data_A1LW9
# 
_chem_comp.id                                    A1LW9 
_chem_comp.name                                  "~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        472.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LW9 
_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        8Y22 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1LW9 C4  C1  C 0 1 Y N N N N N 190.236 -23.870 178.443 0.903  2.471  -0.455 C4  A1LW9 1  
A1LW9 C5  C2  C 0 1 Y N N N N N 189.551 -23.769 177.305 -0.342 2.178  0.133  C5  A1LW9 2  
A1LW9 C6  C3  C 0 1 Y N N N N N 188.835 -24.810 176.854 -0.749 2.925  1.250  C6  A1LW9 3  
A1LW9 N1  N1  N 0 1 Y N N N N N 188.787 -25.971 177.520 0.062  3.878  1.701  N1  A1LW9 4  
A1LW9 N3  N2  N 0 1 Y N N N N N 190.227 -25.003 179.161 1.647  3.442  0.074  N3  A1LW9 5  
A1LW9 CBH C4  C 0 1 N N N N N N 195.519 -15.467 179.440 8.012  -2.363 2.871  CBH A1LW9 6  
A1LW9 CBF C5  C 0 1 N N N N N N 196.538 -16.366 180.144 7.651  -2.767 1.440  CBF A1LW9 7  
A1LW9 CBE C6  C 0 1 N N N N N N 196.065 -17.818 180.079 6.551  -1.873 0.928  CBE A1LW9 8  
A1LW9 OBG O1  O 0 1 N N N N N N 196.893 -18.726 180.000 6.100  -0.999 1.638  OBG A1LW9 9  
A1LW9 NBD N3  N 0 1 N N N N N N 194.716 -17.933 180.117 6.068  -2.045 -0.319 NBD A1LW9 10 
A1LW9 CBA C7  C 0 1 Y N N N N N 194.039 -19.094 180.062 5.118  -1.154 -0.830 CBA A1LW9 11 
A1LW9 CBB C8  C 0 1 Y N N N N N 192.649 -19.013 180.096 5.163  0.189  -0.477 CBB A1LW9 12 
A1LW9 CBC C9  C 0 1 Y N N N N N 191.859 -20.156 180.041 4.223  1.066  -0.984 CBC A1LW9 13 
A1LW9 CAZ C10 C 0 1 Y N N N N N 194.627 -20.353 179.964 4.131  -1.609 -1.695 CAZ A1LW9 14 
A1LW9 CAY C11 C 0 1 Y N N N N N 193.843 -21.501 179.905 3.198  -0.726 -2.202 CAY A1LW9 15 
A1LW9 CAX C12 C 0 1 Y N N N N N 192.456 -21.407 179.933 3.239  0.608  -1.840 CAX A1LW9 16 
A1LW9 CAW C13 C 0 1 N N N N N N 191.687 -22.570 179.890 2.219  1.569  -2.396 CAW A1LW9 17 
A1LW9 NAG N4  N 0 1 Y N N N N N 190.853 -22.709 178.663 1.057  1.615  -1.506 NAG A1LW9 18 
A1LW9 NAH N5  N 0 1 Y N N N N N 190.597 -21.928 177.772 -0.068 0.788  -1.601 NAH A1LW9 19 
A1LW9 C2  C14 C 0 1 Y N N N N N 189.494 -26.102 178.714 1.222  4.119  1.118  C2  A1LW9 20 
A1LW9 NAJ N6  N 0 1 N N N N N N 188.168 -24.667 175.714 -1.962 2.678  1.863  NAJ A1LW9 21 
A1LW9 CAI C15 C 0 1 Y N N N N N 189.798 -22.525 176.890 -0.920 1.082  -0.646 CAI A1LW9 22 
A1LW9 CAK C16 C 0 1 Y N N N N N 189.329 -21.946 175.778 -2.224 0.431  -0.406 CAK A1LW9 23 
A1LW9 CAO C17 C 0 1 Y N N N N N 189.671 -22.276 174.533 -3.358 1.086  -0.155 CAO A1LW9 24 
A1LW9 SAL S1  S 0 1 Y N N N N N 188.252 -20.737 175.714 -2.484 -1.302 -0.422 SAL A1LW9 25 
A1LW9 CAM C18 C 0 1 Y N N N N N 188.208 -20.621 174.074 -4.197 -1.119 -0.067 CAM A1LW9 26 
A1LW9 CAN C19 C 0 1 Y N N N N N 189.055 -21.548 173.581 -4.516 0.236  0.048  CAN A1LW9 27 
A1LW9 CAS C20 C 0 1 Y N N N N N 189.198 -21.652 172.262 -5.853 0.600  0.333  CAS A1LW9 28 
A1LW9 CAR C21 C 0 1 Y N N N N N 188.502 -20.838 171.383 -6.811 -0.353 0.492  CAR A1LW9 29 
