data_A1AYY
# 
_chem_comp.id                                    A1AYY 
_chem_comp.name                                  "[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        178.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYY 
_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        7HAS 
_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 
A1AYY C1   C1  C 0 1 N N N N N N 8.229  -10.439 -22.780 2.742  -1.469 0.134  C1   A1AYY 1  
A1AYY C10  C2  C 0 1 N N N N N N 6.785  -14.461 -25.101 -2.476 0.807  0.606  C10  A1AYY 2  
A1AYY C2   C3  C 0 1 Y N N N N N 6.842  -10.875 -23.160 1.820  -0.286 -0.008 C2   A1AYY 3  
A1AYY C3   C4  C 0 1 Y N N N N N 5.711  -10.119 -22.887 2.337  0.992  0.054  C3   A1AYY 4  
A1AYY C4   C5  C 0 1 Y N N N N N 4.476  -10.597 -23.279 1.483  2.079  -0.077 C4   A1AYY 5  
A1AYY C5   C6  C 0 1 Y N N N N N 4.383  -11.812 -23.938 0.134  1.839  -0.268 C5   A1AYY 6  
A1AYY C6   C7  C 0 1 Y N N N N N 5.570  -12.498 -24.170 -0.318 0.525  -0.321 C6   A1AYY 7  
A1AYY C7   C8  C 0 1 N N N N N N 4.387  -14.373 -25.312 -1.939 -1.191 -0.538 C7   A1AYY 8  
A1AYY C8   C9  C 0 1 N N N N N N 4.924  -15.750 -25.630 -3.458 -1.280 -0.220 C8   A1AYY 9  
A1AYY C9   C10 C 0 1 N N N N N N 6.294  -15.429 -26.153 -3.658 -0.155 0.821  C9   A1AYY 10 
A1AYY N1   N1  N 0 1 N N N N N N 5.578  -13.693 -24.812 -1.671 0.269  -0.512 N1   A1AYY 11 
A1AYY N2   N2  N 0 1 Y N N N N N 6.777  -12.051 -23.799 0.529  -0.485 -0.196 N2   A1AYY 12 
A1AYY O1   O1  O 0 1 N N N N N N 9.189  -10.977 -23.664 4.082  -1.009 0.321  O1   A1AYY 13 
A1AYY H13  H1  H 0 1 N N N N N N 8.447  -10.784 -21.759 2.439  -2.065 0.995  H13  A1AYY 14 
A1AYY H12  H2  H 0 1 N N N N N N 8.283  -9.341  -22.815 2.690  -2.080 -0.767 H12  A1AYY 15 
A1AYY H102 H3  H 0 0 N N N N N N 7.585  -13.816 -25.493 -2.846 1.801  0.352  H102 A1AYY 16 
A1AYY H103 H4  H 0 0 N N N N N N 7.146  -14.991 -24.207 -1.868 0.857  1.510  H103 A1AYY 17 
A1AYY H3   H5  H 0 1 N N N N N N 5.795  -9.171  -22.376 3.396  1.145  0.205  H3   A1AYY 18 
A1AYY H4   H6  H 0 1 N N N N N N 3.584  -10.024 -23.072 1.863  3.089  -0.032 H4   A1AYY 19 
A1AYY H5   H7  H 0 1 N N N N N N 3.431  -12.209 -24.257 -0.558 2.661  -0.374 H5   A1AYY 20 
A1AYY H73  H8  H 0 1 N N N N N N 3.600  -14.418 -24.545 -1.355 -1.701 0.229  H73  A1AYY 21 
A1AYY H72  H9  H 0 1 N N N N N N 3.993  -13.879 -26.213 -1.726 -1.609 -1.522 H72  A1AYY 22 
A1AYY H83  H10 H 0 1 N N N N N N 4.976  -16.378 -24.729 -4.051 -1.089 -1.115 H83  A1AYY 23 
A1AYY H82  H11 H 0 1 N N N N N N 4.311  -16.253 -26.393 -3.707 -2.251 0.208  H82  A1AYY 24 
A1AYY H92  H12 H 0 1 N N N N N N 6.928  -16.327 -26.203 -3.634 -0.565 1.831  H92  A1AYY 25 
A1AYY H93  H13 H 0 1 N N N N N N 6.247  -14.957 -27.146 -4.602 0.361  0.644  H93  A1AYY 26 
A1AYY HO1  H14 H 0 1 N N N N N N 10.056 -10.688 -23.404 4.731  -1.719 0.419  HO1  A1AYY 27 
# 
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 
A1AYY O1  C1   SING N N 1  
A1AYY C1  C2   SING N N 2  
A1AYY C2  C3   DOUB Y N 3  
A1AYY C2  N2   SING Y N 4  
A1AYY C3  C4   SING Y N 5  
A1AYY C4  C5   DOUB Y N 6  
A1AYY C5  C6   SING Y N 7  
A1AYY C6  N1   SING N N 8  
A1AYY C6  N2   DOUB Y N 9  
A1AYY N1  C7   SING N N 10 
A1AYY N1  C10  SING N N 11 
A1AYY C7  C8   SING N N 12 
A1AYY C8  C9   SING N N 13 
A1AYY C9  C10  SING N N 14 
A1AYY C1  H13  SING N N 15 
A1AYY C1  H12  SING N N 16 
A1AYY C10 H102 SING N N 17 
A1AYY C10 H103 SING N N 18 
A1AYY C3  H3   SING N N 19 
A1AYY C4  H4   SING N N 20 
A1AYY C5  H5   SING N N 21 
A1AYY C7  H73  SING N N 22 
A1AYY C7  H72  SING N N 23 
A1AYY C8  H83  SING N N 24 
A1AYY C8  H82  SING N N 25 
A1AYY C9  H92  SING N N 26 
A1AYY C9  H93  SING N N 27 
A1AYY O1  HO1  SING N N 28 
# 
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 
A1AYY SMILES           ACDLabs              12.01 "OCc1cccc(n1)N1CCCC1"                                                       
A1AYY InChI            InChI                1.06  "InChI=1S/C10H14N2O/c13-8-9-4-3-5-10(11-9)12-6-1-2-7-12/h3-5,13H,1-2,6-8H2" 
A1AYY InChIKey         InChI                1.06  INCLVFBQYYTJLC-UHFFFAOYSA-N                                                 
A1AYY SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(n1)N2CCCC2"                                                       
A1AYY SMILES           CACTVS               3.385 "OCc1cccc(n1)N2CCCC2"                                                       
A1AYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)N2CCCC2)CO"                                                     
A1AYY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)N2CCCC2)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 
A1AYY "SYSTEMATIC NAME" ACDLabs              12.01 "[6-(pyrrolidin-1-yl)pyridin-2-yl]methanol" 
A1AYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6-pyrrolidin-1-ylpyridin-2-yl)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 
A1AYY "Create component" 2024-07-11 RCSB 
A1AYY "Initial release"  2025-03-26 RCSB 
# 
