data_92P
# 
_chem_comp.id                                    92P 
_chem_comp.name                                  "1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C9 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                     2013-02-04 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        176.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     92P 
_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        3ZLS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
92P C1   C1   C 0 1 Y N N -20.813 26.503 -3.013 -2.586 1.702  0.001  C1   92P 1  
92P C2   C2   C 0 1 Y N N -22.096 27.027 -2.991 -3.433 0.606  0.000  C2   92P 2  
92P N3   N3   N 0 1 Y N N -22.364 28.340 -2.899 -2.966 -0.625 0.000  N3   92P 3  
92P C4   C4   C 0 1 Y N N -19.735 27.372 -2.929 -1.217 1.501  0.000  C4   92P 4  
92P N5   N5   N 0 1 Y N N -21.346 30.543 -2.743 -0.933 -2.043 0.000  N5   92P 5  
92P C6   C6   C 0 1 Y N N -20.055 30.996 -2.710 0.395  -1.775 0.000  C6   92P 6  
92P C7   C7   C 0 1 Y N N -19.176 29.933 -2.755 0.592  -0.424 -0.000 C7   92P 7  
92P C8   C8   C 0 1 Y N N -19.989 28.738 -2.820 -0.747 0.190  -0.000 C8   92P 8  
92P C9   C9   C 0 1 Y N N -21.313 29.180 -2.809 -1.663 -0.876 -0.000 C9   92P 9  
92P C10  C10  C 0 1 N N N -17.692 29.948 -2.790 1.882  0.277  -0.000 C10  92P 10 
92P O11  O11  O 0 1 N N N -16.999 28.959 -2.827 1.913  1.492  -0.000 O11  92P 11 
92P O12  O12  O 0 1 N N N -17.211 31.193 -2.801 3.032  -0.427 0.000  O12  92P 12 
92P C13  C13  C 0 1 N N N -15.775 31.329 -2.699 4.269  0.332  0.000  C13  92P 13 
92P H1   H1   H 0 1 N N N -20.655 25.438 -3.094 -2.990 2.704  -0.004 H1   92P 14 
92P H2   H2   H 0 1 N N N -22.928 26.341 -3.051 -4.501 0.765  0.001  H2   92P 15 
92P H4   H4   H 0 1 N N N -18.722 26.998 -2.948 -0.532 2.337  0.000  H4   92P 16 
92P H5   H5   H 0 1 N N N -22.169 31.111 -2.722 -1.316 -2.934 0.001  H5   92P 17 
92P H6   H6   H 0 1 N N N -19.766 32.035 -2.656 1.179  -2.517 -0.000 H6   92P 18 
92P H131 H131 H 0 0 N N N -15.505 32.395 -2.719 4.310  0.960  -0.890 H131 92P 19 
92P H132 H132 H 0 0 N N N -15.431 30.881 -1.755 4.310  0.960  0.890  H132 92P 20 
92P H133 H133 H 0 0 N N N -15.297 30.814 -3.545 5.116  -0.354 0.001  H133 92P 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 
92P C1  C2   SING Y N 1  
92P C1  C4   DOUB Y N 2  
92P C2  N3   DOUB Y N 3  
92P N3  C9   SING Y N 4  
92P C4  C8   SING Y N 5  
92P N5  C6   SING Y N 6  
92P N5  C9   SING Y N 7  
92P C6  C7   DOUB Y N 8  
92P C7  C8   SING Y N 9  
92P C7  C10  SING N N 10 
92P C8  C9   DOUB Y N 11 
92P C10 O11  DOUB N N 12 
92P C10 O12  SING N N 13 
92P O12 C13  SING N N 14 
92P C1  H1   SING N N 15 
92P C2  H2   SING N N 16 
92P C4  H4   SING N N 17 
92P N5  H5   SING N N 18 
92P C6  H6   SING N N 19 
92P C13 H131 SING N N 20 
92P C13 H132 SING N N 21 
92P C13 H133 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 
92P SMILES           ACDLabs              12.01 "O=C(OC)c2c1cccnc1nc2"                                                     
92P InChI            InChI                1.03  "InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)" 
92P InChIKey         InChI                1.03  XYRUNIAHPKBUJT-UHFFFAOYSA-N                                                
92P SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1c[nH]c2ncccc12"                                                  
92P SMILES           CACTVS               3.385 "COC(=O)c1c[nH]c2ncccc12"                                                  
92P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)c1c[nH]c2c1cccn2"                                                  
92P SMILES           "OpenEye OEToolkits" 1.9.2 "COC(=O)c1c[nH]c2c1cccn2"                                                  
# 
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 
92P "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate" 
92P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
92P "Create component"  2013-02-04 EBI  
92P "Initial release"   2013-05-22 RCSB 
92P "Modify descriptor" 2014-09-05 RCSB 
# 
