data_A1AIC
# 
_chem_comp.id                                    A1AIC 
_chem_comp.name                                  "(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H28 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-15 
_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                        416.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIC 
_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        9B18 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIC C01  C1  C 0 1 Y N N N N N 190.240 266.783 370.132 -0.967  2.116  0.316  C01  A1AIC 1  
A1AIC C03  C2  C 0 1 Y N N N N N 187.899 266.246 370.281 -0.343  -0.097 0.055  C03  A1AIC 2  
A1AIC C04  C3  C 0 1 Y N N N N N 186.540 266.766 370.265 0.670   -1.078 -0.020 C04  A1AIC 3  
A1AIC C05  C4  C 0 1 Y N N N N N 185.470 265.910 370.394 0.324   -2.398 -0.215 C05  A1AIC 4  
A1AIC C06  C5  C 0 1 Y N N N N N 185.715 264.487 370.555 -1.010  -2.773 -0.338 C06  A1AIC 5  
A1AIC C07  C6  C 0 1 Y N N N N N 187.030 263.995 370.568 -2.008  -1.846 -0.270 C07  A1AIC 6  
A1AIC C08  C7  C 0 1 Y N N N N N 188.154 264.890 370.413 -1.694  -0.495 -0.072 C08  A1AIC 7  
A1AIC C09  C8  C 0 1 Y N N N N N 189.524 264.458 370.402 -2.709  0.492  0.010  C09  A1AIC 8  
A1AIC C10  C9  C 0 1 Y N N N N N 190.526 265.388 370.284 -2.318  1.810  0.202  C10  A1AIC 9  
A1AIC C11  C10 C 0 1 Y N N N N N 189.984 263.068 370.678 -4.140  0.130  -0.116 C11  A1AIC 10 
A1AIC C12  C11 C 0 1 Y N N N N N 191.012 262.331 370.215 -5.146  0.502  0.731  C12  A1AIC 11 
A1AIC C14  C12 C 0 1 N N N N N N 191.967 260.025 370.754 -7.616  0.116  0.869  C14  A1AIC 12 
A1AIC C15  C13 C 0 1 N N N N N N 191.340 258.658 370.754 -8.592  0.671  -0.171 C15  A1AIC 13 
A1AIC C17  C14 C 0 1 N N N N N N 190.863 257.608 368.813 -10.876 1.331  -0.472 C17  A1AIC 14 
A1AIC C19  C15 C 0 1 Y N N N N N 189.421 262.359 371.744 -4.715  -0.656 -1.136 C19  A1AIC 15 
A1AIC C21  C16 C 0 1 N N N N N N 185.431 268.961 370.932 3.057   -1.737 0.022  C21  A1AIC 16 
A1AIC C22  C17 C 0 1 Y N N N N N 185.792 270.460 370.895 4.408   -1.087 0.182  C22  A1AIC 17 
A1AIC C23  C18 C 0 1 Y N N N N N 184.923 271.407 370.284 5.088   -0.627 -0.930 C23  A1AIC 18 
A1AIC C24  C19 C 0 1 Y N N N N N 185.276 272.709 370.266 6.326   -0.030 -0.786 C24  A1AIC 19 
A1AIC C25  C20 C 0 1 Y N N N N N 186.470 273.164 370.896 6.886   0.107  0.475  C25  A1AIC 20 
A1AIC C26  C21 C 0 1 Y N N N N N 187.300 272.257 371.497 6.201   -0.356 1.590  C26  A1AIC 21 
A1AIC C27  C22 C 0 1 Y N N N N N 186.933 270.894 371.519 4.962   -0.947 1.441  C27  A1AIC 22 
