data_PYT
# 
_chem_comp.id                                    PYT 
_chem_comp.name                                  2-AMINOPROP-2-ENAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-02 
_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                        86.093 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYT 
_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        1E9W 
_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 
PYT N   N   N 0 1 N N N 14.309 6.037 4.008 0.921  0.000  1.644  N   PYT 1  
PYT CA  CA  C 0 1 N N N 13.661 4.777 3.868 -0.141 0.000  0.734  CA  PYT 2  
PYT CB  CB  C 0 1 N N N 12.553 4.655 3.163 -1.400 0.000  1.178  CB  PYT 3  
PYT C   C   C 0 1 N N N 14.479 3.622 4.272 0.128  0.000  -0.716 C   PYT 4  
PYT NT  NT  N 0 1 N N N 14.038 2.376 3.997 -0.894 -0.000 -1.593 NT  PYT 5  
PYT O   O   O 0 1 N N N 15.518 3.798 4.837 1.275  0.000  -1.120 O   PYT 6  
PYT HN1 1HN H 0 1 N N N 15.165 6.131 4.553 0.743  0.000  2.598  HN1 PYT 7  
PYT HN2 2HN H 0 1 N N N 13.628 6.703 4.371 1.835  -0.003 1.321  HN2 PYT 8  
PYT HC1 1HC H 0 1 N N N 11.940 5.520 2.860 -2.221 -0.000 0.476  HC1 PYT 9  
PYT HC2 2HC H 0 1 N N N 12.051 3.678 3.054 -1.598 0.000  2.240  HC2 PYT 10 
PYT HT1 1HT H 0 1 N N N 13.151 2.225 3.515 -0.716 -0.000 -2.546 HT1 PYT 11 
PYT HT2 2HT H 0 1 N N N 14.604 1.575 4.277 -1.809 -0.000 -1.270 HT2 PYT 12 
# 
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 
PYT N  CA  SING N N 1  
PYT N  HN1 SING N N 2  
PYT N  HN2 SING N N 3  
PYT CA CB  DOUB N N 4  
PYT CA C   SING N N 5  
PYT CB HC1 SING N N 6  
PYT CB HC2 SING N N 7  
PYT C  NT  SING N N 8  
PYT C  O   DOUB N N 9  
PYT NT HT1 SING N N 10 
PYT NT HT2 SING N N 11 
# 
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 
PYT SMILES           ACDLabs              10.04 O=C(C(=C)\N)N                                       
PYT InChI            InChI                1.02b InChI=1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/f/h5H2 
PYT InChIKey         InChI                1.02b IUMRWGYGZHKZKF-GLFQYTTQCE                           
PYT SMILES_CANONICAL CACTVS               3.341 NC(=C)C(N)=O                                        
PYT SMILES           CACTVS               3.341 NC(=C)C(N)=O                                        
PYT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C(C(=O)N)N                                        
PYT SMILES           "OpenEye OEToolkits" 1.5.0 C=C(C(=O)N)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 
PYT "SYSTEMATIC NAME" ACDLabs              10.04 2-aminoprop-2-enamide 
PYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-aminoprop-2-enamide 
# 
