data_XXE
# 
_chem_comp.id                                    XXE 
_chem_comp.name                                  "4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-20 
_chem_comp.pdbx_modified_date                    2017-11-10 
_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                        188.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXE 
_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        5WIO 
_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 
XXE OAM O1  O 0 1 N N N 39.049 14.738 3.580 2.726  -1.994 0.009  OAM XXE 1  
XXE CAL C1  C 0 1 N N N 38.201 14.043 4.199 2.893  -0.791 0.003  CAL XXE 2  
XXE OAN O2  O 0 1 N N N 38.371 13.784 5.419 4.141  -0.284 -0.005 OAN XXE 3  
XXE CAH C2  C 0 1 Y N N 36.977 13.522 3.477 1.724  0.119  -0.001 CAH XXE 4  
XXE CAG C3  C 0 1 Y N N 35.789 13.335 4.167 0.438  -0.412 0.001  CAG XXE 5  
XXE NAI N1  N 0 1 Y N N 37.045 13.239 2.145 1.914  1.434  -0.002 NAI XXE 6  
XXE CAJ C4  C 0 1 Y N N 35.947 12.769 1.489 0.906  2.279  -0.001 CAJ XXE 7  
XXE CAK C5  C 0 1 Y N N 34.761 12.579 2.178 -0.402 1.828  0.002  CAK XXE 8  
XXE CAF C6  C 0 1 Y N N 34.693 12.863 3.512 -0.650 0.458  -0.003 CAF XXE 9  
XXE NAA N2  N 0 1 Y N N 33.475 12.666 4.212 -1.960 -0.034 -0.001 NAA XXE 10 
XXE CAB C7  C 0 1 Y N N 33.345 12.158 5.511 -3.096 0.725  0.006  CAB XXE 11 
XXE CAC C8  C 0 1 Y N N 31.988 12.119 5.820 -4.158 -0.105 0.005  CAC XXE 12 
XXE CAD C9  C 0 1 Y N N 31.272 12.603 4.710 -3.663 -1.425 -0.002 CAD XXE 13 
XXE CAE C10 C 0 1 Y N N 32.190 12.938 3.722 -2.316 -1.353 -0.011 CAE XXE 14 
XXE H1  H1  H 0 1 N N N 39.180 14.183 5.718 4.872  -0.917 -0.005 H1  XXE 15 
XXE HAG H2  H 0 1 N N N 35.733 13.563 5.221 0.286  -1.481 0.006  HAG XXE 16 
XXE HAJ H3  H 0 1 N N N 36.002 12.545 0.434 1.102  3.341  -0.001 HAJ XXE 17 
XXE HAK H4  H 0 1 N N N 33.890 12.206 1.660 -1.222 2.531  0.003  HAK XXE 18 
XXE HAB H5  H 0 1 N N N 34.154 11.851 6.158 -3.136 1.805  0.012  HAB XXE 19 
XXE HAC H6  H 0 1 N N N 31.559 11.777 6.750 -5.198 0.187  0.010  HAC XXE 20 
XXE HAD H7  H 0 1 N N N 30.199 12.698 4.638 -4.254 -2.329 -0.005 HAD XXE 21 
XXE HAE H8  H 0 1 N N N 31.955 13.338 2.747 -1.637 -2.192 -0.022 HAE XXE 22 
# 
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 
XXE CAJ NAI DOUB Y N 1  
XXE CAJ CAK SING Y N 2  
XXE NAI CAH SING Y N 3  
XXE CAK CAF DOUB Y N 4  
XXE CAH CAG DOUB Y N 5  
XXE CAH CAL SING N N 6  
XXE CAF CAG SING Y N 7  
XXE CAF NAA SING N N 8  
XXE OAM CAL DOUB N N 9  
XXE CAE NAA SING Y N 10 
XXE CAE CAD DOUB Y N 11 
XXE CAL OAN SING N N 12 
XXE NAA CAB SING Y N 13 
XXE CAD CAC SING Y N 14 
XXE CAB CAC DOUB Y N 15 
XXE OAN H1  SING N N 16 
XXE CAG HAG SING N N 17 
XXE CAJ HAJ SING N N 18 
XXE CAK HAK SING N N 19 
XXE CAB HAB SING N N 20 
XXE CAC HAC SING N N 21 
XXE CAD HAD SING N N 22 
XXE CAE HAE SING N N 23 
# 
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 
XXE SMILES           ACDLabs              12.01 "O=C(O)c1cc(ccn1)n2cccc2"                                                   
XXE InChI            InChI                1.03  "InChI=1S/C10H8N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h1-7H,(H,13,14)" 
XXE InChIKey         InChI                1.03  WGDPWMLPQRTMBY-UHFFFAOYSA-N                                                 
XXE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccn1)n2cccc2"                                                   
XXE SMILES           CACTVS               3.385 "OC(=O)c1cc(ccn1)n2cccc2"                                                   
XXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccnc(c2)C(=O)O"                                                 
XXE SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccnc(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 
XXE "SYSTEMATIC NAME" ACDLabs              12.01 "4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid" 
XXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-pyrrol-1-ylpyridine-2-carboxylic acid"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XXE "Create component" 2017-07-20 RCSB 
XXE "Initial release"  2017-11-15 RCSB 
# 
