data_A1CEG
# 
_chem_comp.id                                    A1CEG 
_chem_comp.name                                  "N-[3-(benzyloxy)pyridin-2-yl]-N'-(4-cyano-2-hydroxyphenyl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-28 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        360.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEG 
_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        9OTY 
_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 
A1CEG C02 C1  C 0 1 Y N N N N N 117.323 115.011 127.816 3.838  -1.737 0.369  C02 A1CEG 1  
A1CEG C03 C2  C 0 1 Y N N N N N 117.471 115.139 126.419 3.167  -0.657 -0.207 C03 A1CEG 2  
A1CEG C05 C3  C 0 1 N N N N N N 116.607 114.191 124.146 1.100  0.515  -0.122 C05 A1CEG 3  
A1CEG C08 C4  C 0 1 Y N N N N N 114.609 112.473 124.157 -0.941 1.717  0.060  C08 A1CEG 4  
A1CEG C09 C5  C 0 1 Y N N N N N 113.621 111.783 123.401 -2.335 1.711  0.104  C09 A1CEG 5  
A1CEG C11 C6  C 0 1 N N N N N N 113.463 110.631 121.344 -4.449 0.620  0.073  C11 A1CEG 6  
A1CEG C12 C7  C 0 1 Y N N N N N 113.739 110.825 119.843 -5.033 -0.765 -0.032 C12 A1CEG 7  
A1CEG C13 C8  C 0 1 Y N N N N N 113.745 109.713 118.986 -5.264 -1.506 1.111  C13 A1CEG 8  
A1CEG C14 C9  C 0 1 Y N N N N N 113.995 109.885 117.639 -5.800 -2.776 1.015  C14 A1CEG 9  
A1CEG C15 C10 C 0 1 Y N N N N N 114.231 111.142 117.135 -6.106 -3.306 -0.225 C15 A1CEG 10 
A1CEG C16 C11 C 0 1 Y N N N N N 114.223 112.253 117.989 -5.875 -2.564 -1.369 C16 A1CEG 11 
A1CEG C17 C12 C 0 1 Y N N N N N 113.974 112.078 119.348 -5.344 -1.292 -1.272 C17 A1CEG 12 
A1CEG C18 C13 C 0 1 Y N N N N N 112.672 111.021 124.042 -3.010 2.916  0.232  C18 A1CEG 13 
A1CEG C19 C14 C 0 1 Y N N N N N 112.718 110.950 125.440 -2.266 4.085  0.312  C19 A1CEG 14 
A1CEG C20 C15 C 0 1 Y N N N N N 113.715 111.651 126.114 -0.888 4.016  0.263  C20 A1CEG 15 
A1CEG C22 C16 C 0 1 Y N N N N N 118.434 116.028 125.903 3.885  0.407  -0.737 C22 A1CEG 16 
A1CEG C23 C17 C 0 1 Y N N N N N 119.246 116.785 126.784 5.263  0.402  -0.696 C23 A1CEG 17 
A1CEG C24 C18 C 0 1 Y N N N N N 119.085 116.645 128.186 5.940  -0.676 -0.121 C24 A1CEG 18 
A1CEG C25 C19 C 0 1 Y N N N N N 118.130 115.766 128.695 5.218  -1.745 0.418  C25 A1CEG 19 
A1CEG C26 C20 C 0 1 N N N N N N 119.959 117.461 129.163 7.371  -0.684 -0.078 C26 A1CEG 20 
A1CEG N04 N1  N 0 1 N N N N N N 116.569 114.291 125.542 1.770  -0.647 -0.252 N04 A1CEG 21 
A1CEG N07 N2  N 0 1 N N N N N N 115.651 113.306 123.436 -0.247 0.514  -0.074 N07 A1CEG 22 
A1CEG N21 N3  N 0 1 Y N N N N N 114.612 112.373 125.466 -0.271 2.855  0.140  N21 A1CEG 23 
A1CEG N27 N4  N 0 1 N N N N N N 120.593 118.056 129.888 8.507  -0.690 -0.045 N27 A1CEG 24 
A1CEG O01 O1  O 0 1 N N N N N N 116.329 114.095 128.349 3.132  -2.778 0.886  O01 A1CEG 25 
A1CEG O06 O2  O 0 1 N N N N N N 117.375 114.794 123.514 1.711  1.564  -0.049 O06 A1CEG 26 
A1CEG O10 O3  O 0 1 N N N N N N 113.605 111.882 121.983 -3.023 0.540  0.021  O10 A1CEG 27 
A1CEG H1  H1  H 0 1 N N N N N N 112.440 110.253 121.489 -4.808 1.230  -0.756 H1  A1CEG 28 
A1CEG H2  H2  H 0 1 N N N N N N 114.183 109.914 121.765 -4.753 1.073  1.016  H2  A1CEG 29 
A1CEG H3  H3  H 0 1 N N N N N N 113.555 108.725 119.379 -5.026 -1.093 2.080  H3  A1CEG 30 
A1CEG H4  H4  H 0 1 N N N N N N 114.005 109.030 116.980 -5.981 -3.356 1.909  H4  A1CEG 31 
A1CEG H5  H5  H 0 1 N N N N N N 114.423 111.273 116.080 -6.524 -4.299 -0.300 H5  A1CEG 32 
A1CEG H6  H6  H 0 1 N N N N N N 114.409 113.241 117.595 -6.113 -2.978 -2.338 H6  A1CEG 33 
A1CEG H7  H7  H 0 1 N N N N N N 113.966 112.931 120.010 -5.164 -0.712 -2.165 H7  A1CEG 34 
A1CEG H8  H8  H 0 1 N N N N N N 111.913 110.493 123.483 -4.089 2.944  0.268  H8  A1CEG 35 
A1CEG H9  H9  H 0 1 N N N N N N 111.994 110.363 125.985 -2.760 5.040  0.412  H9  A1CEG 36 
