data_A1IUV
# 
_chem_comp.id                                    A1IUV 
_chem_comp.name                                  "6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        333.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUV 
_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        9HH6 
_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 
A1IUV C01 C1  C 0 1 N N N N N N 69.309 -23.428 -45.732 -6.863 1.256  0.455  C01 A1IUV 1  
A1IUV N02 N1  N 0 1 N N N N N N 69.071 -24.858 -45.965 -5.742 0.345  0.191  N02 A1IUV 2  
A1IUV C03 C2  C 0 1 N N N N N N 67.662 -25.224 -45.835 -5.952 -0.402 -1.056 C03 A1IUV 3  
A1IUV C04 C3  C 0 1 N N N N N N 69.954 -25.667 -45.117 -4.467 1.075  0.159  C04 A1IUV 4  
A1IUV C05 C4  C 0 1 N N N N N N 69.937 -27.173 -45.427 -3.308 0.076  0.132  C05 A1IUV 5  
A1IUV N06 N2  N 0 1 N N N N N N 71.307 -27.667 -45.550 -2.037 0.804  0.100  N06 A1IUV 6  
A1IUV C07 C5  C 0 1 Y N N N N N 71.878 -28.710 -44.695 -0.843 0.109  0.072  C07 A1IUV 7  
A1IUV N08 N3  N 0 1 Y N N N N N 71.164 -29.301 -43.722 -0.871 -1.210 0.075  N08 A1IUV 8  
A1IUV C09 C6  C 0 1 Y N N N N N 71.723 -30.296 -42.919 0.251  -1.936 0.049  C09 A1IUV 9  
A1IUV C10 C7  C 0 1 Y N N N N N 73.039 -30.702 -43.095 1.553  -1.265 0.016  C10 A1IUV 10 
A1IUV C11 C8  C 0 1 Y N N N N N 73.582 -31.728 -42.252 2.726  -2.036 -0.013 C11 A1IUV 11 
A1IUV C12 C9  C 0 1 Y N N N N N 72.799 -32.313 -41.249 2.638  -3.393 -0.009 C12 A1IUV 12 
A1IUV C13 C10 C 0 1 Y N N N N N 71.468 -31.885 -41.077 1.401  -4.044 0.022  C13 A1IUV 13 
A1IUV C14 C11 C 0 1 Y N N N N N 70.928 -30.895 -41.898 0.218  -3.339 0.052  C14 A1IUV 14 
A1IUV O15 O1  O 0 1 N N N N N N 70.667 -32.452 -40.081 1.365  -5.401 0.024  O15 A1IUV 15 
A1IUV C16 C12 C 0 1 Y N N N N N 73.846 -30.087 -44.137 1.586  0.142  0.013  C16 A1IUV 16 
A1IUV C17 C13 C 0 1 Y N N N N N 73.229 -29.080 -44.938 0.365  0.829  0.036  C17 A1IUV 17 
A1IUV C18 C14 C 0 1 N N N N N N 74.222 -28.604 -45.917 0.662  2.275  0.020  C18 A1IUV 18 
A1IUV O19 O2  O 0 1 N N N N N N 74.046 -27.766 -46.741 -0.150 3.178  0.027  O19 A1IUV 19 
A1IUV C20 C15 C 0 1 Y N N N N N 75.472 -29.351 -45.706 2.139  2.418  -0.021 C20 A1IUV 20 
A1IUV C21 C16 C 0 1 Y N N N N N 76.709 -29.283 -46.371 2.972  3.528  -0.050 C21 A1IUV 21 
A1IUV C22 C17 C 0 1 Y N N N N N 77.769 -30.116 -45.984 4.348  3.359  -0.086 C22 A1IUV 22 
A1IUV C23 C18 C 0 1 Y N N N N N 77.582 -31.025 -44.911 4.893  2.090  -0.094 C23 A1IUV 23 
A1IUV C24 C19 C 0 1 Y N N N N N 76.343 -31.094 -44.246 4.072  0.973  -0.066 C24 A1IUV 24 
A1IUV C25 C20 C 0 1 Y N N N N N 75.271 -30.257 -44.626 2.692  1.127  -0.016 C25 A1IUV 25 
A1IUV H1  H1  H 0 1 N N N N N N 70.382 -23.212 -45.843 -7.795 0.690  0.473  H1  A1IUV 26 
A1IUV H2  H2  H 0 1 N N N N N N 68.739 -22.837 -46.464 -6.716 1.745  1.418  H2  A1IUV 27 
A1IUV H3  H3  H 0 1 N N N N N N 68.985 -23.163 -44.715 -6.912 2.010  -0.331 H3  A1IUV 28 
A1IUV H5  H5  H 0 1 N N N N N N 67.544 -26.302 -46.019 -6.038 0.297  -1.888 H5  A1IUV 29 
A1IUV H6  H6  H 0 1 N N N N N N 67.314 -24.986 -44.819 -5.107 -1.069 -1.228 H6  A1IUV 30 
A1IUV H7  H7  H 0 1 N N N N N N 67.068 -24.660 -46.568 -6.868 -0.988 -0.978 H7  A1IUV 31 
A1IUV H8  H8  H 0 1 N N N N N N 70.983 -25.302 -45.247 -4.429 1.700  -0.734 H8  A1IUV 32 
A1IUV H9  H9  H 0 1 N N N N N N 69.645 -25.529 -44.070 -4.385 1.703  1.046  H9  A1IUV 33 
A1IUV H10 H10 H 0 1 N N N N N N 69.400 -27.346 -46.371 -3.346 -0.548 1.025  H10 A1IUV 34 
A1IUV H11 H11 H 0 1 N N N N N N 69.427 -27.708 -44.612 -3.390 -0.552 -0.755 H11 A1IUV 35 
