data_A1H3U
# 
_chem_comp.id                                    A1H3U 
_chem_comp.name                                  "1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        351.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3U 
_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        8RX9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H3U C1  C1  C 0 1 Y N N N N N -15.032 0.338  3.990  -3.519 -0.541 0.186  C1  A1H3U 1  
A1H3U C2  C2  C 0 1 Y N N N N N -14.975 1.708  4.205  -4.692 0.161  -0.087 C2  A1H3U 2  
A1H3U C3  C3  C 0 1 Y N N N N N -14.091 2.465  3.443  -4.621 1.541  -0.314 C3  A1H3U 3  
A1H3U C13 C4  C 0 1 Y N N N N N -11.648 0.285  0.592  0.051  1.184  0.235  C13 A1H3U 4  
A1H3U C14 C5  C 0 1 Y N N N N N -11.870 1.256  -0.385 0.472  0.355  -0.800 C14 A1H3U 5  
A1H3U C15 C6  C 0 1 Y N N N N N -10.806 1.714  -1.154 1.594  -0.433 -0.597 C15 A1H3U 6  
A1H3U C16 C7  C 0 1 Y N N N N N -9.541  1.176  -0.946 2.252  -0.370 0.617  C16 A1H3U 7  
A1H3U C18 C8  C 0 1 Y N N N N N -10.369 -0.224 0.736  0.764  1.192  1.425  C18 A1H3U 8  
A1H3U C19 C9  C 0 1 N N N N N N -8.336  1.631  -1.756 3.472  -1.224 0.845  C19 A1H3U 9  
A1H3U C21 C10 C 0 1 N N N N N N -7.530  3.254  -0.130 4.746  -0.105 -0.883 C21 A1H3U 10 
A1H3U C22 C11 C 0 1 N N N N N N -6.258  4.054  0.201  5.933  0.827  -1.133 C22 A1H3U 11 
A1H3U C23 C12 C 0 1 N N N N N N -5.120  3.095  0.588  7.224  0.131  -0.694 C23 A1H3U 12 
A1H3U C24 C13 C 0 1 N N N N N N -4.732  2.272  -0.650 7.110  -0.254 0.783  C24 A1H3U 13 
A1H3U C25 C14 C 0 1 N N N N N N -5.925  2.133  -1.616 5.889  -1.155 0.978  C25 A1H3U 14 
A1H3U C4  C15 C 0 1 Y N N N N N -13.301 1.832  2.486  -3.384 2.152  -0.257 C4  A1H3U 15 
A1H3U C5  C16 C 0 1 Y N N N N N -13.402 0.452  2.314  -2.259 1.384  0.022  C5  A1H3U 16 
A1H3U N6  N1  N 0 1 Y N N N N N -14.262 -0.244 3.068  -2.360 0.082  0.237  N6  A1H3U 17 
A1H3U O7  O1  O 0 1 N N N N N N -12.652 -0.257 1.386  -1.041 1.979  0.080  O7  A1H3U 18 
A1H3U C8  C17 C 0 1 Y N N N N N -17.033 2.619  7.130  -7.567 -2.124 -0.075 C8  A1H3U 19 
A1H3U C9  C18 C 0 1 Y N N N N N -16.199 1.678  6.390  -6.200 -1.878 0.062  C9  A1H3U 20 
A1H3U C10 C19 C 0 1 Y N N N N N -15.854 2.311  5.271  -5.993 -0.542 -0.138 C10 A1H3U 21 
A1H3U N11 N2  N 0 1 Y N N N N N -16.387 3.492  5.286  -7.207 0.023  -0.393 N11 A1H3U 22 
A1H3U N12 N3  N 0 1 Y N N N N N -17.098 3.653  6.412  -8.168 -0.995 -0.352 N12 A1H3U 23 
A1H3U N17 N4  N 0 1 Y N N N N N -9.362  0.233  -0.017 1.827  0.427  1.577  N17 A1H3U 24 
A1H3U N20 N5  N 0 1 N N N N N N -7.208  2.035  -0.900 4.680  -0.443 0.544  N20 A1H3U 25 
A1H3U O26 O2  O 0 1 N N N N N N -4.009  3.889  1.022  7.423  -1.046 -1.480 O26 A1H3U 26 
A1H3U H1  H1  H 0 1 N N N N N N -15.709 -0.265 4.577  -3.562 -1.606 0.363  H1  A1H3U 27 
A1H3U H2  H2  H 0 1 N N N N N N -14.018 3.532  3.592  -5.511 2.113  -0.529 H2  A1H3U 28 
A1H3U H3  H3  H 0 1 N N N N N N -12.863 1.650  -0.543 -0.062 0.326  -1.738 H3  A1H3U 29 
A1H3U H4  H4  H 0 1 N N N N N N -10.960 2.477  -1.903 1.949  -1.089 -1.378 H4  A1H3U 30 
A1H3U H5  H5  H 0 1 N N N N N N -10.182 -0.999 1.465  0.449  1.836  2.233  H5  A1H3U 31 
A1H3U H6  H6  H 0 1 N N N N N N -8.011  0.802  -2.402 3.499  -1.548 1.885  H6  A1H3U 32 
A1H3U H7  H7  H 0 1 N N N N N N -8.632  2.488  -2.379 3.433  -2.097 0.193  H7  A1H3U 33 
A1H3U H8  H8  H 0 1 N N N N N N -8.207  3.886  -0.724 3.823  0.394  -1.181 H8  A1H3U 34 
A1H3U H9  H9  H 0 1 N N N N N N -8.027  2.965  0.808  4.871  -1.017 -1.467 H9  A1H3U 35 
A1H3U H10 H10 H 0 1 N N N N N N -5.957  4.640  -0.680 5.991  1.066  -2.195 H10 A1H3U 36 
A1H3U H11 H11 H 0 1 N N N N N N -6.463  4.734  1.041  5.802  1.745  -0.561 H11 A1H3U 37 
