data_X6P
# 
_chem_comp.id                                    X6P 
_chem_comp.name                                  "3-(1-methylpyrrol-2-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-27 
_chem_comp.pdbx_modified_date                    2018-01-05 
_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                        201.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X6P 
_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        5QAY 
_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 
X6P N   N1  N 0 1 Y N N 14.284 -90.805 150.866 2.344  0.993  -0.174 N   X6P 1  
X6P C   C1  C 0 1 N N N 15.207 -91.282 149.836 1.528  2.151  -0.546 C   X6P 2  
X6P O   O1  O 0 1 N N N 11.311 -96.869 149.829 -2.725 1.978  0.283  O   X6P 3  
X6P C1  C2  C 0 1 Y N N 12.945 -91.168 151.040 1.875  -0.274 0.060  C1  X6P 4  
X6P C10 C3  C 0 1 Y N N 13.534 -89.682 152.635 4.088  -0.254 0.328  C10 X6P 5  
X6P C11 C4  C 0 1 Y N N 14.623 -89.906 151.846 3.697  0.994  -0.007 C11 X6P 6  
X6P C2  C5  C 0 1 Y N N 12.242 -92.187 150.241 0.463  -0.707 -0.015 C2  X6P 7  
X6P C3  C6  C 0 1 Y N N 11.564 -91.894 149.062 0.154  -2.058 -0.187 C3  X6P 8  
X6P C4  C7  C 0 1 Y N N 10.928 -92.901 148.355 -1.164 -2.466 -0.252 C4  X6P 9  
X6P C5  C8  C 0 1 Y N N 10.955 -94.203 148.825 -2.185 -1.542 -0.148 C5  X6P 10 
X6P C6  C9  C 0 1 Y N N 11.618 -94.507 150.009 -1.890 -0.187 0.023  C6  X6P 11 
X6P C7  C10 C 0 1 N N N 11.584 -95.895 150.589 -2.983 0.800  0.133  C7  X6P 12 
X6P C8  C11 C 0 1 Y N N 12.269 -93.496 150.707 -0.562 0.230  0.090  C8  X6P 13 
X6P C9  C12 C 0 1 Y N N 12.476 -90.472 152.133 2.940  -1.063 0.373  C9  X6P 14 
X6P O1  O2  O 0 1 N N N 11.838 -95.983 151.805 -4.266 0.395  0.068  O1  X6P 15 
X6P H   H1  H 0 1 N N N 16.189 -90.805 149.973 1.114  2.609  0.352  H   X6P 16 
X6P H1  H2  H 0 1 N N N 15.316 -92.374 149.918 2.147  2.878  -1.072 H1  X6P 17 
X6P H2  H3  H 0 1 N N N 14.811 -91.027 148.842 0.714  1.829  -1.197 H2  X6P 18 
X6P H8  H4  H 0 1 N N N 13.489 -89.021 153.488 5.100  -0.573 0.527  H8  X6P 19 
X6P H9  H5  H 0 1 N N N 15.594 -89.450 151.972 4.346  1.849  -0.124 H9  X6P 20 
X6P H3  H6  H 0 1 N N N 11.534 -90.878 148.697 0.947  -2.786 -0.269 H3  X6P 21 
X6P H4  H7  H 0 1 N N N 10.410 -92.670 147.436 -1.398 -3.512 -0.386 H4  X6P 22 
X6P H5  H8  H 0 1 N N N 10.459 -94.986 148.270 -3.213 -1.867 -0.201 H5  X6P 23 
X6P H6  H9  H 0 1 N N N 12.800 -93.730 151.618 -0.328 1.276  0.228  H6  X6P 24 
X6P H7  H10 H 0 1 N N N 11.475 -90.522 152.535 2.908  -2.116 0.611  H7  X6P 25 
X6P H10 H11 H 0 1 N N N 11.795 -96.893 152.073 -4.947 1.078  0.145  H10 X6P 26 
# 
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 
X6P C4  C5  DOUB Y N 1  
X6P C4  C3  SING Y N 2  
X6P C5  C6  SING Y N 3  
X6P C3  C2  DOUB Y N 4  
X6P O   C7  DOUB N N 5  
X6P C   N   SING N N 6  
X6P C6  C7  SING N N 7  
X6P C6  C8  DOUB Y N 8  
X6P C2  C8  SING Y N 9  
X6P C2  C1  SING N N 10 
X6P C7  O1  SING N N 11 
X6P N   C1  SING Y N 12 
X6P N   C11 SING Y N 13 
X6P C1  C9  DOUB Y N 14 
X6P C11 C10 DOUB Y N 15 
X6P C9  C10 SING Y N 16 
X6P C   H   SING N N 17 
X6P C   H1  SING N N 18 
X6P C   H2  SING N N 19 
X6P C10 H8  SING N N 20 
X6P C11 H9  SING N N 21 
X6P C3  H3  SING N N 22 
X6P C4  H4  SING N N 23 
X6P C5  H5  SING N N 24 
X6P C8  H6  SING N N 25 
X6P C9  H7  SING N N 26 
X6P O1  H10 SING N N 27 
# 
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 
X6P InChI            InChI                1.03  "InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)" 
X6P InChIKey         InChI                1.03  UIRGFNLTEWMULM-UHFFFAOYSA-N                                                        
X6P SMILES_CANONICAL CACTVS               3.385 "Cn1cccc1c2cccc(c2)C(O)=O"                                                         
X6P SMILES           CACTVS               3.385 "Cn1cccc1c2cccc(c2)C(O)=O"                                                         
X6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cccc1c2cccc(c2)C(=O)O"                                                         
X6P SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1cccc1c2cccc(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 
X6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1-methylpyrrol-2-yl)benzoic 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 
X6P "Create component" 2017-07-27 RCSB 
X6P "Initial release"  2018-01-10 RCSB 
# 