A1LW9 CAT C22 C 0 1 N N N N N N 188.674 -20.978 170.018 -8.228 0.057  0.798  CAT A1LW9 30 
A1LW9 CAQ C23 C 0 1 Y N N N N N 187.633 -19.888 171.888 -6.494 -1.699 0.379  CAQ A1LW9 31 
A1LW9 CAP C24 C 0 1 Y N N N N N 187.513 -19.812 173.269 -5.199 -2.086 0.098  CAP A1LW9 32 
A1LW9 OAU O2  O 0 1 N N N N N N 186.685 -18.912 173.877 -4.894 -3.406 -0.012 OAU A1LW9 33 
A1LW9 CAV C25 C 0 1 N N N N N N 185.798 -18.275 172.945 -5.962 -4.337 0.175  CAV A1LW9 34 
A1LW9 H1  H1  H 0 1 N N N N N N 195.858 -14.422 179.486 8.351  -1.327 2.881  H1  A1LW9 35 
A1LW9 H2  H2  H 0 1 N N N N N N 195.423 -15.775 178.388 7.134  -2.465 3.509  H2  A1LW9 36 
A1LW9 H3  H3  H 0 1 N N N N N N 194.543 -15.558 179.939 8.807  -3.010 3.241  H3  A1LW9 37 
A1LW9 H4  H4  H 0 1 N N N N N N 197.514 -16.275 179.645 8.528  -2.665 0.801  H4  A1LW9 38 
A1LW9 H5  H5  H 0 1 N N N N N N 196.634 -16.058 181.196 7.312  -3.803 1.429  H5  A1LW9 39 
A1LW9 H6  H6  H 0 1 N N N N N N 194.183 -17.090 180.192 6.379  -2.786 -0.861 H6  A1LW9 40 
A1LW9 H7  H7  H 0 1 N N N N N N 192.176 -18.045 180.166 5.931  0.547  0.192  H7  A1LW9 41 
A1LW9 H8  H8  H 0 1 N N N N N N 190.783 -20.072 180.082 4.257  2.110  -0.710 H8  A1LW9 42 
A1LW9 H9  H9  H 0 1 N N N N N N 195.703 -20.439 179.934 4.094  -2.652 -1.971 H9  A1LW9 43 
A1LW9 H10 H10 H 0 1 N N N N N N 194.314 -22.470 179.837 2.429  -1.080 -2.872 H10 A1LW9 44 
A1LW9 H11 H11 H 0 1 N N N N N N 191.018 -22.573 180.763 2.660  2.563  -2.470 H11 A1LW9 45 
A1LW9 H12 H12 H 0 1 N N N N N N 192.366 -23.434 179.945 1.906  1.235  -3.385 H12 A1LW9 46 
A1LW9 H13 H13 H 0 1 N N N N N N 189.475 -27.025 179.275 1.850  4.902  1.518  H13 A1LW9 47 
A1LW9 H14 H14 H 0 1 N N N N N N 187.687 -25.517 175.500 -2.552 1.993  1.512  H14 A1LW9 48 
A1LW9 H15 H15 H 0 1 N N N N N N 187.506 -23.923 175.806 -2.223 3.188  2.645  H15 A1LW9 49 
A1LW9 H16 H16 H 0 1 N N N N N N 190.380 -23.059 174.307 -3.411 2.164  -0.106 H16 A1LW9 50 
A1LW9 H17 H17 H 0 1 N N N N N N 189.876 -22.393 171.865 -6.115 1.644  0.424  H17 A1LW9 51 
A1LW9 H18 H18 H 0 1 N N N N N N 189.492 -20.324 169.682 -8.363 0.120  1.878  H18 A1LW9 52 
A1LW9 H19 H19 H 0 1 N N N N N N 188.922 -22.024 169.785 -8.430 1.030  0.350  H19 A1LW9 53 
A1LW9 H20 H20 H 0 1 N N N N N N 187.745 -20.697 169.501 -8.917 -0.681 0.388  H20 A1LW9 54 
A1LW9 H21 H21 H 0 1 N N N N N N 187.072 -19.234 171.237 -7.263 -2.447 0.508  H21 A1LW9 55 
A1LW9 H22 H22 H 0 1 N N N N N N 185.154 -17.562 173.480 -5.583 -5.352 0.060  H22 A1LW9 56 
A1LW9 H23 H23 H 0 1 N N N N N N 186.387 -17.739 172.186 -6.379 -4.215 1.174  H23 A1LW9 57 
A1LW9 H24 H24 H 0 1 N N N N N N 185.174 -19.036 172.454 -6.738 -4.153 -0.568 H24 A1LW9 58 
# 
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 
A1LW9 CAT CAR SING N N 1  
A1LW9 CAR CAQ DOUB Y N 2  
A1LW9 CAR CAS SING Y N 3  
A1LW9 CAQ CAP SING Y N 4  
A1LW9 CAS CAN DOUB Y N 5  
A1LW9 CAV OAU SING N N 6  
A1LW9 CAP OAU SING N N 7  
A1LW9 CAP CAM DOUB Y N 8  
A1LW9 CAN CAM SING Y N 9  
A1LW9 CAN CAO SING Y N 10 
A1LW9 CAM SAL SING Y N 11 
