data_REY
# 
_chem_comp.id                                    REY 
_chem_comp.name                                  GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-14 
_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                        303.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REY 
_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        1IKI 
_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 
REY C1   C1   C 0  1 N N N 20.204 -16.184 38.420 0.535  0.872  -0.089 C1   REY 1  
REY C2   C2   C 0  1 N N N 21.327 -16.882 37.660 -0.841 0.329  0.302  C2   REY 2  
REY C3   C3   C 0  1 N N N 19.559 -15.114 37.576 1.607  -0.170 0.240  C3   REY 3  
REY C4   C4   C 0  1 N N N 22.253 -15.768 37.138 -1.912 1.371  -0.027 C4   REY 4  
REY C5   C5   C 0  1 N N N 18.181 -14.726 38.142 2.962  0.365  -0.145 C5   REY 5  
REY N1   N1   N 0  1 N N N 17.664 -13.692 37.456 4.064  -0.385 0.055  N1   REY 6  
REY O1   O1   O 0  1 N N N 17.666 -15.261 39.093 3.061  1.471  -0.634 O1   REY 7  
REY C6   C6   C 0  1 N N R 16.527 -12.839 37.746 5.381  0.135  -0.319 C6   REY 8  
REY C7   C7   C 0  1 N N N 15.561 -13.102 36.615 6.442  -0.541 0.510  C7   REY 9  
REY C8   C8   C 0  1 N N N 15.947 -13.086 39.115 5.638  -0.145 -1.801 C8   REY 10 
REY O2   O2   O 0  1 N N N 15.383 -12.210 35.754 7.734  -0.221 0.339  O2   REY 11 
REY C9   C9   C 0  1 N N S 23.713 -16.240 36.861 -3.288 0.828  0.364  C9   REY 12 
REY N3   N3   N 0  1 N N N 24.486 -16.564 38.017 -3.609 -0.334 -0.469 N3   REY 13 
REY C10  C10  C 0  1 N N N 24.391 -15.054 36.146 -4.328 1.898  0.155  C10  REY 14 
REY C11  C11  C 0  1 N N N 24.834 -17.833 38.322 -4.472 -1.267 -0.020 C11  REY 15 
REY C12  C12  C 0  1 N N N 25.446 -18.010 39.684 -4.802 -2.462 -0.876 C12  REY 16 
REY O3   O3   O 0  1 N N N 24.618 -18.747 37.561 -4.984 -1.144 1.073  O3   REY 17 
REY N4   N4   N 1  1 N N N 26.065 -19.348 39.744 -5.759 -3.323 -0.168 N4   REY 18 
REY O4   O4   O 0  1 N N N 24.186 -14.975 34.953 -4.897 1.994  -0.920 O4   REY 19 
REY O5   O5   O -1 1 N N N 25.072 -14.263 36.780 -4.601 2.668  1.060  O5   REY 20 
REY O6   O6   O 0  1 N N N 14.999 -14.215 36.559 6.130  -1.372 1.330  O6   REY 21 
REY HC11 1HC1 H 0  0 N N N 20.630 -15.712 39.318 0.736  1.788  0.468  HC11 REY 22 
REY HC12 2HC1 H 0  0 N N N 19.443 -16.929 38.695 0.552  1.085  -1.157 HC12 REY 23 
REY HC21 1HC2 H 0  0 N N N 20.931 -17.490 36.834 -1.041 -0.587 -0.254 HC21 REY 24 
REY HC22 2HC2 H 0  0 N N N 21.879 -17.562 38.325 -0.857 0.116  1.371  HC22 REY 25 
REY HC31 1HC3 H 0  0 N N N 19.425 -15.503 36.556 1.406  -1.085 -0.316 HC31 REY 26 
REY HC32 2HC3 H 0  0 N N N 20.207 -14.225 37.568 1.590  -0.383 1.309  HC32 REY 27 
REY HC41 1HC4 H 0  0 N N N 22.306 -14.999 37.923 -1.712 2.286  0.530  HC41 REY 28 
REY HC42 2HC4 H 0  0 N N N 21.833 -15.390 36.195 -1.896 1.584  -1.096 HC42 REY 29 
REY HN1  HN1  H 0  1 N N N 18.142 -13.475 36.605 3.984  -1.269 0.446  HN1  REY 30 
REY HC6  HC6  H 0  1 N N N 16.803 -11.775 37.792 5.412  1.210  -0.142 HC6  REY 31 
REY HC81 1HC8 H 0  0 N N N 15.386 -14.032 39.110 6.618  0.242  -2.080 HC81 REY 32 
REY HC82 2HC8 H 0  0 N N N 15.271 -12.260 39.381 5.608  -1.220 -1.979 HC82 REY 33 
REY HC83 3HC8 H 0  0 N N N 16.760 -13.146 39.853 4.871  0.344  -2.402 HC83 REY 34 
REY HO2  HO2  H 0  1 N N N 14.777 -12.524 35.093 8.415  -0.654 0.871  HO2  REY 35 
