data_FG1
# 
_chem_comp.id                                    FG1 
_chem_comp.name                                  "N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 Br N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-23 
_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                        487.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FG1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NWE 
_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 
FG1 O30  O30  O  0 1 N N N 39.329 47.088 51.570 2.936  -2.326 10.012 O30  FG1 1  
FG1 C27  C27  C  0 1 N N N 39.388 46.227 52.490 3.413  -2.612 8.791  C27  FG1 2  
FG1 O28  O28  O  0 1 N N N 40.481 45.934 53.025 4.296  -3.402 8.525  O28  FG1 3  
FG1 C26  C26  C  0 1 N N N 38.277 45.606 52.923 2.687  -1.794 7.740  C26  FG1 4  
FG1 O29  O29  O  0 1 N N N 37.187 45.851 52.421 1.814  -1.024 8.107  O29  FG1 5  
FG1 N25  N25  N  0 1 N N N 38.447 44.706 53.902 3.147  -2.056 6.452  N25  FG1 6  
FG1 C22  C22  C  0 1 Y N N 37.464 44.137 54.665 2.710  -1.489 5.254  C22  FG1 7  
FG1 C23  C23  C  0 1 Y N N 37.840 43.207 55.632 1.692  -0.536 5.265  C23  FG1 8  
FG1 C24  C24  C  0 1 Y N N 36.893 42.581 56.436 1.254  0.031  4.067  C24  FG1 9  
FG1 C19  C19  C  0 1 Y N N 35.547 42.882 56.288 1.841  -0.363 2.875  C19  FG1 10 
FG1 C20  C20  C  0 1 Y N N 35.156 43.805 55.324 2.854  -1.309 2.849  C20  FG1 11 
FG1 C21  C21  C  0 1 Y N N 36.107 44.429 54.514 3.291  -1.875 4.046  C21  FG1 12 
FG1 C18  C18  C  0 1 N N N 34.515 42.209 57.164 1.367  0.250  1.579  C18  FG1 13 
FG1 C17  C17  C  0 1 N N N 34.400 42.957 58.491 0.223  -0.530 0.935  C17  FG1 14 
FG1 N16  N16  N  0 1 N N N 33.554 42.271 59.452 -0.950 -0.588 1.775  N16  FG1 15 
FG1 C12  C12  C  0 1 N N N 32.339 42.731 59.800 -1.957 0.365  1.727  C12  FG1 16 
FG1 O13  O13  O  0 1 N N N 31.689 43.539 59.128 -1.964 1.343  0.981  O13  FG1 17 
FG1 C11  C11  C  0 1 N N S 31.779 42.170 61.072 -3.055 0.093  2.750  C11  FG1 18 
FG1 N10  N10  N  0 1 N N N 32.837 41.612 61.885 -3.515 1.357  3.263  N10  FG1 19 
FG1 C8   C8   C  0 1 N N N 33.056 40.294 61.975 -3.956 1.529  4.570  C8   FG1 20 
FG1 O9   O9   O  0 1 N N N 33.881 39.721 61.261 -4.003 0.644  5.421  O9   FG1 21 
FG1 C7   C7   C  0 1 N N N 32.221 39.557 63.022 -4.379 2.962  4.837  C7   FG1 22 
FG1 C6   C6   C  0 1 N N N 32.750 38.170 63.412 -4.166 3.372  6.288  C6   FG1 23 
FG1 N5   N5   N  0 1 N N N 32.360 37.229 62.351 -2.767 3.269  6.624  N5   FG1 24 
FG1 C3   C3   C  0 1 N N N 31.150 36.942 61.829 -1.878 4.321  6.463  C3   FG1 25 
FG1 O4   O4   O  0 1 N N N 30.075 37.458 62.176 -2.168 5.433  6.028  O4   FG1 26 
FG1 C2   C2   C  0 1 N N N 31.194 35.905 60.738 -0.472 3.967  6.864  C2   FG1 27 
FG1 BR1  BR1  BR 0 0 N N N ?      ?      ?      0.621  4.160  5.275  BR1  FG1 28 
FG1 C14  C14  C  0 1 N N N 31.010 43.234 61.845 -4.197 -0.725 2.157  C14  FG1 29 
FG1 O15  O15  O  0 1 N N N 29.813 42.653 62.366 -4.789 -0.028 1.067  O15  FG1 30 
FG1 H30  H30  H  0 1 N N N 38.499 47.310 51.164 3.386  -2.839 10.716 H30  FG1 31 
FG1 H25  H25  H  0 1 N N N 39.412 44.429 54.083 3.899  -2.750 6.374  H25  FG1 32 
FG1 H23  H23  H  0 1 N N N 38.907 42.962 55.764 1.232  -0.226 6.200  H23  FG1 33 
FG1 H24  H24  H  0 1 N N N 37.210 41.844 57.193 0.460  0.773  4.085  H24  FG1 34 
FG1 H20  H20  H  0 1 N N N 34.086 44.043 55.201 3.312  -1.616 1.913  H20  FG1 35 
FG1 H21  H21  H  0 1 N N N 35.784 45.157 53.751 4.085  -2.617 4.026  H21  FG1 36 
FG1 H181 1H18 H  0 0 N N N 34.731 41.125 57.310 2.215  0.291  0.884  H181 FG1 37 
FG1 H182 2H18 H  0 0 N N N 33.530 42.109 56.652 1.066  1.291  1.750  H182 FG1 38 
FG1 H171 1H17 H  0 0 N N N 34.054 44.005 58.330 -0.080 -0.044 0.002  H171 FG1 39 
FG1 H172 2H17 H  0 0 N N N 35.408 43.164 58.922 0.516  -1.559 0.704  H172 FG1 40 
FG1 H16  H16  H  0 1 N N N 33.833 41.406 59.915 -1.013 -1.347 2.448  H16  FG1 41 
FG1 H11  H11  H  0 1 N N N 31.066 41.354 60.810 -2.621 -0.445 3.600  H11  FG1 42 
FG1 H10  H10  H  0 1 N N N 33.474 42.189 62.434 -3.519 2.162  2.640  H10  FG1 43 
FG1 H71  1H7  H  0 1 N N N 31.160 39.485 62.687 -3.807 3.621  4.173  H71  FG1 44 
