data_XXO
# 
_chem_comp.id                                    XXO 
_chem_comp.name                                  "2-(furan-2-yl)pyridine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N O3" 
_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                        189.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXO 
_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        5WIP 
_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 
XXO CAA C1  C 0 1 Y N N -37.959 -8.995  11.119 1.969  0.005  0.001  CAA XXO 1  
XXO CAC C2  C 0 1 Y N N -39.841 -9.205  10.001 3.680  -1.371 -0.003 CAC XXO 2  
XXO CAD C3  C 0 1 Y N N -39.028 -8.504  9.195  4.188  -0.122 0.002  CAD XXO 3  
XXO CAE C4  C 0 1 Y N N -37.727 -8.300  9.843  3.096  0.768  0.002  CAE XXO 4  
XXO CAF C5  C 0 1 Y N N -36.959 -9.147  12.263 0.582  0.510  -0.000 CAF XXO 5  
XXO CAH C6  C 0 1 Y N N -36.617 -9.317  14.634 -0.862 2.317  -0.000 CAH XXO 6  
XXO CAI C7  C 0 1 Y N N -35.123 -9.434  14.346 -1.969 1.491  -0.002 CAI XXO 7  
XXO CAJ C8  C 0 1 Y N N -34.700 -9.402  13.135 -1.787 0.102  0.003  CAJ XXO 8  
XXO CAK C9  C 0 1 Y N N -35.670 -9.252  12.009 -0.482 -0.393 0.004  CAK XXO 9  
XXO CAL C10 C 0 1 N N N -33.205 -9.520  12.846 -2.948 -0.816 0.001  CAL XXO 10 
XXO NAG N1  N 0 1 Y N N -37.449 -9.186  13.666 0.357  1.819  0.001  NAG XXO 11 
XXO OAB O1  O 0 1 Y N N -39.230 -9.483  11.096 2.340  -1.290 -0.006 OAB XXO 12 
XXO OAM O2  O 0 1 N N N -32.636 -10.640 12.925 -4.200 -0.319 -0.005 OAM XXO 13 
XXO OAN O3  O 0 1 N N N -32.545 -8.496  12.527 -2.772 -2.018 0.005  OAN XXO 14 
XXO HAC H1  H 0 1 N N N -40.855 -9.492  9.765  4.255  -2.284 -0.007 HAC XXO 15 
XXO HAD H2  H 0 1 N N N -39.293 -8.143  8.212  5.234  0.146  0.004  HAD XXO 16 
XXO HAE H3  H 0 1 N N N -36.848 -7.785  9.485  3.144  1.847  0.003  HAE XXO 17 
XXO HAH H4  H 0 1 N N N -36.974 -9.344  15.653 -0.998 3.388  -0.000 HAH XXO 18 
XXO HAI H5  H 0 1 N N N -34.422 -9.544  15.161 -2.964 1.911  -0.002 HAI XXO 19 
XXO HAK H6  H 0 1 N N N -35.316 -9.230  10.989 -0.299 -1.457 0.007  HAK XXO 20 
XXO H1  H7  H 0 1 N N N -31.715 -10.543 12.715 -4.926 -0.958 -0.006 H1  XXO 21 
# 
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 
XXO CAD CAE SING Y N 1  
XXO CAD CAC DOUB Y N 2  
XXO CAE CAA DOUB Y N 3  
XXO CAC OAB SING Y N 4  
XXO OAB CAA SING Y N 5  
XXO CAA CAF SING N N 6  
XXO CAK CAF DOUB Y N 7  
XXO CAK CAJ SING Y N 8  
XXO CAF NAG SING Y N 9  
XXO OAN CAL DOUB N N 10 
XXO CAL OAM SING N N 11 
XXO CAL CAJ SING N N 12 
XXO CAJ CAI DOUB Y N 13 
XXO NAG CAH DOUB Y N 14 
XXO CAI CAH SING Y N 15 
XXO CAC HAC SING N N 16 
XXO CAD HAD SING N N 17 
XXO CAE HAE SING N N 18 
XXO CAH HAH SING N N 19 
XXO CAI HAI SING N N 20 
XXO CAK HAK SING N N 21 
XXO OAM H1  SING N N 22 
# 
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 
XXO SMILES           ACDLabs              12.01 "c2(c1nccc(c1)C(O)=O)ccco2"                                               
XXO InChI            InChI                1.03  "InChI=1S/C10H7NO3/c12-10(13)7-3-4-11-8(6-7)9-2-1-5-14-9/h1-6H,(H,12,13)" 
XXO InChIKey         InChI                1.03  RDJBDQGUVODXPZ-UHFFFAOYSA-N                                               
XXO SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccnc(c1)c2occc2"                                                 
XXO SMILES           CACTVS               3.385 "OC(=O)c1ccnc(c1)c2occc2"                                                 
XXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)c2cc(ccn2)C(=O)O"                                               
XXO SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)c2cc(ccn2)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 
XXO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(furan-2-yl)pyridine-4-carboxylic acid" 
XXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(furan-2-yl)pyridine-4-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 
XXO "Create component" 2017-07-20 RCSB 
XXO "Initial release"  2017-11-15 RCSB 
# 
