data_A1AXA
# 
_chem_comp.id                                    A1AXA 
_chem_comp.name                                  "{4-[(oxan-4-yl)oxy]phenyl}methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        208.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXA 
_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        7H9O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AXA C2   C1  C 0 1 Y N N N N N -0.046 -12.484 -24.101 -3.091 0.000  0.328  C2   A1AXA 1  
A1AXA C4   C2  C 0 1 Y N N N N N 1.963  -13.833 -24.074 -0.740 0.436  0.452  C4   A1AXA 2  
A1AXA C6   C3  C 0 1 N N N N N N 5.042  -13.488 -25.188 1.835  -0.333 0.133  C6   A1AXA 3  
A1AXA C7   C4  C 0 1 N N N N N N 6.230  -13.717 -24.278 3.111  -1.152 0.352  C7   A1AXA 4  
A1AXA C9   C5  C 0 1 N N N N N N 5.589  -15.795 -26.073 3.283  1.633  -0.385 C9   A1AXA 5  
A1AXA C10  C6  C 0 1 N N N N N N 4.528  -14.745 -25.857 2.120  0.773  -0.888 C10  A1AXA 6  
A1AXA C11  C7  C 0 1 Y N N N N N 2.119  -11.461 -24.404 -1.535 -1.626 -0.488 C11  A1AXA 7  
A1AXA C12  C8  C 0 1 Y N N N N N 0.738  -11.361 -24.311 -2.837 -1.227 -0.257 C12  A1AXA 8  
A1AXA O1   O1  O 0 1 N N N N N N -2.168 -11.618 -25.006 -5.007 1.143  -0.550 O1   A1AXA 9  
A1AXA O2   O2  O 0 1 N N N N N N 4.074  -12.734 -24.369 0.799  -1.185 -0.362 O2   A1AXA 10 
A1AXA C1   C9  C 0 1 N N N N N N -1.545 -12.374 -23.976 -4.512 0.431  0.586  C1   A1AXA 11 
A1AXA C3   C10 C 0 1 Y N N N N N 0.584  -13.715 -23.981 -2.044 0.831  0.682  C3   A1AXA 12 
A1AXA C5   C11 C 0 1 Y N N N N N 2.724  -12.702 -24.308 -0.482 -0.795 -0.134 C5   A1AXA 13 
A1AXA C8   C12 C 0 1 N N N N N N 7.164  -14.842 -24.661 4.235  -0.218 0.807  C8   A1AXA 14 
A1AXA O3   O3  O 0 1 N N N N N N 6.893  -15.247 -25.988 4.428  0.805  -0.172 O3   A1AXA 15 
A1AXA H4   H1  H 0 1 N N N N N N 2.437  -14.797 -23.965 0.078  1.085  0.729  H4   A1AXA 16 
A1AXA H6   H2  H 0 1 N N N N N N 5.382  -12.817 -25.991 1.521  0.113  1.077  H6   A1AXA 17 
A1AXA H72  H3  H 0 1 N N N N N N 6.818  -12.787 -24.255 2.932  -1.906 1.118  H72  A1AXA 18 
A1AXA H73  H4  H 0 1 N N N N N N 5.843  -13.931 -23.271 3.396  -1.638 -0.580 H73  A1AXA 19 
A1AXA H92  H5  H 0 1 N N N N N N 5.453  -16.239 -27.070 3.518  2.395  -1.128 H92  A1AXA 20 
A1AXA H93  H6  H 0 1 N N N N N N 5.480  -16.576 -25.306 3.001  2.112  0.552  H93  A1AXA 21 
A1AXA H103 H7  H 0 0 N N N N N N 3.737  -15.176 -25.226 2.385  0.325  -1.845 H103 A1AXA 22 
A1AXA H102 H8  H 0 0 N N N N N N 4.107  -14.470 -26.836 1.233  1.394  -1.008 H102 A1AXA 23 
A1AXA H11  H9  H 0 1 N N N N N N 2.719  -10.575 -24.551 -1.337 -2.585 -0.944 H11  A1AXA 24 
A1AXA H121 H10 H 0 0 N N N N N N 0.267  -10.393 -24.404 -3.657 -1.873 -0.532 H121 A1AXA 25 
A1AXA HO1  H11 H 0 1 N N N N N N -3.106 -11.594 -24.859 -5.919 1.451  -0.454 HO1  A1AXA 26 
A1AXA H13  H12 H 0 1 N N N N N N -1.775 -11.897 -23.012 -5.132 -0.449 0.761  H13  A1AXA 27 
A1AXA H12  H13 H 0 1 N N N N N N -1.967 -13.390 -23.992 -4.543 1.078  1.462  H12  A1AXA 28 
A1AXA H3   H14 H 0 1 N N N N N N -0.012 -14.600 -23.812 -2.245 1.788  1.138  H3   A1AXA 29 
A1AXA H82  H15 H 0 1 N N N N N N 8.205  -14.495 -24.589 3.966  0.238  1.760  H82  A1AXA 30 
A1AXA H83  H16 H 0 1 N N N N N N 7.013  -15.692 -23.980 5.157  -0.788 0.924  H83  A1AXA 31 
# 
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 
A1AXA O1  C1   SING N N 1  
A1AXA C1  C2   SING N N 2  
A1AXA C2  C3   DOUB Y N 3  
A1AXA C2  C12  SING Y N 4  
A1AXA C3  C4   SING Y N 5  
A1AXA C4  C5   DOUB Y N 6  
A1AXA C5  O2   SING N N 7  
A1AXA C5  C11  SING Y N 8  
A1AXA O2  C6   SING N N 9  
A1AXA C6  C7   SING N N 10 
A1AXA C6  C10  SING N N 11 
A1AXA C7  C8   SING N N 12 
A1AXA C8  O3   SING N N 13 
A1AXA O3  C9   SING N N 14 
A1AXA C9  C10  SING N N 15 
A1AXA C11 C12  DOUB Y N 16 
A1AXA C4  H4   SING N N 17 
A1AXA C6  H6   SING N N 18 
A1AXA C7  H72  SING N N 19 
A1AXA C7  H73  SING N N 20 
A1AXA C9  H92  SING N N 21 
A1AXA C9  H93  SING N N 22 
A1AXA C10 H103 SING N N 23 
A1AXA C10 H102 SING N N 24 
A1AXA C11 H11  SING N N 25 
A1AXA C12 H121 SING N N 26 
A1AXA O1  HO1  SING N N 27 
A1AXA C1  H13  SING N N 28 
A1AXA C1  H12  SING N N 29 
A1AXA C3  H3   SING N N 30 
A1AXA C8  H82  SING N N 31 
A1AXA C8  H83  SING N N 32 
# 
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 
A1AXA SMILES           ACDLabs              12.01 "OCc1ccc(cc1)OC1CCOCC1"                                                          
A1AXA InChI            InChI                1.06  "InChI=1S/C12H16O3/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12-13H,5-9H2" 
A1AXA InChIKey         InChI                1.06  VFZJVDCLRTTYDL-UHFFFAOYSA-N                                                      
A1AXA SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(OC2CCOCC2)cc1"                                                          
A1AXA SMILES           CACTVS               3.385 "OCc1ccc(OC2CCOCC2)cc1"                                                          
A1AXA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CO)OC2CCOCC2"                                                          
A1AXA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CO)OC2CCOCC2"                                                          
# 
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 
A1AXA "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[(oxan-4-yl)oxy]phenyl}methanol" 
A1AXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-(oxan-4-yloxy)phenyl]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 
A1AXA "Create component" 2024-07-10 RCSB 
A1AXA "Initial release"  2025-03-26 RCSB 
# 
