data_A1AE9
# 
_chem_comp.id                                    A1AE9 
_chem_comp.name                                  "(S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-22 
_chem_comp.pdbx_modified_date                    2024-08-16 
_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                        490.596 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE9 
_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        8W31 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AE9 C4  C1  C 0 1 Y N N N N N -22.881 40.984 -40.661 2.425   -2.188 0.572  C4  A1AE9 1  
A1AE9 C5  C2  C 0 1 Y N N N N N -24.137 40.416 -40.551 1.104   -2.346 0.221  C5  A1AE9 2  
A1AE9 C6  C3  C 0 1 Y N N N N N -24.281 39.063 -40.266 0.400   -1.283 -0.346 C6  A1AE9 3  
A1AE9 C7  C4  C 0 1 Y N N N N N -25.626 38.442 -40.229 -1.024  -1.455 -0.724 C7  A1AE9 4  
A1AE9 C8  C5  C 0 1 Y N N N N N -26.833 39.049 -39.991 -2.050  -0.630 -0.390 C8  A1AE9 5  
A1AE9 C13 C6  C 0 1 N N S N N N -29.544 39.724 -39.845 -4.512  0.458  0.364  C13 A1AE9 6  
A1AE9 C15 C7  C 0 1 Y N N N N N -29.834 41.884 -41.110 -6.991  0.492  0.406  C15 A1AE9 7  
A1AE9 C17 C8  C 0 1 Y N N N N N -30.945 43.891 -40.386 -8.725  -0.472 1.746  C17 A1AE9 8  
A1AE9 C20 C9  C 0 1 Y N N N N N -28.840 42.669 -41.675 -7.530  -0.103 -0.719 C20 A1AE9 9  
A1AE9 C22 C10 C 0 1 N N N N N N -28.764 41.061 -37.917 -3.393  2.629  0.117  C22 A1AE9 10 
A1AE9 C26 C11 C 0 1 Y N N N N N -23.133 38.295 -40.087 1.034   -0.058 -0.556 C26 A1AE9 11 
A1AE9 C11 C12 C 0 1 Y N N N N N -25.942 37.099 -40.476 -1.562  -2.503 -1.501 C11 A1AE9 12 
A1AE9 C12 C13 C 0 1 N N N N N N -29.217 38.247 -39.950 -4.510  -0.525 -0.809 C12 A1AE9 13 
A1AE9 C14 C14 C 0 1 N N N N N N -29.778 40.380 -41.206 -5.755  1.347  0.288  C14 A1AE9 14 
A1AE9 C16 C15 C 0 1 Y N N N N N -30.887 42.512 -40.464 -7.588  0.307  1.639  C16 A1AE9 15 
A1AE9 C18 C16 C 0 1 Y N N N N N -29.952 44.660 -40.952 -9.264  -1.067 0.621  C18 A1AE9 16 
A1AE9 C19 C17 C 0 1 Y N N N N N -28.900 44.048 -41.596 -8.667  -0.882 -0.612 C19 A1AE9 17 
A1AE9 C2  C18 C 0 1 N N N N N N -20.396 40.861 -40.594 4.478   -0.790 0.738  C2  A1AE9 18 
A1AE9 C23 C19 C 0 1 N N N N N N -30.151 41.002 -37.376 -2.142  3.451  -0.059 C23 A1AE9 19 
A1AE9 C25 C20 C 0 1 N N N N N N -27.184 40.460 -39.662 -1.995  0.633  0.435  C25 A1AE9 20 
A1AE9 C27 C21 C 0 1 Y N N N N N -21.878 38.864 -40.196 2.355   0.103  -0.206 C27 A1AE9 21 
A1AE9 C29 C22 C 0 1 Y N N N N N -19.913 40.362 -38.239 6.620   0.195  0.361  C29 A1AE9 22 
A1AE9 C3  C23 C 0 1 Y N N N N N -21.735 40.217 -40.484 3.061   -0.961 0.361  C3  A1AE9 23 
A1AE9 C30 C24 C 0 1 Y N N N N N -19.016 39.504 -37.606 7.492   0.834  -0.507 C30 A1AE9 24 