FG1 H72  2H7  H  0 1 N N N 32.095 40.191 63.931 -5.438 3.065  4.569  H72  FG1 45 
FG1 H61  1H6  H  0 1 N N N 32.413 37.846 64.424 -4.747 2.729  6.959  H61  FG1 46 
FG1 H62  2H6  H  0 1 N N N 33.847 38.165 63.614 -4.503 4.401  6.451  H62  FG1 47 
FG1 HN5  HN5  H  0 1 N N N 33.069 36.663 61.885 -2.425 2.370  6.953  HN5  FG1 48 
FG1 H21A 1H2  H  0 0 N N N 31.386 35.010 61.374 -0.370 2.939  7.219  H21A FG1 49 
FG1 H22  2H2  H  0 1 N N N 32.161 36.204 60.270 -0.105 4.664  7.620  H22  FG1 50 
FG1 H141 1H14 H  0 0 N N N 30.809 44.143 61.232 -4.976 -0.912 2.903  H141 FG1 51 
FG1 H142 2H14 H  0 0 N N N 31.629 43.715 62.638 -3.829 -1.688 1.786  H142 FG1 52 
FG1 H15  H15  H  0 1 N N N 29.334 43.317 62.848 -4.876 0.898  1.343  H15  FG1 53 
# 
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 
FG1 O30 C27  SING N N 1  
FG1 O30 H30  SING N N 2  
FG1 C27 O28  DOUB N N 3  
FG1 C27 C26  SING N N 4  
FG1 C26 O29  DOUB N N 5  
FG1 C26 N25  SING N N 6  
FG1 N25 C22  SING N N 7  
FG1 N25 H25  SING N N 8  
FG1 C22 C23  DOUB Y N 9  
FG1 C22 C21  SING Y N 10 
FG1 C23 C24  SING Y N 11 
FG1 C23 H23  SING N N 12 
FG1 C24 C19  DOUB Y N 13 
FG1 C24 H24  SING N N 14 
FG1 C19 C20  SING Y N 15 
FG1 C19 C18  SING N N 16 
FG1 C20 C21  DOUB Y N 17 
FG1 C20 H20  SING N N 18 
FG1 C21 H21  SING N N 19 
FG1 C18 C17  SING N N 20 
FG1 C18 H181 SING N N 21 
FG1 C18 H182 SING N N 22 
FG1 C17 N16  SING N N 23 
FG1 C17 H171 SING N N 24 
FG1 C17 H172 SING N N 25 
FG1 N16 C12  SING N N 26 
FG1 N16 H16  SING N N 27 
FG1 C12 O13  DOUB N N 28 
FG1 C12 C11  SING N N 29 
FG1 C11 N10  SING N N 30 
FG1 C11 C14  SING N N 31 
FG1 C11 H11  SING N N 32 
FG1 N10 C8   SING N N 33 
FG1 N10 H10  SING N N 34 
FG1 C8  O9   DOUB N N 35 
FG1 C8  C7   SING N N 36 
FG1 C7  C6   SING N N 37 
FG1 C7  H71  SING N N 38 
FG1 C7  H72  SING N N 39 
FG1 C6  N5   SING N N 40 
FG1 C6  H61  SING N N 41 
FG1 C6  H62  SING N N 42 
FG1 N5  C3   SING N N 43 
FG1 N5  HN5  SING N N 44 
FG1 C3  O4   DOUB N N 45 
FG1 C3  C2   SING N N 46 
FG1 C2  BR1  SING N N 47 
FG1 C2  H21A SING N N 48 
FG1 C2  H22  SING N N 49 
FG1 C14 O15  SING N N 50 
FG1 C14 H141 SING N N 51 
FG1 C14 H142 SING N N 52 
FG1 O15 H15  SING N N 53 
# 
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 
FG1 SMILES           ACDLabs              10.04 O=C(Nc1ccc(cc1)CCNC(=O)C(NC(=O)CCNC(=O)CBr)CO)C(=O)O                                                                                                                                               
FG1 InChI            InChI                1.02b InChI=1/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1/f/h20-23,29H 
FG1 InChIKey         InChI                1.02b IYAWTDCWUJJPHZ-XKFQEFSVDH                                                                                                                                                                          
FG1 SMILES_CANONICAL CACTVS               3.341 OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1                                                                                                                                           
FG1 SMILES           CACTVS               3.341 OC[CH](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1                                                                                                                                            
FG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O                                                                                                                                           
FG1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O                                                                                                                                               
# 
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 
FG1 "SYSTEMATIC NAME" ACDLabs              10.04 N-(bromoacetyl)-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide                                         
FG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[2-[[(2S)-2-[3-(2-bromoethanoylamino)propanoylamino]-3-hydroxy-propanoyl]amino]ethyl]phenyl]amino]-2-oxo-ethanoic acid" 
# 
