data_A1L3D
# 
_chem_comp.id                                    A1L3D 
_chem_comp.name                                  "~{N}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-2-propyl-pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        363.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3D 
_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        9IXZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3D C1  C1  C 0 1 Y N N N N N 119.040 123.774 124.808 0.842  -0.887 -0.305 C1  A1L3D 1  
A1L3D C2  C2  C 0 1 Y N N N N N 117.775 124.179 125.541 1.884  -0.053 0.140  C2  A1L3D 2  
A1L3D O2  O1  O 0 1 N N N N N N 120.531 123.242 122.416 -2.597 1.247  0.473  O2  A1L3D 3  
A1L3D N2  N1  N 0 1 Y N N N N N 116.986 123.006 125.291 1.299  1.087  0.629  N2  A1L3D 4  
A1L3D C3  C3  C 0 1 Y N N N N N 117.662 125.378 126.185 3.207  -0.486 0.021  C3  A1L3D 5  
A1L3D C4  C4  C 0 1 Y N N N N N 118.761 126.259 126.165 3.474  -1.723 -0.531 C4  A1L3D 6  
A1L3D C5  C5  C 0 1 Y N N N N N 119.974 125.921 125.486 2.439  -2.540 -0.969 C5  A1L3D 7  
A1L3D C6  C6  C 0 1 Y N N N N N 120.111 124.677 124.809 1.140  -2.136 -0.861 C6  A1L3D 8  
A1L3D C7  C7  C 0 1 Y N N N N N 118.599 122.462 124.341 -0.403 -0.160 -0.051 C7  A1L3D 9  
A1L3D C8  C8  C 0 1 N N N N N N 115.621 122.914 125.820 2.016  2.232  1.197  C8  A1L3D 10 
A1L3D C9  C9  C 0 1 N N N N N N 116.003 127.055 126.750 5.552  -0.202 0.290  C9  A1L3D 11 
A1L3D C10 C10 C 0 1 N N N N N N 120.408 122.081 122.568 -2.760 0.160  -0.041 C10 A1L3D 12 
A1L3D C11 C11 C 0 1 N N N N N N 121.276 121.121 121.725 -4.153 -0.326 -0.350 C11 A1L3D 13 
A1L3D N1  N2  N 0 1 Y N N N N N 117.445 122.027 124.610 -0.089 0.984  0.498  N1  A1L3D 14 
A1L3D O1  O2  O 0 1 N N N N N N 116.448 125.704 126.867 4.226  0.308  0.445  O1  A1L3D 15 
A1L3D N3  N3  N 0 1 N N N N N N 119.448 121.575 123.540 -1.696 -0.612 -0.337 N3  A1L3D 16 
A1L3D C12 C12 C 0 1 N N N N N N 122.754 121.184 122.218 -4.418 -1.628 0.409  C12 A1L3D 17 
A1L3D C13 C13 C 0 1 N N N N N N 114.636 123.289 124.744 2.330  3.194  0.128  C13 A1L3D 18 
A1L3D C14 C14 C 0 1 N N N N N N 113.857 123.572 123.901 2.582  3.961  -0.725 C14 A1L3D 19 
A1L3D C15 C15 C 0 1 N N N N N N 123.675 121.478 121.041 -5.783 -2.187 0.002  C15 A1L3D 20 
A1L3D C16 C16 C 0 1 N N N N N N 120.712 119.655 121.840 -5.170 0.732  0.082  C16 A1L3D 21 
A1L3D C17 C17 C 0 1 N N N N N N 121.195 118.785 120.637 -5.013 1.977  -0.793 C17 A1L3D 22 
A1L3D C18 C18 C 0 1 N N N N N N 122.515 118.049 121.014 -6.111 2.985  -0.447 C18 A1L3D 23 
A1L3D C19 C19 C 0 1 N N N N N N 123.611 122.968 120.702 -6.100 -3.424 0.845  C19 A1L3D 24 
A1L3D F1  F1  F 0 1 N N N N N N 116.144 127.473 125.463 5.681  -1.395 1.009  F1  A1L3D 25 
A1L3D F2  F2  F 0 1 N N N N N N 114.675 127.113 127.109 5.804  -0.444 -1.064 F2  A1L3D 26 
A1L3D H1  H1  H 0 1 N N N N N N 118.686 127.209 126.673 4.496  -2.058 -0.624 H1  A1L3D 27 
A1L3D H2  H2  H 0 1 N N N N N N 120.797 126.620 125.487 2.665  -3.504 -1.399 H2  A1L3D 28 
A1L3D H3  H3  H 0 1 N N N N N N 121.032 124.431 124.301 0.343  -2.779 -1.203 H3  A1L3D 29 
A1L3D H6  H4  H 0 1 N N N N N N 115.512 123.601 126.672 1.390  2.716  1.948  H6  A1L3D 30 
A1L3D H5  H5  H 0 1 N N N N N N 115.426 121.884 126.152 2.940  1.888  1.661  H5  A1L3D 31 
A1L3D H7  H6  H 0 1 N N N N N N 116.599 127.690 127.421 6.268  0.528  0.668  H7  A1L3D 32 
A1L3D H8  H7  H 0 1 N N N N N N 121.238 121.433 120.671 -4.247 -0.504 -1.421 H8  A1L3D 33 
A1L3D H4  H8  H 0 1 N N N N N N 119.365 120.586 123.665 -1.826 -1.480 -0.749 H4  A1L3D 34 
A1L3D H10 H9  H 0 1 N N N N N N 123.031 120.219 122.667 -3.642 -2.354 0.167  H10 A1L3D 35 
A1L3D H9  H10 H 0 1 N N N N N N 122.855 121.981 122.970 -4.411 -1.432 1.481  H9  A1L3D 36 
A1L3D H11 H11 H 0 1 N N N N N N 113.159 123.826 123.145 2.806  4.647  -1.487 H11 A1L3D 37 
A1L3D H12 H12 H 0 1 N N N N N N 123.354 120.890 120.169 -6.549 -1.429 0.167  H12 A1L3D 38 
