data_A1L30
# 
_chem_comp.id                                    A1L30 
_chem_comp.name                                  "2-((1-(but-2-yn-1-yl)-1H-pyrazol-4-yl)(cyclopropylmethyl)amino)-5-(4-(dimethylcarbamoyl)-1H-pyrrol-2-yl)thiazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        451.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L30 
_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        9J9D 
_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 
A1L30 C2   C1  C 0 1 Y N N N N N 3.854  7.784  4.865  -0.978 -1.300 -0.415 C2   A1L30 1  
A1L30 C4   C2  C 0 1 Y N N N N N 3.650  6.912  2.793  1.053  -2.201 -0.103 C4   A1L30 2  
A1L30 C5   C3  C 0 1 Y N N N N N 2.368  6.736  3.278  1.488  -0.914 -0.336 C5   A1L30 3  
A1L30 C7   C4  C 0 1 Y N N N N N 1.142  6.222  2.684  2.885  -0.462 -0.338 C7   A1L30 4  
A1L30 C8   C5  C 0 1 Y N N N N N -0.143 6.213  3.202  3.357  0.676  0.246  C8   A1L30 5  
A1L30 C9   C6  C 0 1 Y N N N N N -1.004 5.627  2.249  4.752  0.720  0.003  C9   A1L30 6  
A1L30 C10  C7  C 0 1 Y N N N N N -0.210 5.290  1.169  5.070  -0.407 -0.726 C10  A1L30 7  
A1L30 C12  C8  C 0 1 N N N N N N 4.234  6.600  1.552  1.969  -3.310 0.181  C12  A1L30 8  
A1L30 C15  C9  C 0 1 Y N N N N N 5.602  9.230  5.704  -3.030 -0.050 -0.679 C15  A1L30 9  
A1L30 C16  C10 C 0 1 Y N N N N N 5.973  9.860  4.534  -4.375 0.130  -0.682 C16  A1L30 10 
A1L30 C19  C11 C 0 1 Y N N N N N 6.575  9.586  6.642  -2.428 1.204  -0.863 C19  A1L30 11 
A1L30 N1   N1  N 0 1 N N N N N N 4.458  8.430  5.912  -2.358 -1.276 -0.514 N1   A1L30 12 
A1L30 N3   N2  N 0 1 Y N N N N N 4.474  7.525  3.751  -0.272 -2.354 -0.156 N3   A1L30 13 
A1L30 S6   S1  S 0 1 Y N N N N N 2.205  7.266  4.927  0.073  0.094  -0.630 S6   A1L30 14 
A1L30 N11  N3  N 0 1 Y N N N N N 1.064  5.654  1.435  3.943  -1.118 -0.924 N11  A1L30 15 
A1L30 N13  N4  N 0 1 N N N N N N 5.539  6.809  1.460  1.492  -4.565 0.304  N13  A1L30 16 
A1L30 O14  O1  O 0 1 N N N N N N 3.585  6.164  0.603  3.161  -3.098 0.307  O14  A1L30 17 
A1L30 N17  N5  N 0 1 Y N N N N N 7.115  10.523 4.793  -4.611 1.456  -0.863 N17  A1L30 18 
A1L30 N18  N6  N 0 1 Y N N N N N 7.487  10.376 6.096  -3.373 2.102  -0.973 N18  A1L30 19 
A1L30 C20  C12 C 0 1 N N N N N N 7.873  11.369 3.894  -5.927 2.097  -0.930 C20  A1L30 20 
A1L30 C21  C13 C 0 1 N N N N N N 9.323  11.240 4.022  -5.999 3.176  0.069  C21  A1L30 21 
A1L30 C22  C14 C 0 1 N N N N N N 10.567 11.139 3.963  -6.056 4.037  0.865  C22  A1L30 22 
A1L30 C23  C15 C 0 1 N N N N N N 12.023 11.169 3.831  -6.128 5.116  1.864  C23  A1L30 23 
A1L30 C24  C16 C 0 1 N N N N N N 3.897  8.338  7.273  -3.119 -2.525 -0.446 C24  A1L30 24 
A1L30 C25  C17 C 0 1 N N N N N N 4.069  6.961  7.845  -3.485 -2.822 1.010  C25  A1L30 25 
A1L30 C26  C18 C 0 1 N N N N N N 5.373  6.565  8.438  -4.385 -4.029 1.280  C26  A1L30 26 
A1L30 C27  C19 C 0 1 N N N N N N 4.191  6.791  9.318  -2.900 -4.087 1.641  C27  A1L30 27 
A1L30 C28  C20 C 0 1 N N N N N N -2.445 5.450  2.451  5.685  1.770  0.445  C28  A1L30 28 