A1LW9 CAO CAK DOUB Y N 12 
A1LW9 SAL CAK SING Y N 13 
A1LW9 NAJ C6  SING N N 14 
A1LW9 CAK CAI SING N N 15 
A1LW9 C6  C5  DOUB Y N 16 
A1LW9 C6  N1  SING Y N 17 
A1LW9 CAI C5  SING Y N 18 
A1LW9 CAI NAH DOUB Y N 19 
A1LW9 C5  C4  SING Y N 20 
A1LW9 N1  C2  DOUB Y N 21 
A1LW9 NAH NAG SING Y N 22 
A1LW9 C4  NAG SING Y N 23 
A1LW9 C4  N3  DOUB Y N 24 
A1LW9 NAG CAW SING N N 25 
A1LW9 C2  N3  SING Y N 26 
A1LW9 CBH CBF SING N N 27 
A1LW9 CAW CAX SING N N 28 
A1LW9 CAY CAX DOUB Y N 29 
A1LW9 CAY CAZ SING Y N 30 
A1LW9 CAX CBC SING Y N 31 
A1LW9 CAZ CBA DOUB Y N 32 
A1LW9 OBG CBE DOUB N N 33 
A1LW9 CBC CBB DOUB Y N 34 
A1LW9 CBA CBB SING Y N 35 
A1LW9 CBA NBD SING N N 36 
A1LW9 CBE NBD SING N N 37 
A1LW9 CBE CBF SING N N 38 
A1LW9 CBH H1  SING N N 39 
A1LW9 CBH H2  SING N N 40 
A1LW9 CBH H3  SING N N 41 
A1LW9 CBF H4  SING N N 42 
A1LW9 CBF H5  SING N N 43 
A1LW9 NBD H6  SING N N 44 
A1LW9 CBB H7  SING N N 45 
A1LW9 CBC H8  SING N N 46 
A1LW9 CAZ H9  SING N N 47 
A1LW9 CAY H10 SING N N 48 
A1LW9 CAW H11 SING N N 49 
A1LW9 CAW H12 SING N N 50 
A1LW9 C2  H13 SING N N 51 
A1LW9 NAJ H14 SING N N 52 
A1LW9 NAJ H15 SING N N 53 
A1LW9 CAO H16 SING N N 54 
A1LW9 CAS H17 SING N N 55 
A1LW9 CAT H18 SING N N 56 
A1LW9 CAT H19 SING N N 57 
A1LW9 CAT H20 SING N N 58 
A1LW9 CAQ H21 SING N N 59 
A1LW9 CAV H22 SING N N 60 
A1LW9 CAV H23 SING N N 61 
A1LW9 CAV H24 SING N N 62 
# 
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 
A1LW9 InChI            InChI                1.06  "InChI=1S/C25H24N6O2S/c1-4-20(32)29-17-7-5-15(6-8-17)12-31-25-21(24(26)27-13-28-25)22(30-31)19-11-16-9-14(2)10-18(33-3)23(16)34-19/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H2,26,27,28)" 
A1LW9 InChIKey         InChI                1.06  ZOBPPKHZWZENPR-UHFFFAOYSA-N                                                                                                                                                       
A1LW9 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1"                                                                                                                       
A1LW9 SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1"                                                                                                                       
A1LW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)Cn2c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N"                                                                                                                     
A1LW9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)Cn2c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LW9 
_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}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LW9 "Create component" 2024-01-26 PDBJ 
A1LW9 "Initial release"  2024-06-26 RCSB 
A1LW9 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1LW9 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CBH 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