A1L3D H13 H13 H 0 1 N N N N N N 124.707 121.207 121.307 -5.764 -2.461 -1.053 H13 A1L3D 39 
A1L3D H15 H14 H 0 1 N N N N N N 119.613 119.690 121.843 -6.178 0.334  -0.030 H15 A1L3D 40 
A1L3D H14 H15 H 0 1 N N N N N N 121.067 119.204 122.778 -4.998 0.997  1.125  H14 A1L3D 41 
A1L3D H17 H16 H 0 1 N N N N N N 121.374 119.433 119.766 -4.037 2.427  -0.613 H17 A1L3D 42 
A1L3D H16 H17 H 0 1 N N N N N N 120.421 118.043 120.389 -5.095 1.697  -1.843 H16 A1L3D 43 
A1L3D H20 H18 H 0 1 N N N N N N 122.851 117.438 120.163 -5.999 3.873  -1.070 H20 A1L3D 44 
A1L3D H19 H19 H 0 1 N N N N N N 123.290 118.790 121.261 -7.087 2.535  -0.627 H19 A1L3D 45 
A1L3D H18 H20 H 0 1 N N N N N N 122.337 117.400 121.884 -6.029 3.266  0.603  H18 A1L3D 46 
A1L3D H22 H21 H 0 1 N N N N N N 124.276 123.180 119.852 -7.072 -3.822 0.555  H22 A1L3D 47 
A1L3D H21 H22 H 0 1 N N N N N N 122.579 123.239 120.436 -5.333 -4.181 0.680  H21 A1L3D 48 
A1L3D H23 H23 H 0 1 N N N N N N 123.932 123.556 121.574 -6.119 -3.150 1.899  H23 A1L3D 49 
# 
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 
A1L3D C17 C18 SING N N 1  
A1L3D C17 C16 SING N N 2  
A1L3D C19 C15 SING N N 3  
A1L3D C15 C12 SING N N 4  
A1L3D C11 C16 SING N N 5  
A1L3D C11 C12 SING N N 6  
A1L3D C11 C10 SING N N 7  
A1L3D O2  C10 DOUB N N 8  
A1L3D C10 N3  SING N N 9  
A1L3D N3  C7  SING N N 10 
A1L3D C14 C13 TRIP N N 11 
A1L3D C7  N1  DOUB Y N 12 
A1L3D C7  C1  SING Y N 13 
A1L3D N1  N2  SING Y N 14 
A1L3D C13 C8  SING N N 15 
A1L3D C1  C6  DOUB Y N 16 
A1L3D C1  C2  SING Y N 17 
A1L3D C6  C5  SING Y N 18 
A1L3D N2  C2  SING Y N 19 
A1L3D N2  C8  SING N N 20 
A1L3D F1  C9  SING N N 21 
A1L3D C5  C4  DOUB Y N 22 
A1L3D C2  C3  DOUB Y N 23 
A1L3D C4  C3  SING Y N 24 
A1L3D C3  O1  SING N N 25 
A1L3D C9  O1  SING N N 26 
A1L3D C9  F2  SING N N 27 
A1L3D C4  H1  SING N N 28 
A1L3D C5  H2  SING N N 29 
A1L3D C6  H3  SING N N 30 
A1L3D C8  H6  SING N N 31 
A1L3D C8  H5  SING N N 32 
A1L3D C9  H7  SING N N 33 
A1L3D C11 H8  SING N N 34 
A1L3D N3  H4  SING N N 35 
A1L3D C12 H10 SING N N 36 
A1L3D C12 H9  SING N N 37 
A1L3D C14 H11 SING N N 38 
A1L3D C15 H12 SING N N 39 
A1L3D C15 H13 SING N N 40 
A1L3D C16 H15 SING N N 41 
A1L3D C16 H14 SING N N 42 
A1L3D C17 H17 SING N N 43 
A1L3D C17 H16 SING N N 44 
A1L3D C18 H20 SING N N 45 
A1L3D C18 H19 SING N N 46 
A1L3D C18 H18 SING N N 47 
A1L3D C19 H22 SING N N 48 
A1L3D C19 H21 SING N N 49 
A1L3D C19 H23 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 
A1L3D InChI            InChI                1.06  "InChI=1S/C19H23F2N3O2/c1-4-8-13(9-5-2)18(25)22-17-14-10-7-11-15(26-19(20)21)16(14)24(23-17)12-6-3/h3,7,10-11,13,19H,4-5,8-9,12H2,1-2H3,(H,22,23,25)" 
A1L3D InChIKey         InChI                1.06  LDQBXERCNCIKDE-UHFFFAOYSA-N                                                                                                                           
A1L3D SMILES_CANONICAL CACTVS               3.385 "CCCC(CCC)C(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12"                                                                                                          
A1L3D SMILES           CACTVS               3.385 "CCCC(CCC)C(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12"                                                                                                          
A1L3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(CCC)C(=O)Nc1c2cccc(c2n(n1)CC#C)OC(F)F"                                                                                                          
A1L3D SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(CCC)C(=O)Nc1c2cccc(c2n(n1)CC#C)OC(F)F"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L3D 
_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        "~{N}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-2-propyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3D "Create component" 2024-07-30 PDBJ 
A1L3D "Initial release"  2025-03-19 RCSB 
# 