A1AE9 C31 C25 C 0 1 Y N N N N N -19.322 39.049 -36.331 8.830   0.947  -0.170 C31 A1AE9 25 
A1AE9 C32 C26 C 0 1 Y N N N N N -20.489 39.440 -35.704 9.294   0.431  1.025  C32 A1AE9 26 
A1AE9 C33 C27 C 0 1 Y N N N N N -21.364 40.287 -36.339 8.424   -0.202 1.893  C33 A1AE9 27 
A1AE9 C34 C28 C 0 1 Y N N N N N -21.086 40.755 -37.609 7.089   -0.321 1.563  C34 A1AE9 28 
A1AE9 C35 C29 C 0 1 N N N N N N -17.749 39.106 -38.315 7.017   1.415  -1.813 C35 A1AE9 29 
A1AE9 C36 C30 C 0 1 N N N N N N -17.210 40.159 -39.267 5.697   0.772  -2.237 C36 A1AE9 30 
A1AE9 C37 C31 C 0 1 N N N N N N -18.179 41.280 -39.586 4.709   0.849  -1.065 C37 A1AE9 31 
A1AE9 N10 N1  N 0 1 Y N N N N N -27.240 36.876 -40.401 -2.849  -2.304 -1.616 N10 A1AE9 32 
A1AE9 N21 N2  N 0 1 N N N N N N -28.521 40.447 -39.085 -3.305  1.297  0.298  N21 A1AE9 33 
A1AE9 N28 N3  N 0 1 N N N N N N -19.571 40.819 -39.512 5.263   0.056  0.041  N28 A1AE9 34 
A1AE9 N9  N4  N 0 1 Y N N N N N -27.775 38.090 -40.101 -3.182  -1.133 -0.932 N9  A1AE9 35 
A1AE9 O1  O1  O 0 1 N N N N N N -20.075 41.424 -41.619 4.937   -1.412 1.676  O1  A1AE9 36 
A1AE9 O24 O2  O 0 1 N N N N N N -27.884 41.624 -37.336 -4.480  3.167  0.096  O24 A1AE9 37 
A1AE9 H1  H1  H 0 1 N N N N N N -22.789 42.036 -40.887 2.969   -3.010 1.014  H1  A1AE9 38 
A1AE9 H2  H2  H 0 1 N N N N N N -25.015 41.030 -40.688 0.612   -3.294 0.383  H2  A1AE9 39 
A1AE9 H3  H3  H 0 1 N N N N N N -30.489 39.804 -39.288 -4.518  -0.097 1.302  H3  A1AE9 40 
A1AE9 H4  H4  H 0 1 N N N N N N -31.772 44.367 -39.880 -9.192  -0.617 2.710  H4  A1AE9 41 
A1AE9 H5  H5  H 0 1 N N N N N N -28.011 42.198 -42.182 -7.064  0.042  -1.683 H5  A1AE9 42 
A1AE9 H6  H6  H 0 1 N N N N N N -23.224 37.243 -39.860 0.488   0.764  -0.995 H6  A1AE9 43 
A1AE9 H7  H7  H 0 1 N N N N N N -25.210 36.337 -40.701 -1.007  -3.327 -1.926 H7  A1AE9 44 
A1AE9 H8  H8  H 0 1 N N N N N N -29.728 37.817 -40.824 -5.254  -1.303 -0.633 H8  A1AE9 45 
A1AE9 H9  H9  H 0 1 N N N N N N -29.551 37.730 -39.039 -4.750  0.007  -1.730 H9  A1AE9 46 
A1AE9 H10 H10 H 0 1 N N N N N N -30.731 40.015 -41.616 -5.735  2.071  1.103  H10 A1AE9 47 
A1AE9 H11 H11 H 0 1 N N N N N N -28.957 40.098 -41.881 -5.768  1.873  -0.666 H11 A1AE9 48 
A1AE9 H12 H12 H 0 1 N N N N N N -31.670 41.918 -40.017 -7.167  0.771  2.518  H12 A1AE9 49 
A1AE9 H13 H13 H 0 1 N N N N N N -29.998 45.737 -40.891 -10.152 -1.676 0.705  H13 A1AE9 50 
A1AE9 H14 H14 H 0 1 N N N N N N -28.119 44.647 -42.041 -9.089  -1.346 -1.491 H14 A1AE9 51 
A1AE9 H15 H15 H 0 1 N N N N N N -30.194 41.537 -36.416 -2.411  4.498  -0.192 H15 A1AE9 52 
A1AE9 H16 H16 H 0 1 N N N N N N -30.843 41.474 -38.089 -1.512  3.346  0.823  H16 A1AE9 53 
A1AE9 H17 H17 H 0 1 N N N N N N -30.441 39.952 -37.224 -1.599  3.101  -0.937 H17 A1AE9 54 
