data_A1L4C
# 
_chem_comp.id                                    A1L4C 
_chem_comp.name                                  "4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        482.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4C 
_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        9JN7 
_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 
A1L4C C01  C1  C 0 1 N N N N N N 5.731 20.935 15.228 -9.201  -2.258 0.959  C01  A1L4C 1  
A1L4C C02  C2  C 0 1 N N N N N N 6.966 21.763 15.200 -8.332  -2.610 -0.250 C02  A1L4C 2  
A1L4C C04  C3  C 0 1 Y N N N N N 6.933 24.264 15.428 -5.851  -2.275 -0.262 C04  A1L4C 3  
A1L4C C05  C4  C 0 1 Y N N N N N 6.692 25.170 16.445 -5.001  -1.208 -0.223 C05  A1L4C 4  
A1L4C C06  C5  C 0 1 Y N N N N N 6.427 24.338 17.598 -5.796  -0.034 -0.155 C06  A1L4C 5  
A1L4C C08  C6  C 0 1 Y N N N N N 6.085 24.660 18.976 -5.293  1.360  -0.095 C08  A1L4C 6  
A1L4C C09  C7  C 0 1 Y N N N N N 6.616 23.917 20.048 -4.277  1.783  -0.951 C09  A1L4C 7  
A1L4C C11  C8  C 0 1 Y N N N N N 5.485 25.142 21.651 -4.317  3.902  -0.047 C11  A1L4C 8  
A1L4C C12  C9  C 0 1 Y N N N N N 4.898 25.944 20.657 -5.330  3.561  0.831  C12  A1L4C 9  
A1L4C C13  C10 C 0 1 Y N N N N N 5.207 25.697 19.331 -5.834  2.272  0.815  C13  A1L4C 10 
A1L4C C14  C11 C 0 1 Y N N N N N 6.776 26.615 16.259 -3.522  -1.264 -0.247 C14  A1L4C 11 
A1L4C C16  C12 C 0 1 Y N N N N N 6.543 28.515 14.872 -1.477  -0.207 -0.098 C16  A1L4C 12 
A1L4C C18  C13 C 0 1 Y N N N N N 5.947 28.405 12.385 0.641   0.914  0.184  C18  A1L4C 13 
A1L4C C19  C14 C 0 1 Y N N N N N 5.734 27.022 12.230 1.413   1.920  -0.382 C19  A1L4C 14 
A1L4C C20  C15 C 0 1 Y N N N N N 5.550 26.432 10.971 2.789   1.876  -0.278 C20  A1L4C 15 
A1L4C C21  C16 C 0 1 Y N N N N N 5.559 27.213 9.798  3.401   0.826  0.394  C21  A1L4C 16 
A1L4C C22  C17 C 0 1 Y N N N N N 5.769 28.564 9.955  2.629   -0.180 0.960  C22  A1L4C 17 
A1L4C C23  C18 C 0 1 Y N N N N N 5.948 29.140 11.192 1.253   -0.137 0.855  C23  A1L4C 18 
A1L4C C25  C19 C 0 1 N N N N N N 4.489 25.526 8.349  5.229   -0.409 1.245  C25  A1L4C 19 
A1L4C C26  C20 C 0 1 N N N N N N 4.336 24.891 7.151  6.751   -0.380 1.406  C26  A1L4C 20 
A1L4C C28  C21 C 0 1 N N N N N N 5.981 26.329 6.168  6.947   0.854  -0.666 C28  A1L4C 21 
A1L4C C29  C22 C 0 1 N N N N N N 6.145 26.956 7.374  5.426   0.825  -0.828 C29  A1L4C 22 
A1L4C C30  C23 C 0 1 N N N N N N 4.914 24.626 4.764  8.845   -0.382 0.190  C30  A1L4C 23 
A1L4C C31  C24 C 0 1 N N N N N N 3.540 23.849 4.570  9.573   -0.339 -1.167 C31  A1L4C 24 
A1L4C C33  C25 C 0 1 N N N N N N 5.469 23.124 4.663  9.413   -1.808 0.322  C33  A1L4C 25 
A1L4C C35  C26 C 0 1 Y N N N N N 7.386 28.797 16.995 -1.479  -2.483 -0.469 C35  A1L4C 26 
A1L4C C36  C27 C 0 1 Y N N N N N 7.295 27.434 17.270 -2.861  -2.480 -0.454 C36  A1L4C 27 
A1L4C N03  N1  N 0 1 Y N N N N N 6.800 23.002 15.942 -7.111  -1.800 -0.226 N03  A1L4C 28 
A1L4C N07  N2  N 0 1 Y N N N N N 6.485 23.039 17.256 -7.057  -0.403 -0.154 N07  A1L4C 29 
A1L4C N10  N3  N 0 1 Y N N N N N 6.343 24.142 21.354 -3.830  3.021  -0.899 N10  A1L4C 30 
A1L4C N15  N4  N 0 1 Y N N N N N 6.431 27.144 15.061 -2.800  -0.158 -0.076 N15  A1L4C 31 
A1L4C N17  N5  N 0 1 N N N N N N 6.152 29.066 13.658 -0.756  0.961  0.083  N17  A1L4C 32 
A1L4C N24  N6  N 0 1 N N N N N N 5.394 26.581 8.508  4.796   0.780  0.499  N24  A1L4C 33 
