data_4P5
# 
_chem_comp.id                                    4P5 
_chem_comp.name                                  "4H-furo[3,2-b]pyrrole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-29 
_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                        151.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4P5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CUK 
_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 
4P5 C2   C2   C 0 1 Y N N -15.306 -50.367 94.299 -1.213 -0.684 0.001  C2   4P5 1  
4P5 C3   C3   C 0 1 Y N N -14.329 -49.499 94.746 -1.167 0.707  -0.000 C3   4P5 2  
4P5 C5   C5   C 0 1 Y N N -16.236 -48.614 95.288 -3.289 0.052  0.000  C5   4P5 3  
4P5 C7   C7   C 0 1 Y N N -13.396 -51.189 93.789 0.937  -0.047 0.001  C7   4P5 4  
4P5 C9   C9   C 0 1 N N N -12.250 -52.062 93.337 2.399  -0.076 0.001  C9   4P5 5  
4P5 O11  O11  O 0 1 N N N -12.255 -53.345 92.901 2.986  -1.141 0.001  O11  4P5 6  
4P5 O10  O10  O 0 1 N N N -11.227 -51.350 93.597 3.097  1.079  -0.001 O10  4P5 7  
4P5 N8   N8   N 0 1 Y N N -13.188 -49.940 94.405 0.149  1.089  -0.000 N8   4P5 8  
4P5 C6   C6   C 0 1 Y N N -14.762 -51.478 93.760 0.106  -1.148 -0.003 C6   4P5 9  
4P5 O1   O1   O 0 1 Y N N -16.515 -49.876 94.643 -2.515 -1.046 0.001  O1   4P5 10 
4P5 C4   C4   C 0 1 Y N N -14.923 -48.389 95.387 -2.510 1.149  -0.000 C4   4P5 11 
4P5 H5   H5   H 0 1 N N N -16.996 -47.935 95.646 -4.369 0.054  -0.000 H5   4P5 12 
4P5 HO10 HO10 H 0 0 N N N -10.439 -51.857 93.439 4.057  0.959  -0.001 HO10 4P5 13 
4P5 H6   H6   H 0 1 N N N -15.258 -52.366 93.398 0.419  -2.181 -0.009 H6   4P5 14 
4P5 H4   H4   H 0 1 N N N -14.428 -47.549 95.852 -2.848 2.175  -0.001 H4   4P5 15 
4P5 HN8  HN8  H 0 1 N N N -12.308 -49.486 94.547 0.474  2.004  0.002  HN8  4P5 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 
4P5 C6  C2   SING Y N 1  
4P5 C2  O1   SING Y N 2  
4P5 C2  C3   DOUB Y N 3  
4P5 N8  C3   SING Y N 4  
4P5 C3  C4   SING N N 5  
4P5 O1  C5   SING Y N 6  
4P5 C5  C4   DOUB N N 7  
4P5 C5  H5   SING N N 8  
4P5 C9  C7   SING N N 9  
4P5 C6  C7   DOUB N N 10 
4P5 C7  N8   SING Y N 11 
4P5 O11 C9   DOUB N N 12 
4P5 C9  O10  SING Y N 13 
4P5 O10 HO10 SING Y N 14 
4P5 C6  H6   SING N N 15 
4P5 C4  H4   SING Y N 16 
4P5 N8  HN8  SING N N 17 
# 
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 
4P5 SMILES           ACDLabs              10.04 O=C(O)c2cc1occc1n2                                                  
4P5 InChI            InChI                1.02b InChI=1/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)/f/h9H 
4P5 InChIKey         InChI                1.02b MMAIBGHDBYQYDI-BGGKNDAXCS                                           
4P5 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1[nH]c2ccoc2c1                                               
4P5 SMILES           CACTVS               3.341 OC(=O)c1[nH]c2ccoc2c1                                               
4P5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1coc2c1[nH]c(c2)C(=O)O                                             
4P5 SMILES           "OpenEye OEToolkits" 1.5.0 c1coc2c1[nH]c(c2)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 
4P5 "SYSTEMATIC NAME" ACDLabs              10.04 "4H-furo[3,2-b]pyrrole-5-carboxylic acid" 
4P5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4H-furo[2,3-d]pyrrole-5-carboxylic acid" 
# 
