data_A1IAS
# 
_chem_comp.id                                    A1IAS 
_chem_comp.name                                  "2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        336.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAS 
_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        9F6R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IAS C03  C1  C 0 1 N N N N N N 113.724 -33.734 -1.033 5.737  -1.749 0.535  C03  A1IAS 1  
A1IAS C04  C2  C 0 1 Y N N N N N 114.750 -32.983 -0.157 5.321  -0.398 0.113  C04  A1IAS 2  
A1IAS C05  C3  C 0 1 Y N N N N N 115.852 -32.290 -0.712 6.213  0.413  -0.600 C05  A1IAS 3  
A1IAS C07  C4  C 0 1 Y N N N N N 116.755 -31.615 0.133  5.802  1.684  -0.988 C07  A1IAS 4  
A1IAS C08  C5  C 0 1 Y N N N N N 116.569 -31.626 1.520  4.522  2.096  -0.654 C08  A1IAS 5  
A1IAS C09  C6  C 0 1 Y N N N N N 115.454 -32.329 2.052  3.694  1.239  0.053  C09  A1IAS 6  
A1IAS C10  C7  C 0 1 N N N N N N 115.186 -32.379 3.603  2.302  1.687  0.417  C10  A1IAS 7  
A1IAS C11  C8  C 0 1 N N N N N N 114.972 -33.797 4.231  1.286  0.669  -0.104 C11  A1IAS 8  
A1IAS C12  C9  C 0 1 N N N N N N 116.205 -34.455 4.927  -0.127 1.124  0.266  C12  A1IAS 9  
A1IAS C13  C10 C 0 1 N N N N N N 116.623 -33.752 6.289  -1.144 0.106  -0.255 C13  A1IAS 10 
A1IAS C15  C11 C 0 1 Y N N N N N 119.170 -33.872 6.716  -3.591 -0.226 -0.270 C15  A1IAS 11 
A1IAS C16  C12 C 0 1 Y N N N N N 119.157 -35.195 7.145  -3.429 -1.412 -0.969 C16  A1IAS 12 
A1IAS C17  C13 C 0 1 Y N N N N N 120.397 -35.831 7.512  -4.545 -2.158 -1.324 C17  A1IAS 13 
A1IAS C19  C14 C 0 1 Y N N N N N 121.640 -33.882 7.034  -5.992 -0.644 -0.338 C19  A1IAS 14 
A1IAS C20  C15 C 0 1 Y N N N N N 120.460 -33.184 6.655  -4.908 0.174  0.061  C20  A1IAS 15 
A1IAS C21  C16 C 0 1 Y N N N N N 120.575 -31.830 6.228  -5.155 1.357  0.771  C21  A1IAS 16 
A1IAS C22  C17 C 0 1 Y N N N N N 121.785 -31.172 6.169  -6.437 1.708  1.070  C22  A1IAS 17 
A1IAS C23  C18 C 0 1 Y N N N N N 122.963 -31.864 6.542  -7.506 0.905  0.679  C23  A1IAS 18 
A1IAS C24  C19 C 0 1 Y N N N N N 122.902 -33.178 6.965  -7.301 -0.250 -0.012 C24  A1IAS 19 
A1IAS N02  N1  N 0 1 N N N N N N 114.097 -34.740 -1.802 4.914  -2.504 1.189  N02  A1IAS 20 
A1IAS N14  N2  N 0 1 N N N N N N 117.979 -33.160 6.326  -2.497 0.542  0.099  N14  A1IAS 21 
A1IAS N18  N3  N 0 1 Y N N N N N 121.578 -35.219 7.464  -5.762 -1.774 -1.016 N18  A1IAS 22 
A1IAS N25  N4  N 0 1 Y N N N N N 114.590 -32.975 1.208  4.101  0.039  0.406  N25  A1IAS 23 
A1IAS O01  O1  O 0 1 N N N N N N 115.408 -35.063 -1.769 3.617  -2.032 1.504  O01  A1IAS 24 
A1IAS O06  O2  O 0 1 N N N N N N 116.023 -32.285 -2.076 7.458  -0.033 -0.905 O06  A1IAS 25 
A1IAS H031 H1  H 0 0 N N N N N N 112.687 -33.432 -1.016 6.726  -2.110 0.294  H031 A1IAS 26 
A1IAS H071 H2  H 0 0 N N N N N N 117.595 -31.086 -0.292 6.465  2.334  -1.539 H071 A1IAS 27 
A1IAS H081 H3  H 0 0 N N N N N N 117.258 -31.111 2.173  4.174  3.077  -0.941 H081 A1IAS 28 
A1IAS H102 H4  H 0 0 N N N N N N 114.283 -31.785 3.805  2.217  1.763  1.501  H102 A1IAS 29 
A1IAS H101 H5  H 0 0 N N N N N N 116.049 -31.918 4.106  2.104  2.661  -0.032 H101 A1IAS 30 
A1IAS H112 H6  H 0 0 N N N N N N 114.173 -33.711 4.982  1.371  0.593  -1.188 H112 A1IAS 31 
A1IAS H111 H7  H 0 0 N N N N N N 114.646 -34.471 3.425  1.484  -0.304 0.345  H111 A1IAS 32 
A1IAS H122 H8  H 0 0 N N N N N N 115.963 -35.507 5.140  -0.213 1.200  1.350  H122 A1IAS 33 
A1IAS H121 H9  H 0 0 N N N N N N 117.059 -34.408 4.236  -0.325 2.098  -0.183 H121 A1IAS 34 
A1IAS H132 H10 H 0 0 N N N N N N 115.899 -32.948 6.488  -1.059 0.030  -1.339 H132 A1IAS 35 