A1H3U H12 H12 H 0 1 N N N N N N -5.461  2.421  1.387  8.068  0.807  -0.832 H12 A1H3U 38 
A1H3U H13 H13 H 0 1 N N N N N N -4.410  1.270  -0.330 8.009  -0.789 1.090  H13 A1H3U 39 
A1H3U H14 H14 H 0 1 N N N N N N -3.904  2.774  -1.171 6.998  0.647  1.386  H14 A1H3U 40 
A1H3U H15 H15 H 0 1 N N N N N N -5.787  1.226  -2.222 6.008  -2.062 0.386  H15 A1H3U 41 
A1H3U H16 H16 H 0 1 N N N N N N -5.953  3.013  -2.275 5.796  -1.419 2.032  H16 A1H3U 42 
A1H3U H17 H17 H 0 1 N N N N N N -12.615 2.406  1.881  -3.291 3.215  -0.426 H17 A1H3U 43 
A1H3U H18 H18 H 0 1 N N N N N N -17.498 2.462  8.092  -8.047 -3.086 0.026  H18 A1H3U 44 
A1H3U H19 H19 H 0 1 N N N N N N -15.920 0.678  6.688  -5.441 -2.613 0.287  H19 A1H3U 45 
A1H3U H20 H20 H 0 1 N N N N N N -16.284 4.179  4.567  -7.375 0.961  -0.575 H20 A1H3U 46 
A1H3U H22 H22 H 0 1 N N N N N N -4.259  4.393  1.787  8.224  -1.539 -1.256 H22 A1H3U 47 
# 
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 
A1H3U C19 C16 SING N N 1  
A1H3U C19 N20 SING N N 2  
A1H3U C25 N20 SING N N 3  
A1H3U C25 C24 SING N N 4  
A1H3U C15 C16 DOUB Y N 5  
A1H3U C15 C14 SING Y N 6  
A1H3U C16 N17 SING Y N 7  
A1H3U N20 C21 SING N N 8  
A1H3U C24 C23 SING N N 9  
A1H3U C14 C13 DOUB Y N 10 
A1H3U C21 C22 SING N N 11 
A1H3U N17 C18 DOUB Y N 12 
A1H3U C22 C23 SING N N 13 
A1H3U C23 O26 SING N N 14 
A1H3U C13 C18 SING Y N 15 
A1H3U C13 O7  SING N N 16 
A1H3U O7  C5  SING N N 17 
A1H3U C5  C4  DOUB Y N 18 
A1H3U C5  N6  SING Y N 19 
A1H3U C4  C3  SING Y N 20 
A1H3U N6  C1  DOUB Y N 21 
A1H3U C3  C2  DOUB Y N 22 
A1H3U C1  C2  SING Y N 23 
A1H3U C2  C10 SING N N 24 
A1H3U C10 N11 SING Y N 25 
A1H3U C10 C9  DOUB Y N 26 
A1H3U N11 N12 SING Y N 27 
A1H3U C9  C8  SING Y N 28 
A1H3U N12 C8  DOUB Y N 29 
A1H3U C1  H1  SING N N 30 
A1H3U C3  H2  SING N N 31 
A1H3U C14 H3  SING N N 32 
A1H3U C15 H4  SING N N 33 
A1H3U C18 H5  SING N N 34 
A1H3U C19 H6  SING N N 35 
A1H3U C19 H7  SING N N 36 
A1H3U C21 H8  SING N N 37 
A1H3U C21 H9  SING N N 38 
A1H3U C22 H10 SING N N 39 
A1H3U C22 H11 SING N N 40 
A1H3U C23 H12 SING N N 41 
A1H3U C24 H13 SING N N 42 
A1H3U C24 H14 SING N N 43 
A1H3U C25 H15 SING N N 44 
A1H3U C25 H16 SING N N 45 
A1H3U C4  H17 SING N N 46 
A1H3U C8  H18 SING N N 47 
A1H3U C9  H19 SING N N 48 
A1H3U N11 H20 SING N N 49 
A1H3U O26 H22 SING N N 50 
# 
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 
A1H3U InChI            InChI                1.06  "InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)" 
A1H3U InChIKey         InChI                1.06  UZAUVYWHEDBLBM-UHFFFAOYSA-N                                                                                                                         
A1H3U SMILES_CANONICAL CACTVS               3.385 "OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2"                                                                                                       
A1H3U SMILES           CACTVS               3.385 "OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2"                                                                                                       
A1H3U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4CCC(CC4)O"                                                                                                       
A1H3U SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4CCC(CC4)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H3U 
_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        "1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3U "Create component" 2024-02-06 PDBE 
A1H3U "Initial release"  2024-03-20 RCSB 
# 
