data_A1AXP
# 
_chem_comp.id                                    A1AXP 
_chem_comp.name                                  "[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        190.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXP 
_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        7HAH 
_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 
A1AXP C1  C1  C 0 1 N N N N N N 5.861  -15.998 -25.367 4.832  1.055  0.150  C1  A1AXP 1  
A1AXP C2  C2  C 0 1 Y N N N N N 5.051  -14.851 -24.913 3.520  0.316  0.093  C2  A1AXP 2  
A1AXP C3  C3  C 0 1 Y N N N N N 3.594  -13.453 -24.404 1.463  -0.188 -0.020 C3  A1AXP 3  
A1AXP N1  N1  N 0 1 Y N N N N N 3.772  -14.701 -24.958 2.328  0.851  -0.001 N1  A1AXP 4  
A1AXP N2  N2  N 0 1 Y N N N N N 4.684  -12.864 -24.007 2.174  -1.283 0.059  N2  A1AXP 5  
A1AXP O1  O1  O 0 1 Y N N N N N 5.688  -13.811 -24.354 3.354  -1.010 0.122  O1  A1AXP 6  
A1AXP C10 C4  C 0 1 Y N N N N N 2.068  -11.499 -24.201 -0.640 1.142  -0.192 C10 A1AXP 7  
A1AXP C4  C5  C 0 1 Y N N N N N 2.261  -12.869 -24.249 -0.015 -0.101 -0.114 C4  A1AXP 8  
A1AXP C5  C6  C 0 1 Y N N N N N 1.162  -13.703 -24.183 -0.784 -1.263 -0.124 C5  A1AXP 9  
A1AXP C6  C7  C 0 1 Y N N N N N -0.113 -13.183 -24.053 -2.159 -1.177 -0.211 C6  A1AXP 10 
A1AXP C7  C8  C 0 1 Y N N N N N -0.314 -11.813 -24.004 -2.774 0.060  -0.289 C7  A1AXP 11 
A1AXP C8  C9  C 0 1 N N N N N N -1.708 -11.255 -23.859 -4.275 0.147  -0.385 C8  A1AXP 12 
A1AXP C9  C10 C 0 1 Y N N N N N 0.791  -10.978 -24.076 -2.015 1.216  -0.274 C9  A1AXP 13 
A1AXP O2  O2  O 0 1 N N N N N N -2.434 -11.512 -25.047 -4.832 0.219  0.929  O2  A1AXP 14 
A1AXP H13 H1  H 0 1 N N N N N N 5.200  -16.773 -25.781 5.083  1.269  1.189  H13 A1AXP 15 
A1AXP H11 H2  H 0 1 N N N N N N 6.566  -15.665 -26.143 5.615  0.440  -0.294 H11 A1AXP 16 
A1AXP H12 H3  H 0 1 N N N N N N 6.421  -16.411 -24.515 4.746  1.990  -0.403 H12 A1AXP 17 
A1AXP H10 H4  H 0 1 N N N N N N 2.917  -10.834 -24.261 -0.048 2.046  -0.185 H10 A1AXP 18 
A1AXP H5  H5  H 0 1 N N N N N N 1.300  -14.773 -24.233 -0.305 -2.229 -0.064 H5  A1AXP 19 
A1AXP H6  H6  H 0 1 N N N N N N -0.959 -13.851 -23.989 -2.756 -2.077 -0.219 H6  A1AXP 20 
A1AXP H82 H7  H 0 1 N N N N N N -2.211 -11.737 -23.008 -4.552 1.039  -0.946 H82 A1AXP 21 
A1AXP H83 H8  H 0 1 N N N N N N -1.655 -10.170 -23.687 -4.659 -0.737 -0.895 H83 A1AXP 22 
A1AXP H9  H9  H 0 1 N N N N N N 0.654  -9.908  -24.034 -2.500 2.179  -0.336 H9  A1AXP 23 
A1AXP H2  H10 H 0 1 N N N N N N -3.314 -11.163 -24.963 -5.798 0.277  0.944  H2  A1AXP 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 
A1AXP C1  C2  SING N N 1  
A1AXP C2  N1  DOUB Y N 2  
A1AXP C2  O1  SING Y N 3  
A1AXP N1  C3  SING Y N 4  
A1AXP C3  N2  DOUB Y N 5  
A1AXP C3  C4  SING N N 6  
A1AXP N2  O1  SING Y N 7  
A1AXP C4  C5  DOUB Y N 8  
A1AXP C4  C10 SING Y N 9  
A1AXP C5  C6  SING Y N 10 
A1AXP C6  C7  DOUB Y N 11 
A1AXP C7  C8  SING N N 12 
A1AXP C7  C9  SING Y N 13 
A1AXP C8  O2  SING N N 14 
A1AXP C9  C10 DOUB Y N 15 
A1AXP C1  H13 SING N N 16 
A1AXP C1  H11 SING N N 17 
A1AXP C1  H12 SING N N 18 
A1AXP C10 H10 SING N N 19 
A1AXP C5  H5  SING N N 20 
A1AXP C6  H6  SING N N 21 
A1AXP C8  H82 SING N N 22 
A1AXP C8  H83 SING N N 23 
A1AXP C9  H9  SING N N 24 
A1AXP O2  H2  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 
A1AXP SMILES           ACDLabs              12.01 "OCc1ccc(cc1)c1nc(C)on1"                                                     
A1AXP InChI            InChI                1.06  "InChI=1S/C10H10N2O2/c1-7-11-10(12-14-7)9-4-2-8(6-13)3-5-9/h2-5,13H,6H2,1H3" 
A1AXP InChIKey         InChI                1.06  UHBVGEHXKLYGON-UHFFFAOYSA-N                                                  
A1AXP SMILES_CANONICAL CACTVS               3.385 "Cc1onc(n1)c2ccc(CO)cc2"                                                     
A1AXP SMILES           CACTVS               3.385 "Cc1onc(n1)c2ccc(CO)cc2"                                                     
A1AXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(no1)c2ccc(cc2)CO"                                                     
A1AXP SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(no1)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 
A1AXP "SYSTEMATIC NAME" ACDLabs              12.01 "[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol" 
A1AXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-(5-methyl-1,2,4-oxadiazol-3-yl)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 
A1AXP "Create component" 2024-07-11 RCSB 
A1AXP "Initial release"  2025-03-26 RCSB 
# 