A1AE9 H18 H18 H 0 1 N N N N N N -26.464 40.868 -38.937 -1.811  0.386  1.481  H18 A1AE9 55 
A1AE9 H19 H19 H 0 1 N N N N N N -27.173 41.074 -40.575 -1.206  1.287  0.062  H19 A1AE9 56 
A1AE9 H20 H20 H 0 1 N N N N N N -21.000 38.252 -40.056 2.845   1.051  -0.369 H20 A1AE9 57 
A1AE9 H21 H21 H 0 1 N N N N N N -18.640 38.382 -35.824 9.514   1.441  -0.844 H21 A1AE9 58 
A1AE9 H22 H22 H 0 1 N N N N N N -20.714 39.079 -34.711 10.340  0.523  1.281  H22 A1AE9 59 
A1AE9 H23 H23 H 0 1 N N N N N N -22.275 40.589 -35.843 8.789   -0.604 2.826  H23 A1AE9 60 
A1AE9 H24 H24 H 0 1 N N N N N N -21.775 41.421 -38.107 6.408   -0.816 2.240  H24 A1AE9 61 
A1AE9 H25 H25 H 0 1 N N N N N N -17.949 38.191 -38.891 6.874   2.489  -1.698 H25 A1AE9 62 
A1AE9 H26 H26 H 0 1 N N N N N N -16.979 38.901 -37.556 7.769   1.233  -2.582 H26 A1AE9 63 
A1AE9 H27 H27 H 0 1 N N N N N N -16.939 39.662 -40.210 5.289   1.307  -3.094 H27 A1AE9 64 
A1AE9 H28 H28 H 0 1 N N N N N N -16.311 40.602 -38.814 5.868   -0.271 -2.504 H28 A1AE9 65 
A1AE9 H29 H29 H 0 1 N N N N N N -17.977 41.650 -40.602 4.587   1.885  -0.751 H29 A1AE9 66 
A1AE9 H30 H30 H 0 1 N N N N N N -18.033 42.096 -38.863 3.746   0.438  -1.368 H30 A1AE9 67 
# 
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 
A1AE9 C20 C19 DOUB Y N 1  
A1AE9 C20 C15 SING Y N 2  
A1AE9 O1  C2  DOUB N N 3  
A1AE9 C19 C18 SING Y N 4  
A1AE9 C14 C15 SING N N 5  
A1AE9 C14 C13 SING N N 6  
A1AE9 C15 C16 DOUB Y N 7  
A1AE9 C18 C17 DOUB Y N 8  
A1AE9 C4  C5  DOUB Y N 9  
A1AE9 C4  C3  SING Y N 10 
A1AE9 C2  C3  SING N N 11 
A1AE9 C2  N28 SING N N 12 
A1AE9 C5  C6  SING Y N 13 
A1AE9 C3  C27 DOUB Y N 14 
A1AE9 C11 N10 DOUB Y N 15 
A1AE9 C11 C7  SING Y N 16 
A1AE9 C16 C17 SING Y N 17 
A1AE9 N10 N9  SING Y N 18 
A1AE9 C6  C7  SING N N 19 
A1AE9 C6  C26 DOUB Y N 20 
A1AE9 C7  C8  DOUB Y N 21 
A1AE9 C27 C26 SING Y N 22 
A1AE9 N9  C8  SING Y N 23 
A1AE9 N9  C12 SING N N 24 
A1AE9 C8  C25 SING N N 25 
A1AE9 C12 C13 SING N N 26 
A1AE9 C13 N21 SING N N 27 
A1AE9 C25 N21 SING N N 28 
A1AE9 C37 N28 SING N N 29 
A1AE9 C37 C36 SING N N 30 
A1AE9 N28 C29 SING N N 31 
A1AE9 C36 C35 SING N N 32 
A1AE9 N21 C22 SING N N 33 
A1AE9 C35 C30 SING N N 34 
A1AE9 C29 C34 DOUB Y N 35 
A1AE9 C29 C30 SING Y N 36 
A1AE9 C22 C23 SING N N 37 
A1AE9 C22 O24 DOUB N N 38 
A1AE9 C34 C33 SING Y N 39 
A1AE9 C30 C31 DOUB Y N 40 
A1AE9 C33 C32 DOUB Y N 41 
A1AE9 C31 C32 SING Y N 42 
A1AE9 C4  H1  SING N N 43 
A1AE9 C5  H2  SING N N 44 
A1AE9 C13 H3  SING N N 45 
A1AE9 C17 H4  SING N N 46 
A1AE9 C20 H5  SING N N 47 
A1AE9 C26 H6  SING N N 48 
A1AE9 C11 H7  SING N N 49 
A1AE9 C12 H8  SING N N 50 
A1AE9 C12 H9  SING N N 51 
A1AE9 C14 H10 SING N N 52 
A1AE9 C14 H11 SING N N 53 
