data_F4K
# 
_chem_comp.id                                    F4K 
_chem_comp.name                                  "(4-pyrrol-1-ylphenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-28 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        173.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F4K 
_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        6GMQ 
_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 
F4K C10 C1  C 0 1 Y N N 36.422 56.951 6.465  -2.658 1.109  -0.066 C10 F4K 1  
F4K C13 C2  C 0 1 Y N N 37.333 58.346 7.879  -2.657 -1.110 -0.070 C13 F4K 2  
F4K C02 C3  C 0 1 N N N 37.425 52.974 11.436 3.797  0.001  0.404  C02 F4K 3  
F4K C03 C4  C 0 1 Y N N 37.211 54.088 10.494 2.294  0.000  0.296  C03 F4K 4  
F4K C04 C5  C 0 1 Y N N 36.322 55.134 10.747 1.606  -1.198 0.247  C04 F4K 5  
F4K C05 C6  C 0 1 Y N N 36.200 56.159 9.805  0.228  -1.201 0.147  C05 F4K 6  
F4K C06 C7  C 0 1 Y N N 36.972 56.120 8.635  -0.465 0.000  0.095  C06 F4K 7  
F4K C07 C8  C 0 1 Y N N 37.866 55.079 8.404  0.228  1.202  0.144  C07 F4K 8  
F4K C08 C9  C 0 1 Y N N 37.982 54.066 9.337  1.606  1.199  0.250  C08 F4K 9  
F4K C11 C10 C 0 1 Y N N 36.544 58.183 5.842  -3.940 0.705  -0.165 C11 F4K 10 
F4K C12 C11 C 0 1 Y N N 37.119 59.072 6.733  -3.940 -0.705 -0.168 C12 F4K 11 
F4K N09 N1  N 0 1 Y N N 36.893 57.088 7.706  -1.863 -0.000 -0.007 N09 F4K 12 
F4K O01 O1  O 0 1 N N N 38.772 52.694 11.543 4.370  -0.001 -0.905 O01 F4K 13 
F4K H1  H1  H 0 1 N N N 36.021 56.049 6.028  -2.317 2.134  -0.043 H1  F4K 14 
F4K H2  H2  H 0 1 N N N 37.786 58.728 8.782  -2.317 -2.134 -0.045 H2  F4K 15 
F4K H3  H3  H 0 1 N N N 37.032 53.253 12.425 4.123  0.891  0.942  H3  F4K 16 
F4K H4  H4  H 0 1 N N N 36.896 52.082 11.070 4.123  -0.889 0.944  H4  F4K 17 
F4K H5  H5  H 0 1 N N N 35.738 55.151 11.655 2.146  -2.132 0.287  H5  F4K 18 
F4K H6  H6  H 0 1 N N N 35.515 56.976 9.977  -0.308 -2.138 0.108  H6  F4K 19 
F4K H7  H7  H 0 1 N N N 38.463 55.063 7.504  -0.308 2.138  0.103  H7  F4K 20 
F4K H8  H8  H 0 1 N N N 38.674 53.254 9.167  2.146  2.133  0.288  H8  F4K 21 
F4K H9  H9  H 0 1 N N N 36.241 58.411 4.831  -4.809 1.343  -0.230 H9  F4K 22 
F4K H10 H10 H 0 1 N N N 37.350 60.113 6.564  -4.808 -1.344 -0.236 H10 F4K 23 
F4K H11 H11 H 0 1 N N N 38.899 51.976 12.152 5.337  -0.001 -0.912 H11 F4K 24 
# 
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 
F4K C11 C10 DOUB Y N 1  
F4K C11 C12 SING Y N 2  
F4K C10 N09 SING Y N 3  
F4K C12 C13 DOUB Y N 4  
F4K N09 C13 SING Y N 5  
F4K N09 C06 SING N N 6  
F4K C07 C06 DOUB Y N 7  
F4K C07 C08 SING Y N 8  
F4K C06 C05 SING Y N 9  
F4K C08 C03 DOUB Y N 10 
F4K C05 C04 DOUB Y N 11 
F4K C03 C04 SING Y N 12 
F4K C03 C02 SING N N 13 
F4K C02 O01 SING N N 14 
F4K C10 H1  SING N N 15 
F4K C13 H2  SING N N 16 
F4K C02 H3  SING N N 17 
F4K C02 H4  SING N N 18 
F4K C04 H5  SING N N 19 
F4K C05 H6  SING N N 20 
F4K C07 H7  SING N N 21 
F4K C08 H8  SING N N 22 
F4K C11 H9  SING N N 23 
F4K C12 H10 SING N N 24 
F4K O01 H11 SING N N 25 
# 
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 
F4K InChI            InChI                1.03  "InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2" 
F4K InChIKey         InChI                1.03  LQQQPLUFBVYLRE-UHFFFAOYSA-N                                           
F4K SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(cc1)n2cccc2"                                                 
F4K SMILES           CACTVS               3.385 "OCc1ccc(cc1)n2cccc2"                                                 
F4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2)CO"                                               
F4K SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2)CO"                                               
# 
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 
F4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-pyrrol-1-ylphenyl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F4K "Create component" 2018-05-28 EBI  
F4K "Initial release"  2018-08-08 RCSB 
# 