A1L4C N27  N7  N 0 1 N N N N N N 5.071 25.284 6.025  7.381   -0.335 0.079  N27  A1L4C 34 
A1L4C N34  N8  N 0 1 Y N N N N N 7.016 29.379 15.813 -0.825  -1.345 -0.288 N34  A1L4C 35 
A1L4C O32  O1  O 0 1 N N N N N N 4.268 22.740 3.965  10.415  -1.374 -0.620 O32  A1L4C 36 
A1L4C H011 H1  H 0 0 N N N N N N 5.897 20.009 14.657 -9.465  -1.201 0.921  H011 A1L4C 37 
A1L4C H012 H2  H 0 0 N N N N N N 5.482 20.684 16.270 -10.109 -2.860 0.942  H012 A1L4C 38 
A1L4C H013 H3  H 0 0 N N N N N N 4.901 21.499 14.778 -8.648  -2.461 1.876  H013 A1L4C 39 
A1L4C H021 H4  H 0 0 N N N N N N 7.791 21.188 15.646 -8.067  -3.667 -0.212 H021 A1L4C 40 
A1L4C H022 H5  H 0 0 N N N N N N 7.210 22.004 14.155 -8.885  -2.406 -1.167 H022 A1L4C 41 
A1L4C H041 H6  H 0 0 N N N N N N 7.183 24.509 14.406 -5.564  -3.314 -0.316 H041 A1L4C 42 
A1L4C H091 H7  H 0 0 N N N N N N 7.291 23.108 19.810 -3.853  1.090  -1.662 H091 A1L4C 43 
A1L4C H111 H8  H 0 0 N N N N N N 5.242 25.332 22.686 -3.921  4.907  -0.037 H111 A1L4C 44 
A1L4C H121 H9  H 0 0 N N N N N N 4.218 26.739 20.924 -5.723  4.292  1.522  H121 A1L4C 45 
A1L4C H131 H10 H 0 0 N N N N N N 4.767 26.310 18.558 -6.625  1.979  1.489  H131 A1L4C 46 
A1L4C H191 H11 H 0 0 N N N N N N 5.712 26.395 13.109 0.937   2.736  -0.904 H191 A1L4C 47 
A1L4C H201 H12 H 0 0 N N N N N N 5.399 25.365 10.900 3.389   2.658  -0.719 H201 A1L4C 48 
A1L4C H221 H13 H 0 0 N N N N N N 5.794 29.193 9.078  3.105   -0.997 1.482  H221 A1L4C 49 
A1L4C H231 H14 H 0 0 N N N N N N 6.096 30.208 11.246 0.652   -0.919 1.296  H231 A1L4C 50 
A1L4C H251 H15 H 0 0 N N N N N N 4.783 24.753 9.074  4.939   -1.307 0.699  H251 A1L4C 51 
A1L4C H261 H16 H 0 0 N N N N N N 4.575 23.832 7.326  7.040   0.504  1.976  H261 A1L4C 52 
A1L4C H281 H17 H 0 0 N N N N N N 6.966 25.928 5.886  7.418   0.858  -1.650 H281 A1L4C 53 
A1L4C H291 H18 H 0 0 N N N N N N 7.203 26.831 7.647  5.099   1.721  -1.356 H291 A1L4C 54 
A1L4C H301 H19 H 0 0 N N N N N N 5.183 25.230 3.885  9.241   0.319  0.925  H301 A1L4C 55 
A1L4C H311 H20 H 0 0 N N N N N N 3.029 23.594 5.510  8.960   -0.666 -2.007 H311 A1L4C 56 
A1L4C H312 H21 H 0 0 N N N N N N 2.832 24.347 3.892  10.095  0.599  -1.357 H312 A1L4C 57 
A1L4C H331 H22 H 0 0 N N N N N N 5.604 22.627 5.635  9.809   -2.035 1.312  H331 A1L4C 58 
A1L4C H332 H23 H 0 0 N N N N N N 6.389 23.022 4.068  8.751   -2.584 -0.061 H332 A1L4C 59 
A1L4C H351 H24 H 0 0 N N N N N N 7.776 29.440 17.770 -0.937  -3.404 -0.627 H351 A1L4C 60 
A1L4C H361 H25 H 0 0 N N N N N N 7.610 27.027 18.220 -3.417  -3.394 -0.600 H361 A1L4C 61 
A1L4C H171 H26 H 0 0 N N N N N N 5.990 30.053 13.664 -1.217  1.812  0.139  H171 A1L4C 62 
A1L4C H1   H27 H 0 1 N N N N N N 3.499 25.923 8.618  4.759   -0.413 2.228  H1   A1L4C 63 
A1L4C H2   H28 H 0 1 N N N N N N 3.274 24.987 6.880  7.078   -1.276 1.934  H2   A1L4C 64 
A1L4C H3   H29 H 0 1 N N N N N N 5.682 27.106 5.449  7.238   1.752  -0.121 H3   A1L4C 65 
A1L4C H4   H30 H 0 1 N N N N N N 5.934 28.022 7.201  5.137   -0.058 -1.398 H4   A1L4C 66 
# 
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 
A1L4C C01 C02  SING N N 1  
A1L4C C02 N03  SING N N 2  
A1L4C N03 C04  SING Y N 3  
A1L4C C04 C05  DOUB Y N 4  
A1L4C C05 C06  SING Y N 5  
A1L4C C06 N07  DOUB Y N 6  
A1L4C N03 N07  SING Y N 7  
A1L4C C06 C08  SING N N 8  
A1L4C C08 C09  DOUB Y N 9  
A1L4C C09 N10  SING Y N 10 