A1L30 O29  O2  O 0 1 N N N N N N -2.823 5.199  3.604  6.762  1.466  0.922  O29  A1L30 29 
A1L30 N30  N7  N 0 1 N N N N N N -3.374 5.568  1.482  5.346  3.069  0.320  N30  A1L30 30 
A1L30 C31  C21 C 0 1 N N N N N N -4.785 5.272  1.725  6.314  4.115  0.663  C31  A1L30 31 
A1L30 C32  C22 C 0 1 N N N N N N -3.081 6.011  0.121  4.011  3.435  -0.158 C32  A1L30 32 
A1L30 H8   H1  H 0 1 N N N N N N -0.436 6.590  4.171  2.776  1.407  0.790  H8   A1L30 33 
A1L30 H10  H2  H 0 1 N N N N N N -0.552 4.814  0.262  6.056  -0.676 -1.076 H10  A1L30 34 
A1L30 H16  H3  H 0 1 N N N N N N 5.448  9.827  3.591  -5.122 -0.640 -0.562 H16  A1L30 35 
A1L30 H19  H4  H 0 1 N N N N N N 6.582  9.261  7.672  -1.366 1.395  -0.907 H19  A1L30 36 
A1L30 H34  H5  H 0 1 N N N N N N 1.837  5.528  0.814  3.886  -1.959 -1.404 H34  A1L30 37 
A1L30 H36  H6  H 0 1 N N N N N N 6.018  6.611  0.605  0.542  -4.734 0.204  H36  A1L30 38 
A1L30 H35  H7  H 0 1 N N N N N N 6.045  7.164  2.246  2.098  -5.298 0.491  H35  A1L30 39 
A1L30 H201 H8  H 0 0 N N N N N N 7.594  11.111 2.862  -6.078 2.513  -1.926 H201 A1L30 40 
A1L30 H20  H9  H 0 1 N N N N N N 7.602  12.416 4.096  -6.701 1.359  -0.723 H20  A1L30 41 
A1L30 H232 H10 H 0 0 N N N N N N 12.445 10.222 4.199  -7.107 5.592  1.814  H232 A1L30 42 
A1L30 H23  H11 H 0 1 N N N N N N 12.292 11.304 2.773  -5.977 4.700  2.860  H23  A1L30 43 
A1L30 H231 H12 H 0 0 N N N N N N 12.427 12.004 4.422  -5.353 5.854  1.658  H231 A1L30 44 
A1L30 H24  H13 H 0 1 N N N N N N 4.412  9.062  7.922  -4.031 -2.428 -1.037 H24  A1L30 45 
A1L30 H241 H14 H 0 0 N N N N N N 2.824  8.578  7.235  -2.515 -3.341 -0.843 H241 A1L30 46 
A1L30 H25  H15 H 0 1 N N N N N N 3.525  6.163  7.319  -3.606 -1.949 1.651  H25  A1L30 47 
A1L30 H261 H16 H 0 0 N N N N N N 5.759  5.546  8.287  -5.100 -3.950 2.100  H261 A1L30 48 
A1L30 H26  H17 H 0 1 N N N N N N 6.211  7.277  8.449  -4.718 -4.611 0.421  H26  A1L30 49 
A1L30 H27  H18 H 0 1 N N N N N N 4.156  7.670  9.978  -2.255 -4.708 1.019  H27  A1L30 50 
A1L30 H271 H19 H 0 0 N N N N N N 3.705  5.939  9.816  -2.636 -4.047 2.698  H271 A1L30 51 
A1L30 H311 H20 H 0 0 N N N N N N -5.359 5.435  0.801  6.899  4.372  -0.219 H311 A1L30 52 
A1L30 H31  H21 H 0 1 N N N N N N -4.890 4.224  2.042  5.783  4.998  1.017  H31  A1L30 53 
A1L30 H312 H22 H 0 0 N N N N N N -5.168 5.934  2.516  6.978  3.752  1.447  H312 A1L30 54 
A1L30 H321 H23 H 0 0 N N N N N N -4.009 6.020  -0.470 3.441  2.531  -0.373 H321 A1L30 55 
A1L30 H322 H24 H 0 0 N N N N N N -2.654 7.024  0.149  3.497  4.014  0.609  H322 A1L30 56 
A1L30 H32  H25 H 0 1 N N N N N N -2.359 5.322  -0.341 4.101  4.032  -1.065 H32  A1L30 57 
# 
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 
A1L30 N1  C2   SING N N 1  
A1L30 N1  C15  SING N N 2  
A1L30 N1  C24  SING N N 3  
A1L30 C2  N3   DOUB Y N 4  
A1L30 C2  S6   SING Y N 5  
A1L30 N3  C4   SING Y N 6  
A1L30 C4  C5   DOUB Y N 7  
A1L30 C4  C12  SING N N 8  
A1L30 C5  S6   SING Y N 9  
