data_PYC
# 
_chem_comp.id                                    PYC 
_chem_comp.name                                  PYRROLE-2-CARBOXYLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2000-03-27 
_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                        110.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYC 
_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        1ELI 
_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 
PYC O7  O7  O 0  1 N N N 28.788 32.804 6.185 2.035  -1.112 0.002  O7  PYC 1  
PYC O8  O8  O -1 1 N N N 30.288 31.284 6.696 2.067  1.104  -0.004 O8  PYC 2  
PYC C1  C1  C 0  1 N N N 29.597 31.880 5.867 1.411  0.005  0.001  C1  PYC 3  
PYC C2  C2  C 0  1 Y N N 29.746 31.495 4.501 -0.051 0.026  0.000  C2  PYC 4  
PYC C3  C3  C 0  1 Y N N 29.161 31.917 3.322 -0.852 1.152  0.005  C3  PYC 5  
PYC C4  C4  C 0  1 Y N N 29.709 31.174 2.302 -2.177 0.708  -0.002 C4  PYC 6  
PYC C5  C5  C 0  1 Y N N 30.640 30.285 2.865 -2.162 -0.647 -0.002 C5  PYC 7  
PYC N6  N6  N 0  1 Y N N 30.632 30.505 4.182 -0.882 -1.073 -0.001 N6  PYC 8  
PYC H31 1H3 H 0  1 N N N 28.395 32.704 3.214 -0.518 2.179  0.007  H31 PYC 9  
PYC H41 1H4 H 0  1 N N N 29.450 31.272 1.234 -3.057 1.334  -0.003 H41 PYC 10 
PYC H61 1H6 H 0  1 N N N 31.272 29.537 2.357 -3.034 -1.284 -0.003 H61 PYC 11 
PYC HN6 HN6 H 0  1 N N N 31.215 29.993 4.844 -0.594 -1.999 0.000  HN6 PYC 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 
PYC O7 C1  DOUB N N 1  
PYC O8 C1  SING N N 2  
PYC C1 C2  SING N N 3  
PYC C2 C3  DOUB Y N 4  
PYC C2 N6  SING Y N 5  
PYC C3 C4  SING Y N 6  
PYC C3 H31 SING N N 7  
PYC C4 C5  DOUB Y N 8  
PYC C4 H41 SING N N 9  
PYC C5 N6  SING Y N 10 
PYC C5 H61 SING N N 11 
PYC N6 HN6 SING N N 12 
# 
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 
PYC SMILES           ACDLabs              10.04 [O-]C(=O)c1cccn1                                                    
PYC InChI            InChI                1.02b InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1 
PYC InChIKey         InChI                1.02b WRHZVMBBRYBTKZ-CNRKROFYCZ                                           
PYC SMILES_CANONICAL CACTVS               3.341 [O-]C(=O)c1[nH]ccc1                                                 
PYC SMILES           CACTVS               3.341 [O-]C(=O)c1[nH]ccc1                                                 
PYC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc([nH]c1)C(=O)[O-]                                               
PYC 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 
PYC "SYSTEMATIC NAME" ACDLabs              10.04 1H-pyrrole-2-carboxylate 
PYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-pyrrole-2-carboxylate 
# 