REY HC9  HC9  H 0  1 N N N 23.664 -17.174 36.282 -3.278 0.531  1.413  HC9  REY 36 
REY HN3  HN3  H 0  1 N N N 24.780 -15.825 38.623 -3.200 -0.432 -1.343 HN3  REY 37 
REY H121 1H12 H 0  0 N N N 24.673 -17.916 40.461 -5.242 -2.126 -1.815 H121 REY 38 
REY H122 2H12 H 0  0 N N N 26.210 -17.237 39.854 -3.891 -3.024 -1.083 H122 REY 39 
REY HN41 1HN4 H 0  0 N N N 25.463 -19.971 40.244 -5.352 -3.634 0.701  HN41 REY 40 
REY HN42 2HN4 H 0  0 N N N 26.946 -19.287 40.213 -6.602 -2.803 0.023  HN42 REY 41 
REY HN43 3HN4 H 0  0 N N N 26.205 -19.693 38.816 -5.980 -4.123 -0.741 HN43 REY 42 
# 
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 
REY C1  C2   SING N N 1  
REY C1  C3   SING N N 2  
REY C1  HC11 SING N N 3  
REY C1  HC12 SING N N 4  
REY C2  C4   SING N N 5  
REY C2  HC21 SING N N 6  
REY C2  HC22 SING N N 7  
REY C3  C5   SING N N 8  
REY C3  HC31 SING N N 9  
REY C3  HC32 SING N N 10 
REY C4  C9   SING N N 11 
REY C4  HC41 SING N N 12 
REY C4  HC42 SING N N 13 
REY C5  N1   SING N N 14 
REY C5  O1   DOUB N N 15 
REY N1  C6   SING N N 16 
REY N1  HN1  SING N N 17 
REY C6  C7   SING N N 18 
REY C6  C8   SING N N 19 
REY C6  HC6  SING N N 20 
REY C7  O2   SING N N 21 
REY C7  O6   DOUB N N 22 
REY C8  HC81 SING N N 23 
REY C8  HC82 SING N N 24 
REY C8  HC83 SING N N 25 
REY O2  HO2  SING N N 26 
REY C9  N3   SING N N 27 
REY C9  C10  SING N N 28 
REY C9  HC9  SING N N 29 
REY N3  C11  SING N N 30 
REY N3  HN3  SING N N 31 
REY C10 O4   DOUB N N 32 
REY C10 O5   SING N N 33 
REY C11 C12  SING N N 34 
REY C11 O3   DOUB N N 35 
REY C12 N4   SING N N 36 
REY C12 H121 SING N N 37 
REY C12 H122 SING N N 38 
REY N4  HN41 SING N N 39 
REY N4  HN42 SING N N 40 
REY N4  HN43 SING N N 41 
# 
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 
REY SMILES           ACDLabs              10.04 O=C(NC(C(=O)O)C)CCCCC(C([O-])=O)NC(=O)C[NH3+]                                                                                                               
REY InChI            InChI                1.02b InChI=1/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1/f/h13-15,18H 
REY InChIKey         InChI                1.02b ZMQJQOKNTYQVHO-JRLPSILTDS                                                                                                                                   
REY SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O                                                                                                      
REY SMILES           CACTVS               3.341 C[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O                                                                                                         
REY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]                                                                                                      
REY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]                                                                                                               
# 
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 
REY "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-[(ammonioacetyl)amino]-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoate                   
REY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(2-azaniumylethanoylamino)-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoate 
# 