A1L30 C5  C7   SING N N 10 
A1L30 C7  C8   DOUB Y N 11 
A1L30 C7  N11  SING Y N 12 
A1L30 C8  C9   SING Y N 13 
A1L30 C9  C10  DOUB Y N 14 
A1L30 C9  C28  SING N N 15 
A1L30 C10 N11  SING Y N 16 
A1L30 C12 N13  SING N N 17 
A1L30 C12 O14  DOUB N N 18 
A1L30 C15 C16  DOUB Y N 19 
A1L30 C15 C19  SING Y N 20 
A1L30 C16 N17  SING Y N 21 
A1L30 N17 N18  SING Y N 22 
A1L30 N17 C20  SING N N 23 
A1L30 N18 C19  DOUB Y N 24 
A1L30 C20 C21  SING N N 25 
A1L30 C21 C22  TRIP N N 26 
A1L30 C22 C23  SING N N 27 
A1L30 C24 C25  SING N N 28 
A1L30 C25 C26  SING N N 29 
A1L30 C25 C27  SING N N 30 
A1L30 C26 C27  SING N N 31 
A1L30 C28 O29  DOUB N N 32 
A1L30 C28 N30  SING N N 33 
A1L30 N30 C31  SING N N 34 
A1L30 N30 C32  SING N N 35 
A1L30 C8  H8   SING N N 36 
A1L30 C10 H10  SING N N 37 
A1L30 C16 H16  SING N N 38 
A1L30 C19 H19  SING N N 39 
A1L30 N11 H34  SING N N 40 
A1L30 N13 H36  SING N N 41 
A1L30 N13 H35  SING N N 42 
A1L30 C20 H201 SING N N 43 
A1L30 C20 H20  SING N N 44 
A1L30 C23 H232 SING N N 45 
A1L30 C23 H23  SING N N 46 
A1L30 C23 H231 SING N N 47 
A1L30 C24 H24  SING N N 48 
A1L30 C24 H241 SING N N 49 
A1L30 C25 H25  SING N N 50 
A1L30 C26 H261 SING N N 51 
A1L30 C26 H26  SING N N 52 
A1L30 C27 H27  SING N N 53 
A1L30 C27 H271 SING N N 54 
A1L30 C31 H311 SING N N 55 
A1L30 C31 H31  SING N N 56 
A1L30 C31 H312 SING N N 57 
A1L30 C32 H321 SING N N 58 
A1L30 C32 H322 SING N N 59 
A1L30 C32 H32  SING N N 60 
# 
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 
A1L30 InChI            InChI                1.06  "InChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30)" 
A1L30 InChIKey         InChI                1.06  HACYEVIDLDLIII-UHFFFAOYSA-N                                                                                                                                          
A1L30 SMILES_CANONICAL CACTVS               3.385 "CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O"                                                                                                     
A1L30 SMILES           CACTVS               3.385 "CC#CCn1cc(cn1)N(CC2CC2)c3sc(c4[nH]cc(c4)C(=O)N(C)C)c(n3)C(N)=O"                                                                                                     
A1L30 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#CCn1cc(cn1)N(CC2CC2)c3nc(c(s3)c4cc(c[nH]4)C(=O)N(C)C)C(=O)N"                                                                                                     
A1L30 SMILES           "OpenEye OEToolkits" 2.0.7 "CC#CCn1cc(cn1)N(CC2CC2)c3nc(c(s3)c4cc(c[nH]4)C(=O)N(C)C)C(=O)N"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L30 
_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-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1~{H}-pyrrol-2-yl]-1,3-thiazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L30 "Create component" 2024-08-23 PDBJ 
A1L30 "Modify name"      2024-08-26 PDBJ 
A1L30 "Initial release"  2025-04-02 RCSB 
# 