A1CEG H10 H10 H 0 1 N N N N N N 113.756 111.603 127.192 -0.307 4.924  0.325  H10 A1CEG 37 
A1CEG H11 H11 H 0 1 N N N N N N 118.554 116.133 124.835 3.363  1.241  -1.182 H11 A1CEG 38 
A1CEG H12 H12 H 0 1 N N N N N N 119.985 117.466 126.389 5.819  1.231  -1.109 H12 A1CEG 39 
A1CEG H13 H13 H 0 1 N N N N N N 118.007 115.662 129.763 5.738  -2.578 0.868  H13 A1CEG 40 
A1CEG H14 H14 H 0 1 N N N N N N 115.874 113.746 126.011 1.283  -1.477 -0.377 H14 A1CEG 41 
A1CEG H15 H15 H 0 1 N N N N N N 115.696 113.257 122.438 -0.734 -0.323 -0.133 H15 A1CEG 42 
A1CEG H16 H16 H 0 1 N N N N N N 116.351 114.121 129.298 2.903  -2.672 1.819  H16 A1CEG 43 
# 
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 
A1CEG C15 C14 DOUB Y N 1  
A1CEG C15 C16 SING Y N 2  
A1CEG C14 C13 SING Y N 3  
A1CEG C16 C17 DOUB Y N 4  
A1CEG C13 C12 DOUB Y N 5  
A1CEG C17 C12 SING Y N 6  
A1CEG C12 C11 SING N N 7  
A1CEG C11 O10 SING N N 8  
A1CEG O10 C09 SING N N 9  
A1CEG C09 C18 DOUB Y N 10 
A1CEG C09 C08 SING Y N 11 
A1CEG N07 C05 SING N N 12 
A1CEG N07 C08 SING N N 13 
A1CEG O06 C05 DOUB N N 14 
A1CEG C18 C19 SING Y N 15 
A1CEG C05 N04 SING N N 16 
A1CEG C08 N21 DOUB Y N 17 
A1CEG C19 C20 DOUB Y N 18 
A1CEG N21 C20 SING Y N 19 
A1CEG N04 C03 SING N N 20 
A1CEG C22 C03 DOUB Y N 21 
A1CEG C22 C23 SING Y N 22 
A1CEG C03 C02 SING Y N 23 
A1CEG C23 C24 DOUB Y N 24 
A1CEG C02 O01 SING N N 25 
A1CEG C02 C25 DOUB Y N 26 
A1CEG C24 C25 SING Y N 27 
A1CEG C24 C26 SING N N 28 
A1CEG C26 N27 TRIP N N 29 
A1CEG C11 H1  SING N N 30 
A1CEG C11 H2  SING N N 31 
A1CEG C13 H3  SING N N 32 
A1CEG C14 H4  SING N N 33 
A1CEG C15 H5  SING N N 34 
A1CEG C16 H6  SING N N 35 
A1CEG C17 H7  SING N N 36 
A1CEG C18 H8  SING N N 37 
A1CEG C19 H9  SING N N 38 
A1CEG C20 H10 SING N N 39 
A1CEG C22 H11 SING N N 40 
A1CEG C23 H12 SING N N 41 
A1CEG C25 H13 SING N N 42 
A1CEG N04 H14 SING N N 43 
A1CEG N07 H15 SING N N 44 
A1CEG O01 H16 SING N N 45 
# 
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 
A1CEG SMILES           ACDLabs              14.52   "O=C(Nc1ncccc1OCc1ccccc1)Nc1ccc(C#N)cc1O"                                                                                               
A1CEG InChI            InChI                1.06    "InChI=1S/C20H16N4O3/c21-12-15-8-9-16(17(25)11-15)23-20(26)24-19-18(7-4-10-22-19)27-13-14-5-2-1-3-6-14/h1-11,25H,13H2,(H2,22,23,24,26)" 
A1CEG InChIKey         InChI                1.06    NFPDKHFRABMOJP-UHFFFAOYSA-N                                                                                                             
A1CEG SMILES_CANONICAL CACTVS               3.385   "Oc1cc(ccc1NC(=O)Nc2ncccc2OCc3ccccc3)C#N"                                                                                               
A1CEG SMILES           CACTVS               3.385   "Oc1cc(ccc1NC(=O)Nc2ncccc2OCc3ccccc3)C#N"                                                                                               
A1CEG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COc2cccnc2NC(=O)Nc3ccc(cc3O)C#N"                                                                                             
A1CEG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COc2cccnc2NC(=O)Nc3ccc(cc3O)C#N"                                                                                             
# 
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 
A1CEG "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-(benzyloxy)pyridin-2-yl]-N'-(4-cyano-2-hydroxyphenyl)urea"    
A1CEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(4-cyano-2-oxidanyl-phenyl)-3-(3-phenylmethoxypyridin-2-yl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEG "Create component" 2025-05-28 RCSB 
A1CEG "Initial release"  2025-11-19 RCSB 
# 
