data_XAP
# 
_chem_comp.id                                    XAP 
_chem_comp.name                                  3-AMINOOXY-1-AMINOPROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        90.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XAP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XAP N1   N1   N 0 1 N N N -32.848 4.004 -15.902 -0.268 -2.663 0.502  N1   XAP 1  
XAP C1   C1   C 0 1 N N N -34.289 3.905 -15.748 -0.861 -1.905 -0.566 C1   XAP 2  
XAP C2   C2   C 0 1 N N N -34.735 4.722 -14.538 -0.985 -0.424 -0.231 C2   XAP 3  
XAP C3   C3   C 0 1 N N N -35.467 3.799 -13.594 -1.632 0.382  -1.351 C3   XAP 4  
XAP O1   O1   O 0 1 N N N -34.462 2.964 -13.131 -1.689 1.747  -0.957 O1   XAP 5  
XAP N2   N2   N 0 1 N N N -33.167 3.590 -12.865 -2.309 2.489  -2.044 N2   XAP 6  
XAP HN11 1HN1 H 0 0 N N N -32.617 4.027 -16.875 0.220  -2.177 1.237  HN11 XAP 7  
XAP HN12 2HN1 H 0 0 N N N -32.523 4.841 -15.463 -0.169 -3.661 0.400  HN12 XAP 8  
XAP H11  1H1  H 0 1 N N N -34.780 4.293 -16.652 -1.852 -2.333 -0.749 H11  XAP 9  
XAP H12  2H1  H 0 1 N N N -34.568 2.851 -15.599 -0.252 -2.056 -1.463 H12  XAP 10 
XAP H21  1H2  H 0 1 N N N -33.858 5.156 -14.034 -1.583 -0.308 0.681  H21  XAP 11 
XAP H22  2H2  H 0 1 N N N -35.394 5.543 -14.855 0.000  0.000  0.000  H22  XAP 12 
XAP H31  1H3  H 0 1 N N N -35.945 4.353 -12.773 -1.050 0.315  -2.276 H31  XAP 13 
XAP H32  2H3  H 0 1 N N N -36.291 3.254 -14.078 -2.651 0.033  -1.544 H32  XAP 14 
XAP HN21 1HN2 H 0 0 N N N -32.682 3.733 -13.728 -1.602 3.204  -2.207 HN21 XAP 15 
XAP HN22 2HN2 H 0 0 N N N -33.309 4.471 -12.413 -3.073 2.943  -1.546 HN22 XAP 16 
# 
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 
XAP N1 C1   SING N N 1  
XAP N1 HN11 SING N N 2  
XAP N1 HN12 SING N N 3  
XAP C1 C2   SING N N 4  
XAP C1 H11  SING N N 5  
XAP C1 H12  SING N N 6  
XAP C2 C3   SING N N 7  
XAP C2 H21  SING N N 8  
XAP C2 H22  SING N N 9  
XAP C3 O1   SING N N 10 
XAP C3 H31  SING N N 11 
XAP C3 H32  SING N N 12 
XAP O1 N2   SING N N 13 
XAP N2 HN21 SING N N 14 
XAP N2 HN22 SING N N 15 
# 
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 
XAP SMILES           ACDLabs              10.04 O(N)CCCN                             
XAP InChI            InChI                1.02b InChI=1/C3H10N2O/c4-2-1-3-6-5/h1-5H2 
XAP InChIKey         InChI                1.02b VSZFWDPIWSPZON-UHFFFAOYAJ            
XAP SMILES_CANONICAL CACTVS               3.341 NCCCON                               
XAP SMILES           CACTVS               3.341 NCCCON                               
XAP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CN)CON                             
XAP SMILES           "OpenEye OEToolkits" 1.5.0 C(CN)CON                             
# 
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 
XAP "SYSTEMATIC NAME" ACDLabs              10.04 3-(aminooxy)propan-1-amine     
XAP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 O-(3-aminopropyl)hydroxylamine 
# 
