285 63.025 1.798  -2.877 0.636  H91  ABX 34 
ABX H92  2H9  H 0 1 N N N 27.193 18.928 61.432 1.036  -1.924 1.932  H92  ABX 35 
ABX H10  H10  H 0 1 N N N 29.240 17.098 61.522 -1.198 -2.377 0.932  H10  ABX 36 
ABX H111 1H11 H 0 0 N N N 29.634 20.201 61.355 0.351  -4.205 -0.957 H111 ABX 37 
ABX H112 2H11 H 0 0 N N N 30.825 18.916 60.757 -1.415 -3.982 -0.907 H112 ABX 38 
ABX H113 3H11 H 0 0 N N N 29.141 19.237 60.061 -0.363 -2.641 -1.419 H113 ABX 39 
ABX H121 1H12 H 0 0 N N N 29.613 17.430 64.040 -0.288 -3.894 2.670  H121 ABX 40 
ABX H122 2H12 H 0 0 N N N 31.101 17.875 63.040 -1.288 -4.789 1.500  H122 ABX 41 
ABX H123 3H12 H 0 0 N N N 29.938 19.075 63.826 0.488  -4.877 1.405  H123 ABX 42 
ABX H141 1H14 H 0 0 N N N 23.780 14.120 60.300 0.965  4.751  1.683  H141 ABX 43 
ABX H142 2H14 H 0 0 N N N 23.288 12.797 61.426 2.510  4.279  0.935  H142 ABX 44 
ABX H143 3H14 H 0 0 N N N 22.236 14.221 61.075 1.501  5.535  0.177  H143 ABX 45 
# 
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 
ABX C1  C2   SING N N 1  
ABX C1  C4   SING N N 2  
ABX C1  C13  SING N N 3  
ABX C1  H1   SING N N 4  
ABX C2  N1   SING N N 5  
ABX C2  C8   SING N N 6  
ABX C2  H2   SING N N 7  
ABX N1  C3   SING N N 8  
ABX N1  HN1  SING N N 9  
ABX C3  C4   SING N N 10 
ABX C3  C5   SING N N 11 
ABX C3  H3   SING N N 12 
ABX C4  H41  SING N N 13 
ABX C4  H42  SING N N 14 
ABX C5  O1   SING N N 15 
ABX C5  O2   DOUB N N 16 
ABX O1  HO1  SING N N 17 
ABX N2  C6   SING N N 18 
ABX N2  C8   SING N N 19 
ABX N2  HN2  SING N N 20 
ABX C6  C7   SING N N 21 
ABX C6  O3   DOUB N N 22 
ABX C7  H71  SING N N 23 
ABX C7  H72  SING N N 24 
ABX C7  H73  SING N N 25 
ABX C8  C9   SING N N 26 
ABX C8  H8   SING N N 27 
ABX C9  C10  SING N N 28 
ABX C9  H91  SING N N 29 
ABX C9  H92  SING N N 30 
ABX C10 C11  SING N N 31 
ABX C10 C12  SING N N 32 
ABX C10 H10  SING N N 33 
ABX C11 H111 SING N N 34 
ABX C11 H112 SING N N 35 
ABX C11 H113 SING N N 36 
ABX C12 H121 SING N N 37 
ABX C12 H122 SING N N 38 
ABX C12 H123 SING N N 39 
ABX C13 O4   DOUB N N 40 
ABX C13 O5   SING N N 41 
ABX O5  C14  SING N N 42 
ABX C14 H141 SING N N 43 
ABX C14 H142 SING N N 44 
ABX C14 H143 SING N N 45 
# 
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 
ABX SMILES           ACDLabs              10.04 O=C(NC(C1NC(C(=O)O)CC1C(=O)OC)CC(C)C)C                                                                                                                  
ABX InChI            InChI                1.02b InChI=1/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1/f/h15,18H 
ABX InChIKey         InChI                1.02b OXAVBPLKPVSWSQ-YOTQZOJRDT                                                                                                                               
ABX SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O                                                                                                
ABX SMILES           CACTVS               3.341 COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC(C)=O)C(O)=O                                                                                                      
ABX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C                                                                                             
ABX SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=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 
ABX "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5R)-5-[(1S)-1-(acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)-D-proline                     
ABX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5R)-5-[(1S)-1-acetamido-3-methyl-butyl]-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid" 
# 
