data_AA1
# 
_chem_comp.id                                    AA1 
_chem_comp.name                                  "[1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-14 
_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                        218.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AA1 
_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        2C1E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AA1 N3   N3   N 0 1 N N N 35.760 32.298 30.570 -2.060 -2.046 -0.037 N3   AA1 1  
AA1 C4   C4   C 0 1 N N N 34.208 33.472 32.117 -0.997 -0.029 0.531  C4   AA1 2  
AA1 O5   O5   O 0 1 N N N 33.151 33.539 32.741 -1.053 1.110  0.944  O5   AA1 3  
AA1 N6   N6   N 0 1 N N N 34.510 32.387 31.321 -2.123 -0.763 0.428  N6   AA1 4  
AA1 C7   C7   C 0 1 N N N 33.544 31.270 31.233 -3.412 -0.186 0.815  C7   AA1 5  
AA1 C8   C8   C 0 1 N N N 33.107 30.895 29.836 -4.041 0.484  -0.380 C8   AA1 6  
AA1 O9   O9   O 0 1 N N N 32.903 31.812 29.003 -3.470 0.480  -1.445 O9   AA1 7  
AA1 O10  O10  O 0 1 N N N 32.921 29.667 29.585 -5.235 1.085  -0.261 O10  AA1 8  
AA1 C11  C11  C 0 1 N N N 35.180 34.646 32.273 0.329  -0.622 0.134  C11  AA1 9  
AA1 C12  C12  C 0 1 N N N 34.556 36.015 32.679 1.436  0.413  0.347  C12  AA1 10 
AA1 C15  C15  C 0 1 N N N 34.047 36.825 31.511 2.762  -0.181 -0.051 C15  AA1 11 
AA1 O16  O16  O 0 1 N N N 34.361 36.565 30.348 2.818  -1.316 -0.462 O16  AA1 12 
AA1 O17  O17  O 0 1 N N N 33.232 37.838 31.880 3.883  0.551  0.052  O17  AA1 13 
AA1 C18  C18  C 0 1 N N N 32.708 38.656 30.807 5.161  -0.021 -0.331 C18  AA1 14 
AA1 C19  C19  C 0 1 N N N 31.811 39.743 31.435 6.268  1.014  -0.118 C19  AA1 15 
AA1 H3N1 1H3N H 0 0 N N N 36.330 33.093 30.777 -1.090 -2.234 -0.240 H3N1 AA1 16 
AA1 H3N2 2H3N H 0 0 N N N 35.560 32.278 29.590 -2.317 -2.646 0.732  H3N2 AA1 17 
AA1 H7C1 1H7C H 0 0 N N N 32.637 31.609 31.756 -4.070 -0.976 1.176  H7C1 AA1 18 
AA1 H7C2 2H7C H 0 0 N N N 34.021 30.385 31.679 -3.259 0.549  1.605  H7C2 AA1 19 
AA1 H10  H10  H 0 1 N N N 32.613 29.569 28.692 -5.639 1.515  -1.027 H10  AA1 20 
AA1 H111 1H11 H 0 0 N N N 35.615 34.804 31.275 0.298  -0.910 -0.917 H111 AA1 21 
AA1 H112 2H11 H 0 0 N N N 35.899 34.371 33.058 0.532  -1.502 0.745  H112 AA1 22 
AA1 H121 1H12 H 0 0 N N N 35.353 36.604 33.156 1.467  0.700  1.397  H121 AA1 23 
AA1 H122 2H12 H 0 0 N N N 33.708 35.817 33.351 1.233  1.292  -0.265 H122 AA1 24 
AA1 H181 1H18 H 0 0 N N N 32.128 38.040 30.104 5.130  -0.309 -1.382 H181 AA1 25 
AA1 H182 2H18 H 0 0 N N N 33.535 39.124 30.253 5.364  -0.901 0.280  H182 AA1 26 
AA1 H191 1H19 H 0 0 N N N 30.867 39.808 30.874 6.065  1.893  -0.730 H191 AA1 27 
AA1 H192 2H19 H 0 0 N N N 32.329 40.713 31.396 6.299  1.302  0.933  H192 AA1 28 
AA1 H193 3H19 H 0 0 N N N 31.598 39.483 32.482 7.227  0.584  -0.406 H193 AA1 29 
# 
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 
AA1 N3  N6   SING N N 1  
AA1 N3  H3N1 SING N N 2  
AA1 N3  H3N2 SING N N 3  
AA1 C4  O5   DOUB N N 4  
AA1 C4  N6   SING N N 5  
AA1 C4  C11  SING N N 6  
AA1 N6  C7   SING N N 7  
AA1 C7  C8   SING N N 8  
AA1 C7  H7C1 SING N N 9  
AA1 C7  H7C2 SING N N 10 
AA1 C8  O9   DOUB N N 11 
AA1 C8  O10  SING N N 12 
AA1 O10 H10  SING N N 13 
AA1 C11 C12  SING N N 14 
AA1 C11 H111 SING N N 15 
AA1 C11 H112 SING N N 16 
AA1 C12 C15  SING N N 17 
AA1 C12 H121 SING N N 18 
AA1 C12 H122 SING N N 19 
AA1 C15 O16  DOUB N N 20 
AA1 C15 O17  SING N N 21 
AA1 O17 C18  SING N N 22 
AA1 C18 C19  SING N N 23 
AA1 C18 H181 SING N N 24 
AA1 C18 H182 SING N N 25 
AA1 C19 H191 SING N N 26 
AA1 C19 H192 SING N N 27 
AA1 C19 H193 SING N N 28 
# 
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 
AA1 SMILES           ACDLabs              10.04 O=C(N(N)CC(=O)O)CCC(=O)OCC                                                           
AA1 InChI            InChI                1.02b InChI=1/C8H14N2O5/c1-2-15-8(14)4-3-6(11)10(9)5-7(12)13/h2-5,9H2,1H3,(H,12,13)/f/h12H 
AA1 InChIKey         InChI                1.02b HLIXWPZILNATCE-XWKXFZRBCN                                                            
AA1 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)CCC(=O)N(N)CC(O)=O                                                           
AA1 SMILES           CACTVS               3.341 CCOC(=O)CCC(=O)N(N)CC(O)=O                                                           
AA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)CCC(=O)N(CC(=O)O)N                                                           
AA1 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)CCC(=O)N(CC(=O)O)N                                                           
# 
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 
AA1 "SYSTEMATIC NAME" ACDLabs              10.04 "[1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid"      
AA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-(4-ethoxy-4-oxo-butanoyl)amino]ethanoic acid" 
# 