A1L4C N10 C11  DOUB Y N 11 
A1L4C C11 C12  SING Y N 12 
A1L4C C12 C13  DOUB Y N 13 
A1L4C C08 C13  SING Y N 14 
A1L4C C05 C14  SING N N 15 
A1L4C C14 N15  DOUB Y N 16 
A1L4C N15 C16  SING Y N 17 
A1L4C C16 N17  SING N N 18 
A1L4C N17 C18  SING N N 19 
A1L4C C18 C19  DOUB Y N 20 
A1L4C C19 C20  SING Y N 21 
A1L4C C20 C21  DOUB Y N 22 
A1L4C C21 C22  SING Y N 23 
A1L4C C22 C23  DOUB Y N 24 
A1L4C C18 C23  SING Y N 25 
A1L4C C21 N24  SING N N 26 
A1L4C N24 C25  SING N N 27 
A1L4C C25 C26  SING N N 28 
A1L4C C26 N27  SING N N 29 
A1L4C N27 C28  SING N N 30 
A1L4C C28 C29  SING N N 31 
A1L4C N24 C29  SING N N 32 
A1L4C N27 C30  SING N N 33 
A1L4C C30 C31  SING N N 34 
A1L4C C31 O32  SING N N 35 
A1L4C O32 C33  SING N N 36 
A1L4C C30 C33  SING N N 37 
A1L4C C16 N34  DOUB Y N 38 
A1L4C N34 C35  SING Y N 39 
A1L4C C35 C36  DOUB Y N 40 
A1L4C C14 C36  SING Y N 41 
A1L4C C01 H011 SING N N 42 
A1L4C C01 H012 SING N N 43 
A1L4C C01 H013 SING N N 44 
A1L4C C02 H021 SING N N 45 
A1L4C C02 H022 SING N N 46 
A1L4C C04 H041 SING N N 47 
A1L4C C09 H091 SING N N 48 
A1L4C C11 H111 SING N N 49 
A1L4C C12 H121 SING N N 50 
A1L4C C13 H131 SING N N 51 
A1L4C C19 H191 SING N N 52 
A1L4C C20 H201 SING N N 53 
A1L4C C22 H221 SING N N 54 
A1L4C C23 H231 SING N N 55 
A1L4C C25 H251 SING N N 56 
A1L4C C26 H261 SING N N 57 
A1L4C C28 H281 SING N N 58 
A1L4C C29 H291 SING N N 59 
A1L4C C30 H301 SING N N 60 
A1L4C C31 H311 SING N N 61 
A1L4C C31 H312 SING N N 62 
A1L4C C33 H331 SING N N 63 
A1L4C C33 H332 SING N N 64 
A1L4C C35 H351 SING N N 65 
A1L4C C36 H361 SING N N 66 
A1L4C N17 H171 SING N N 67 
A1L4C C25 H1   SING N N 68 
A1L4C C26 H2   SING N N 69 
A1L4C C28 H3   SING N N 70 
A1L4C C29 H4   SING N N 71 
# 
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 
A1L4C InChI            InChI                1.06  "InChI=1S/C27H30N8O/c1-2-35-17-24(26(32-35)20-4-3-10-28-16-20)25-9-11-29-27(31-25)30-21-5-7-22(8-6-21)33-12-14-34(15-13-33)23-18-36-19-23/h3-11,16-17,23H,2,12-15,18-19H2,1H3,(H,29,30,31)" 
A1L4C InChIKey         InChI                1.06  WDBAIPMUEUJXOZ-UHFFFAOYSA-N                                                                                                                                                                 
A1L4C SMILES_CANONICAL CACTVS               3.385 "CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C5COC5)n2)c(n1)c6cccnc6"                                                                                                                                
A1L4C SMILES           CACTVS               3.385 "CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C5COC5)n2)c(n1)c6cccnc6"                                                                                                                                
A1L4C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C6COC6"                                                                                                                                
A1L4C SMILES           "OpenEye OEToolkits" 2.0.7 "CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C6COC6"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L4C 
_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        "4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L4C "Create component" 2024-09-24 PDBJ 
A1L4C "Initial release"  2025-06-25 RCSB 
# 
