data_AOP
# 
_chem_comp.id                                    AOP 
_chem_comp.name                                  PENTYLOXYAMINO-ACETALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        145.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AOP 
_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        1B3A 
_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 
AOP O1  O1  O 0 1 N N N 6.932  32.664 21.488 -0.250 0.597  -5.081 O1  AOP 1  
AOP C1  C1  C 0 1 N N N 7.293  33.858 21.538 -0.282 -0.280 -4.253 C1  AOP 2  
AOP C2  C2  C 0 1 N N N 8.750  34.323 21.451 0.548  -0.167 -3.001 C2  AOP 3  
AOP N3  N3  N 0 1 N N N 9.764  33.547 21.374 -0.331 -0.186 -1.825 N3  AOP 4  
AOP O4  O4  O 0 1 N N N 10.991 34.021 21.337 0.533  -0.073 -0.651 O4  AOP 5  
AOP C5  C5  C 0 1 N N N 12.136 33.145 21.235 -0.321 -0.093 0.494  C5  AOP 6  
AOP C6  C6  C 0 1 N N N 13.437 33.951 21.348 0.524  0.022  1.763  C6  AOP 7  
AOP C7  C7  C 0 1 N N N 13.949 34.383 19.966 -0.390 0.001  2.989  C7  AOP 8  
AOP C8  C8  C 0 1 N N N 15.467 34.512 19.970 0.456  0.117  4.259  C8  AOP 9  
AOP C9  C9  C 0 1 N N N 16.145 33.163 19.818 -0.458 0.096  5.485  C9  AOP 10 
AOP H1  H1  H 0 1 N N N 6.379  34.465 21.652 -0.907 -1.147 -4.409 H1  AOP 11 
AOP H21 1H2 H 0 1 N N N 8.813  35.020 20.583 1.108  0.768  -3.020 H21 AOP 12 
AOP H22 2H2 H 0 1 N N N 8.925  34.994 22.323 1.243  -1.005 -2.949 H22 AOP 13 
AOP HN3 HN3 H 0 1 N N N 9.636  32.943 20.562 -0.749 -1.104 -1.791 HN3 AOP 14 
AOP H51 1H5 H 0 1 N N N 12.093 32.317 21.981 -0.881 -1.028 0.514  H51 AOP 15 
AOP H52 2H5 H 0 1 N N N 12.107 32.530 20.305 -1.016 0.745  0.443  H52 AOP 16 
AOP H61 1H6 H 0 1 N N N 13.319 34.823 22.031 1.084  0.957  1.743  H61 AOP 17 
AOP H62 2H6 H 0 1 N N N 14.216 33.391 21.916 1.219  -0.816 1.814  H62 AOP 18 
AOP H71 1H7 H 0 1 N N N 13.594 33.697 19.161 -0.949 -0.933 3.010  H71 AOP 19 
AOP H72 2H7 H 0 1 N N N 13.455 35.320 19.617 -1.084 0.840  2.939  H72 AOP 20 
AOP H81 1H8 H 0 1 N N N 15.815 35.232 19.193 1.016  1.052  4.239  H81 AOP 21 
AOP H82 2H8 H 0 1 N N N 15.827 35.048 20.879 1.150  -0.721 4.310  H82 AOP 22 
AOP H91 1H9 H 0 1 N N N 17.256 33.257 19.820 0.144  0.178  6.390  H91 AOP 23 
AOP H92 2H9 H 0 1 N N N 15.796 32.442 20.594 -1.153 0.935  5.434  H92 AOP 24 
AOP H93 3H9 H 0 1 N N N 15.784 32.627 18.909 -1.018 -0.838 5.505  H93 AOP 25 
# 
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 
AOP O1 C1  DOUB N N 1  
AOP C1 C2  SING N N 2  
AOP C1 H1  SING N N 3  
AOP C2 N3  SING N N 4  
AOP C2 H21 SING N N 5  
AOP C2 H22 SING N N 6  
AOP N3 O4  SING N N 7  
AOP N3 HN3 SING N N 8  
AOP O4 C5  SING N N 9  
AOP C5 C6  SING N N 10 
AOP C5 H51 SING N N 11 
AOP C5 H52 SING N N 12 
AOP C6 C7  SING N N 13 
AOP C6 H61 SING N N 14 
AOP C6 H62 SING N N 15 
AOP C7 C8  SING N N 16 
AOP C7 H71 SING N N 17 
AOP C7 H72 SING N N 18 
AOP C8 C9  SING N N 19 
AOP C8 H81 SING N N 20 
AOP C8 H82 SING N N 21 
AOP C9 H91 SING N N 22 
AOP C9 H92 SING N N 23 
AOP C9 H93 SING N N 24 
# 
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 
AOP SMILES           ACDLabs              10.04 O=CCNOCCCCC                                              
AOP InChI            InChI                1.02b InChI=1/C7H15NO2/c1-2-3-4-7-10-8-5-6-9/h6,8H,2-5,7H2,1H3 
AOP InChIKey         InChI                1.02b PKNNPRVGISCRDL-UHFFFAOYAQ                                
AOP SMILES_CANONICAL CACTVS               3.341 CCCCCONCC=O                                              
AOP SMILES           CACTVS               3.341 CCCCCONCC=O                                              
AOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCONCC=O                                              
AOP SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCONCC=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 
AOP "SYSTEMATIC NAME" ACDLabs              10.04 [(pentyloxy)amino]acetaldehyde 
AOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(pentoxyamino)ethanal        
# 
