data_A1EFC
# 
_chem_comp.id                                    A1EFC 
_chem_comp.name                                  "(3-pyrimidin-5-ylphenyl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        186.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFC 
_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        9KES 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EFC N1  N1  N 0 1 Y N N N N N 40.269 -18.836 24.700 -3.681 0.604  -0.197 N1  A1EFC 1  
A1EFC C4  C1  C 0 1 Y N N N N N 39.980 -16.102 19.723 1.685  2.208  -0.041 C4  A1EFC 2  
A1EFC C5  C2  C 0 1 Y N N N N N 39.975 -16.843 20.889 0.358  1.829  -0.082 C5  A1EFC 3  
A1EFC C6  C3  C 0 1 Y N N N N N 39.289 -16.400 22.016 0.015  0.486  0.060  C6  A1EFC 4  
A1EFC C7  C4  C 0 1 Y N N N N N 38.629 -15.172 21.937 1.015  -0.467 0.243  C7  A1EFC 5  
A1EFC C8  C5  C 0 1 Y N N N N N 39.286 -17.183 23.272 -1.409 0.073  0.017  C8  A1EFC 6  
A1EFC C10 C6  C 0 1 Y N N N N N 39.273 -18.596 25.538 -3.980 -0.673 -0.060 C10 A1EFC 7  
A1EFC C1  C7  C 0 1 N N N N N N 37.899 -13.097 20.717 3.420  -1.107 0.481  C1  A1EFC 8  
A1EFC C11 C8  C 0 1 Y N N N N N 38.305 -17.038 24.233 -1.772 -1.269 0.159  C11 A1EFC 9  
A1EFC C2  C9  C 0 1 Y N N N N N 38.627 -14.414 20.769 2.338  -0.077 0.283  C2  A1EFC 10 
A1EFC C3  C10 C 0 1 Y N N N N N 39.311 -14.892 19.666 2.673  1.257  0.136  C3  A1EFC 11 
A1EFC C9  C11 C 0 1 Y N N N N N 40.253 -18.127 23.566 -2.425 1.015  -0.165 C9  A1EFC 12 
A1EFC N2  N2  N 0 1 Y N N N N N 38.284 -17.730 25.374 -3.053 -1.593 0.115  N2  A1EFC 13 
A1EFC O1  O1  O 0 1 N N N N N N 37.956 -12.516 19.424 3.850  -1.597 -0.791 O1  A1EFC 14 
A1EFC H1  H1  H 0 1 N N N N N N 40.507 -16.468 18.854 1.952  3.249  -0.152 H1  A1EFC 15 
A1EFC H2  H2  H 0 1 N N N N N N 40.511 -17.780 20.926 -0.413 2.572  -0.224 H2  A1EFC 16 
A1EFC H3  H3  H 0 1 N N N N N N 38.106 -14.800 22.806 0.754  -1.510 0.354  H3  A1EFC 17 
A1EFC H4  H4  H 0 1 N N N N N N 39.266 -19.168 26.454 -5.017 -0.974 -0.090 H4  A1EFC 18 
A1EFC H5  H5  H 0 1 N N N N N N 38.360 -12.406 21.439 4.264  -0.653 1.000  H5  A1EFC 19 
A1EFC H6  H6  H 0 1 N N N N N N 36.846 -13.261 20.988 3.031  -1.934 1.075  H6  A1EFC 20 
A1EFC H7  H7  H 0 1 N N N N N N 37.513 -16.327 24.052 -1.018 -2.029 0.302  H7  A1EFC 21 
A1EFC H8  H8  H 0 1 N N N N N N 39.323 -14.316 18.752 3.710  1.558  0.167  H8  A1EFC 22 
A1EFC H9  H9  H 0 1 N N N N N N 41.036 -18.301 22.842 -2.188 2.062  -0.279 H9  A1EFC 23 
A1EFC H10 H10 H 0 1 N N N N N N 37.488 -11.689 19.427 4.548  -2.265 -0.740 H10 A1EFC 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 
A1EFC O1  C1  SING N N 1  
A1EFC C3  C4  DOUB Y N 2  
A1EFC C3  C2  SING Y N 3  
A1EFC C4  C5  SING Y N 4  
A1EFC C1  C2  SING N N 5  
A1EFC C2  C7  DOUB Y N 6  
A1EFC C5  C6  DOUB Y N 7  
A1EFC C7  C6  SING Y N 8  
A1EFC C6  C8  SING N N 9  
A1EFC C8  C9  DOUB Y N 10 
A1EFC C8  C11 SING Y N 11 
A1EFC C9  N1  SING Y N 12 
A1EFC C11 N2  DOUB Y N 13 
A1EFC N1  C10 DOUB Y N 14 
A1EFC N2  C10 SING Y N 15 
A1EFC C4  H1  SING N N 16 
A1EFC C5  H2  SING N N 17 
A1EFC C7  H3  SING N N 18 
A1EFC C10 H4  SING N N 19 
A1EFC C1  H5  SING N N 20 
A1EFC C1  H6  SING N N 21 
A1EFC C11 H7  SING N N 22 
A1EFC C3  H8  SING N N 23 
A1EFC C9  H9  SING N N 24 
A1EFC O1  H10 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 
A1EFC InChI            InChI                1.06  "InChI=1S/C11H10N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2" 
A1EFC InChIKey         InChI                1.06  PUCNXFUXTNDXKP-UHFFFAOYSA-N                                                
A1EFC SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(c1)c2cncnc2"                                                     
A1EFC SMILES           CACTVS               3.385 "OCc1cccc(c1)c2cncnc2"                                                     
A1EFC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2cncnc2)CO"                                                   
A1EFC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2cncnc2)CO"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EFC 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3-pyrimidin-5-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 
A1EFC "Create component" 2024-11-08 PDBC 
A1EFC "Initial release"  2025-08-27 RCSB 
# 
