data_A1D8V
# 
_chem_comp.id                                    A1D8V 
_chem_comp.name                                  "5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        198.649 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8V 
_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        8ZRN 
_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 
A1D8V C10  C1  C  0 1 Y N N N N N 157.605 117.738 90.973 -1.164 1.555  -0.201 C10  A1D8V 1  
A1D8V C13  C2  C  0 1 Y N N N N N 155.608 118.602 90.014 -2.905 -0.061 0.044  C13  A1D8V 2  
A1D8V C05  C3  C  0 1 N N S N N N 159.189 119.472 95.092 3.402  0.082  -0.391 C05  A1D8V 3  
A1D8V C06  C4  C  0 1 N N N N N N 158.950 119.464 96.606 4.414  -1.071 -0.442 C06  A1D8V 4  
A1D8V C07  C5  C  0 1 N N N N N N 159.977 120.603 96.628 5.262  -0.137 0.432  C07  A1D8V 5  
A1D8V C08  C6  C  0 1 N N N N N N 157.943 119.372 94.238 1.951  -0.386 -0.260 C08  A1D8V 6  
A1D8V C09  C7  C  0 1 Y N N N N N 157.352 118.500 92.106 -0.252 0.505  -0.182 C09  A1D8V 7  
A1D8V C11  C8  C  0 1 Y N N N N N 156.210 119.285 92.121 -0.723 -0.794 -0.054 C11  A1D8V 8  
A1D8V C12  C9  C  0 1 Y N N N N N 156.721 117.785 89.903 -2.513 1.259  -0.085 C12  A1D8V 9  
A1D8V N03  N1  N  0 1 N N N N N N 159.645 120.877 95.210 4.007  0.485  0.893  N03  A1D8V 10 
A1D8V N04  N2  N  0 1 Y N N N N N 155.328 119.357 91.099 -2.015 -1.035 0.048  N04  A1D8V 11 
A1D8V O02  O1  O  0 1 N N N N N N 158.199 118.470 93.162 1.081  0.748  -0.288 O02  A1D8V 12 
A1D8V CL01 CL1 CL 0 0 N N N N N N 154.465 118.721 88.742 -4.593 -0.443 0.182  CL01 A1D8V 13 
A1D8V H1   H1  H  0 1 N N N N N N 158.484 117.112 90.924 -0.829 2.577  -0.299 H1   A1D8V 14 
A1D8V H2   H2  H  0 1 N N N N N N 159.982 118.776 94.782 3.539  0.816  -1.185 H2   A1D8V 15 
A1D8V H3   H3  H  0 1 N N N N N N 157.934 119.742 96.923 4.083  -1.978 0.064  H3   A1D8V 16 
A1D8V H4   H4  H  0 1 N N N N N N 159.257 118.544 97.125 4.830  -1.256 -1.432 H4   A1D8V 17 
A1D8V H5   H5  H  0 1 N N N N N N 161.014 120.277 96.798 5.805  -0.656 1.222  H5   A1D8V 18 
A1D8V H6   H6  H  0 1 N N N N N N 159.732 121.423 97.319 5.897  0.538  -0.142 H6   A1D8V 19 
A1D8V H7   H7  H  0 1 N N N N N N 157.688 120.364 93.837 1.708  -1.051 -1.089 H7   A1D8V 20 
A1D8V H8   H8  H  0 1 N N N N N N 157.107 118.996 94.846 1.824  -0.918 0.682  H8   A1D8V 21 
A1D8V H9   H9  H  0 1 N N N N N N 156.013 119.876 93.003 -0.023 -1.616 -0.039 H9   A1D8V 22 
A1D8V H10  H10 H  0 1 N N N N N N 156.896 117.202 89.011 -3.248 2.050  -0.087 H10  A1D8V 23 
A1D8V H11  H11 H  0 1 N N N N N N 160.432 121.107 94.637 4.100  1.488  0.950  H11  A1D8V 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 
A1D8V CL01 C13 SING N N 1  
A1D8V C12  C13 DOUB Y N 2  
A1D8V C12  C10 SING Y N 3  
A1D8V C13  N04 SING Y N 4  
A1D8V C10  C09 DOUB Y N 5  
A1D8V N04  C11 DOUB Y N 6  
A1D8V C09  C11 SING Y N 7  
A1D8V C09  O02 SING N N 8  
A1D8V O02  C08 SING N N 9  
A1D8V C08  C05 SING N N 10 
A1D8V C05  N03 SING N N 11 
A1D8V C05  C06 SING N N 12 
A1D8V N03  C07 SING N N 13 
A1D8V C06  C07 SING N N 14 
A1D8V C10  H1  SING N N 15 
A1D8V C05  H2  SING N N 16 
A1D8V C06  H3  SING N N 17 
A1D8V C06  H4  SING N N 18 
A1D8V C07  H5  SING N N 19 
A1D8V C07  H6  SING N N 20 
A1D8V C08  H7  SING N N 21 
A1D8V C08  H8  SING N N 22 
A1D8V C11  H9  SING N N 23 
A1D8V C12  H10 SING N N 24 
A1D8V N03  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 
A1D8V InChI            InChI                1.06  "InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1" 
A1D8V InChIKey         InChI                1.06  MKTAGSRKQIGEBH-ZETCQYMHSA-N                                                             
A1D8V SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(OC[C@@H]2CCN2)cn1"                                                             
A1D8V SMILES           CACTVS               3.385 "Clc1ccc(OC[CH]2CCN2)cn1"                                                               
A1D8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1OC[C@@H]2CCN2)Cl"                                                             
A1D8V SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1OCC2CCN2)Cl"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D8V 
_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        "5-[[(2~{S})-azetidin-2-yl]methoxy]-2-chloranyl-pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8V "Create component" 2024-06-07 PDBC 
A1D8V "Initial release"  2025-04-30 RCSB 
# 
