data_2PC
# 
_chem_comp.id                                    2PC 
_chem_comp.name                                  3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-15 
_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                        113.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PC 
_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        1EVI 
_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 
2PC N1  N1  N 1  1 N N N 34.027 72.708 64.999 -0.687 -1.081 0.031  N1  2PC 1  
2PC C2  C2  C 0  1 N N N 35.088 72.808 65.785 0.011  -0.016 0.049  C2  2PC 2  
2PC C3  C3  C 0  1 N N N 35.369 71.507 66.458 -0.866 1.212  0.144  C3  2PC 3  
2PC C4  C4  C 0  1 N N N 34.177 70.594 66.097 -2.273 0.690  -0.242 C4  2PC 4  
2PC C5  C5  C 0  1 N N N 33.239 71.453 65.225 -2.128 -0.811 0.103  C5  2PC 5  
2PC C6  C6  C 0  1 N N N 35.860 74.103 65.938 1.493  0.015  -0.008 C6  2PC 6  
2PC O7  O7  O 0  1 N N N 35.259 75.053 65.444 2.124  -1.030 -0.079 O7  2PC 7  
2PC O8  O8  O -1 1 N N N 36.941 74.010 66.515 2.083  1.085  0.010  O8  2PC 8  
2PC HN1 HN1 H 0  1 N N N 33.848 73.463 64.337 -0.308 -1.973 -0.024 HN1 2PC 9  
2PC H31 1H3 H 0  1 N N N 36.362 71.072 66.198 -0.871 1.609  1.160  H31 2PC 10 
2PC H32 2H3 H 0  1 N N N 35.549 71.598 67.554 -0.532 1.971  -0.563 H32 2PC 11 
2PC H41 1H4 H 0  1 N N N 34.479 69.634 65.615 -2.472 0.832  -1.305 H41 2PC 12 
2PC H42 2H4 H 0  1 N N N 33.673 70.145 66.985 -3.045 1.160  0.367  H42 2PC 13 
2PC H51 1H5 H 0  1 N N N 32.224 71.615 65.658 -2.664 -1.421 -0.625 H51 2PC 14 
2PC H52 2H5 H 0  1 N N N 32.887 70.953 64.292 -2.500 -1.006 1.108  H52 2PC 15 
# 
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 
2PC N1 C2  DOUB N N 1  
2PC N1 C5  SING N N 2  
2PC N1 HN1 SING N N 3  
2PC C2 C3  SING N N 4  
2PC C2 C6  SING N N 5  
2PC C3 C4  SING N N 6  
2PC C3 H31 SING N N 7  
2PC C3 H32 SING N N 8  
2PC C4 C5  SING N N 9  
2PC C4 H41 SING N N 10 
2PC C4 H42 SING N N 11 
2PC C5 H51 SING N N 12 
2PC C5 H52 SING N N 13 
2PC C6 O7  DOUB N N 14 
2PC C6 O8  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 
2PC SMILES           ACDLabs              10.04 [O-]C(=O)C1=[NH+]CCC1                                   
2PC InChI            InChI                1.02b InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h6H 
2PC InChIKey         InChI                1.02b RHTAIKJZSXNELN-BRMMOCHJCS                               
2PC SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)C1=[NH+]CCC1                                   
2PC SMILES           CACTVS               3.341 [O-]C(=O)C1=[NH+]CCC1                                   
2PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(=[NH+]C1)C(=O)[O-]                                 
2PC SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(=[NH+]C1)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 
2PC "SYSTEMATIC NAME" ACDLabs              10.04 3,4-dihydro-2H-pyrrolium-5-carboxylate    
2PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4,5-dihydro-3H-pyrrol-1-ium-2-carboxylate 
# 