A1IAS H131 H11 H 0 0 N N N N N N 116.563 -34.505 7.088  -0.946 -0.867 0.194  H131 A1IAS 36 
A1IAS H161 H12 H 0 0 N N N N N N 118.227 -35.740 7.203  -2.440 -1.753 -1.236 H161 A1IAS 37 
A1IAS H171 H13 H 0 0 N N N N N N 120.366 -36.858 7.843  -4.407 -3.080 -1.869 H171 A1IAS 38 
A1IAS H211 H14 H 0 0 N N N N N N 119.680 -31.299 5.939  -4.334 1.986  1.080  H211 A1IAS 39 
A1IAS H221 H15 H 0 0 N N N N N N 121.834 -30.144 5.843  -6.627 2.619  1.617  H221 A1IAS 40 
A1IAS H231 H16 H 0 0 N N N N N N 123.917 -31.360 6.495  -8.514 1.204  0.928  H231 A1IAS 41 
A1IAS H241 H17 H 0 0 N N N N N N 123.811 -33.688 7.249  -8.141 -0.861 -0.308 H241 A1IAS 42 
A1IAS H141 H18 H 0 0 N N N N N N 118.154 -32.831 5.398  -2.627 1.367  0.592  H141 A1IAS 43 
A1IAS H011 H19 H 0 0 N N N N N N 115.569 -35.794 -2.354 3.076  -2.666 1.994  H011 A1IAS 44 
A1IAS H061 H20 H 0 0 N N N N N N 116.799 -31.783 -2.296 7.513  -0.494 -1.753 H061 A1IAS 45 
# 
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 
A1IAS N02 O01  SING N N 1  
A1IAS C03 N02  DOUB N Z 2  
A1IAS C04 C03  SING N N 3  
A1IAS C05 C04  DOUB Y N 4  
A1IAS O06 C05  SING N N 5  
A1IAS C07 C05  SING Y N 6  
A1IAS C08 C07  DOUB Y N 7  
A1IAS C09 C08  SING Y N 8  
A1IAS C11 C10  SING N N 9  
A1IAS C12 C11  SING N N 10 
A1IAS C13 C12  SING N N 11 
A1IAS N14 C13  SING N N 12 
A1IAS C15 N14  SING N N 13 
A1IAS C16 C15  DOUB Y N 14 
A1IAS C17 C16  SING Y N 15 
A1IAS N18 C17  DOUB Y N 16 
A1IAS C19 N18  SING Y N 17 
A1IAS C20 C19  DOUB Y N 18 
A1IAS C21 C20  SING Y N 19 
A1IAS C22 C21  DOUB Y N 20 
A1IAS C23 C22  SING Y N 21 
A1IAS C24 C23  DOUB Y N 22 
A1IAS C10 C09  SING N N 23 
A1IAS N25 C09  DOUB Y N 24 
A1IAS C04 N25  SING Y N 25 
A1IAS C15 C20  SING Y N 26 
A1IAS C19 C24  SING Y N 27 
A1IAS C03 H031 SING N N 28 
A1IAS C07 H071 SING N N 29 
A1IAS C08 H081 SING N N 30 
A1IAS C10 H102 SING N N 31 
A1IAS C10 H101 SING N N 32 
A1IAS C11 H112 SING N N 33 
A1IAS C11 H111 SING N N 34 
A1IAS C12 H122 SING N N 35 
A1IAS C12 H121 SING N N 36 
A1IAS C13 H132 SING N N 37 
A1IAS C13 H131 SING N N 38 
A1IAS C16 H161 SING N N 39 
A1IAS C17 H171 SING N N 40 
A1IAS C21 H211 SING N N 41 
A1IAS C22 H221 SING N N 42 
A1IAS C23 H231 SING N N 43 
A1IAS C24 H241 SING N N 44 
A1IAS N14 H141 SING N N 45 
A1IAS O01 H011 SING N N 46 
A1IAS O06 H061 SING N N 47 
# 
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 
A1IAS InChI            InChI                1.06  "InChI=1S/C19H20N4O2/c24-19-9-8-14(23-18(19)13-22-25)5-3-4-11-20-17-10-12-21-16-7-2-1-6-15(16)17/h1-2,6-10,12-13,24-25H,3-5,11H2,(H,20,21)" 
A1IAS InChIKey         InChI                1.06  QBVIYHCPRAHKBD-UHFFFAOYSA-N                                                                                                                 
A1IAS SMILES_CANONICAL CACTVS               3.385 "O\N=C/c1nc(CCCCNc2ccnc3ccccc23)ccc1O"                                                                                                      
A1IAS SMILES           CACTVS               3.385 "ON=Cc1nc(CCCCNc2ccnc3ccccc23)ccc1O"                                                                                                        
A1IAS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O)O"                                                                                                
A1IAS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)C=NO)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IAS 
_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        "2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-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 
A1IAS "Create component" 2024-05-08 PDBE 
A1IAS "Initial release"  2025-11-12 RCSB 
# 