A1AE9 C16 H12 SING N N 54 
A1AE9 C18 H13 SING N N 55 
A1AE9 C19 H14 SING N N 56 
A1AE9 C23 H15 SING N N 57 
A1AE9 C23 H16 SING N N 58 
A1AE9 C23 H17 SING N N 59 
A1AE9 C25 H18 SING N N 60 
A1AE9 C25 H19 SING N N 61 
A1AE9 C27 H20 SING N N 62 
A1AE9 C31 H21 SING N N 63 
A1AE9 C32 H22 SING N N 64 
A1AE9 C33 H23 SING N N 65 
A1AE9 C34 H24 SING N N 66 
A1AE9 C35 H25 SING N N 67 
A1AE9 C35 H26 SING N N 68 
A1AE9 C36 H27 SING N N 69 
A1AE9 C36 H28 SING N N 70 
A1AE9 C37 H29 SING N N 71 
A1AE9 C37 H30 SING N N 72 
# 
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 
A1AE9 SMILES           ACDLabs              12.01 "CC(=O)N1Cc2c(cnn2CC1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21"                                                                                                                                           
A1AE9 InChI            InChI                1.06  "InChI=1S/C31H30N4O2/c1-22(36)34-21-30-28(19-32-35(30)20-27(34)18-23-8-3-2-4-9-23)24-13-15-26(16-14-24)31(37)33-17-7-11-25-10-5-6-12-29(25)33/h2-6,8-10,12-16,19,27H,7,11,17-18,20-21H2,1H3/t27-/m0/s1" 
A1AE9 InChIKey         InChI                1.06  ZYSMPORNWLASGT-MHZLTWQESA-N                                                                                                                                                                             
A1AE9 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1Cc2n(C[C@@H]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56"                                                                                                                                      
A1AE9 SMILES           CACTVS               3.385 "CC(=O)N1Cc2n(C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56"                                                                                                                                        
A1AE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6"                                                                                                                                      
A1AE9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6"                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AE9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one"             
A1AE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(6~{S})-3-[4-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)phenyl]-6-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AE9 "Create component" 2024-02-22 RCSB 
A1AE9 "Modify synonyms"  2024-02-26 RCSB 
A1AE9 "Initial release"  2024-08-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AE9 
_pdbx_chem_comp_synonyms.name         "1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