A1IUV H12 H12 H 0 1 N N N N N N 71.390 -28.008 -46.486 -2.034 1.774  0.098  H12 A1IUV 36 
A1IUV H13 H13 H 0 1 N N N N N N 74.603 -32.052 -42.392 3.692  -1.555 -0.038 H13 A1IUV 37 
A1IUV H14 H14 H 0 1 N N N N N N 73.211 -33.084 -40.614 3.544  -3.981 -0.031 H14 A1IUV 38 
A1IUV H15 H15 H 0 1 N N N N N N 69.904 -30.581 -41.760 -0.727 -3.861 0.076  H15 A1IUV 39 
A1IUV H16 H16 H 0 1 N N N N N N 71.167 -33.106 -39.606 1.376  -5.794 0.907  H16 A1IUV 40 
A1IUV H17 H17 H 0 1 N N N N N N 76.844 -28.585 -47.184 2.549  4.522  -0.044 H17 A1IUV 41 
A1IUV H18 H18 H 0 1 N N N N N N 78.718 -30.066 -46.498 4.996  4.223  -0.108 H18 A1IUV 42 
A1IUV H19 H19 H 0 1 N N N N N N 78.394 -31.667 -44.603 5.966  1.967  -0.122 H19 A1IUV 43 
A1IUV H20 H20 H 0 1 N N N N N N 76.211 -31.795 -43.436 4.505  -0.016 -0.073 H20 A1IUV 44 
# 
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 
A1IUV O19 C18 DOUB N N 1  
A1IUV C21 C22 DOUB Y N 2  
A1IUV C21 C20 SING Y N 3  
A1IUV C22 C23 SING Y N 4  
A1IUV N02 C03 SING N N 5  
A1IUV N02 C01 SING N N 6  
A1IUV N02 C04 SING N N 7  
A1IUV C18 C20 SING N N 8  
A1IUV C18 C17 SING N N 9  
A1IUV C20 C25 DOUB Y N 10 
A1IUV N06 C05 SING N N 11 
A1IUV N06 C07 SING N N 12 
A1IUV C05 C04 SING N N 13 
A1IUV C17 C07 DOUB Y N 14 
A1IUV C17 C16 SING Y N 15 
A1IUV C23 C24 DOUB Y N 16 
A1IUV C07 N08 SING Y N 17 
A1IUV C25 C24 SING Y N 18 
A1IUV C25 C16 SING N N 19 
A1IUV C16 C10 DOUB Y N 20 
A1IUV N08 C09 DOUB Y N 21 
A1IUV C10 C09 SING Y N 22 
A1IUV C10 C11 SING Y N 23 
A1IUV C09 C14 SING Y N 24 
A1IUV C11 C12 DOUB Y N 25 
A1IUV C14 C13 DOUB Y N 26 
A1IUV C12 C13 SING Y N 27 
A1IUV C13 O15 SING N N 28 
A1IUV C01 H1  SING N N 29 
A1IUV C01 H2  SING N N 30 
A1IUV C01 H3  SING N N 31 
A1IUV C03 H5  SING N N 32 
A1IUV C03 H6  SING N N 33 
A1IUV C03 H7  SING N N 34 
A1IUV C04 H8  SING N N 35 
A1IUV C04 H9  SING N N 36 
A1IUV C05 H10 SING N N 37 
A1IUV C05 H11 SING N N 38 
A1IUV N06 H12 SING N N 39 
A1IUV C11 H13 SING N N 40 
A1IUV C12 H14 SING N N 41 
A1IUV C14 H15 SING N N 42 
A1IUV O15 H16 SING N N 43 
A1IUV C21 H17 SING N N 44 
A1IUV C22 H18 SING N N 45 
A1IUV C23 H19 SING N N 46 
A1IUV C24 H20 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 
A1IUV InChI            InChI                1.06  "InChI=1S/C20H19N3O2/c1-23(2)10-9-21-20-18-17(13-5-3-4-6-14(13)19(18)25)15-8-7-12(24)11-16(15)22-20/h3-8,11,24H,9-10H2,1-2H3,(H,21,22)" 
A1IUV InChIKey         InChI                1.06  ROWSTIYZUWEOMM-UHFFFAOYSA-N                                                                                                             
A1IUV SMILES_CANONICAL CACTVS               3.385 "CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13"                                                                                              
A1IUV SMILES           CACTVS               3.385 "CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13"                                                                                              
A1IUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1c2c(c3ccc(cc3n1)O)-c4ccccc4C2=O"                                                                                             
A1IUV SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1c2c(c3ccc(cc3n1)O)-c4ccccc4C2=O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IUV 
_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        "6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUV "Create component" 2024-11-21 PDBE 
A1IUV "Initial release"  2025-05-28 RCSB 
# 