A1AIC C29  C23 C 0 1 N N N N N N 185.869 275.485 370.661 8.803   1.038  -0.578 C29  A1AIC 23 
A1AIC C30  C24 C 0 1 N N N N N N 186.660 276.833 370.367 8.331   2.408  -1.068 C30  A1AIC 24 
A1AIC C31  C25 C 0 1 N N N N N N 185.016 275.641 371.894 10.306  1.088  -0.294 C31  A1AIC 25 
A1AIC N02  N1  N 0 1 Y N N N N N 188.926 267.175 370.131 -0.039  1.191  0.243  N02  A1AIC 26 
A1AIC N13  N2  N 0 1 Y N N N N N 191.002 261.196 370.927 -6.290  -0.032 0.264  N13  A1AIC 27 
A1AIC N18  N3  N 0 1 Y N N N N N 190.049 261.200 371.872 -5.996  -0.750 -0.901 N18  A1AIC 28 
A1AIC N20  N4  N 0 1 N N N N N N 186.396 268.220 370.128 2.011   -0.714 0.101  N20  A1AIC 29 
A1AIC O16  O1  O 0 1 N N N N N N 190.508 258.590 369.643 -9.885  0.816  0.419  O16  A1AIC 30 
A1AIC O28  O2  O 0 1 N N N N N N 186.829 274.499 370.862 8.104   0.693  0.619  O28  A1AIC 31 
A1AIC H011 H1  H 0 0 N N N N N N 191.036 267.505 370.021 -0.672  3.144  0.464  H011 A1AIC 32 
A1AIC H051 H2  H 0 0 N N N N N N 184.460 266.292 370.376 1.097   -3.150 -0.272 H051 A1AIC 33 
A1AIC H061 H3  H 0 0 N N N N N N 184.884 263.806 370.665 -1.259  -3.813 -0.490 H061 A1AIC 34 
A1AIC H071 H4  H 0 0 N N N N N N 187.203 262.937 370.695 -3.038  -2.153 -0.368 H071 A1AIC 35 
A1AIC H101 H5  H 0 0 N N N N N N 191.555 265.060 370.306 -3.058  2.594  0.262  H101 A1AIC 36 
A1AIC H121 H6  H 0 0 N N N N N N 191.703 262.600 369.430 -5.041  1.114  1.615  H121 A1AIC 37 
A1AIC H141 H7  H 0 0 N N N N N N 192.695 260.063 371.577 -7.556  0.803  1.713  H141 A1AIC 38 
A1AIC H142 H8  H 0 0 N N N N N N 192.490 260.157 369.795 -7.968  -0.855 1.216  H142 A1AIC 39 
A1AIC H152 H9  H 0 0 N N N N N N 192.120 257.885 370.689 -8.240  1.643  -0.517 H152 A1AIC 40 
A1AIC H151 H10 H 0 0 N N N N N N 190.754 258.512 371.674 -8.652  -0.015 -1.015 H151 A1AIC 41 
A1AIC H171 H11 H 0 0 N N N N N N 190.180 257.591 367.951 -10.984 0.657  -1.323 H171 A1AIC 42 
A1AIC H172 H12 H 0 0 N N N N N N 191.892 257.778 368.462 -11.829 1.411  0.051  H172 A1AIC 43 
A1AIC H173 H13 H 0 0 N N N N N N 190.811 256.645 369.341 -10.572 2.316  -0.825 H173 A1AIC 44 
A1AIC H191 H14 H 0 0 N N N N N N 188.605 262.702 372.363 -4.188  -1.103 -1.966 H191 A1AIC 45 
A1AIC H211 H15 H 0 0 N N N N N N 185.462 268.600 371.971 3.006   -2.235 -0.946 H211 A1AIC 46 
A1AIC H212 H16 H 0 0 N N N N N N 184.420 268.815 370.523 2.910   -2.469 0.816  H212 A1AIC 47 
A1AIC H231 H17 H 0 0 N N N N N N 183.992 271.087 369.840 4.652   -0.734 -1.912 H231 A1AIC 48 
A1AIC H241 H18 H 0 0 N N N N N N 184.640 273.422 369.763 6.857   0.329  -1.656 H241 A1AIC 49 
A1AIC H261 H19 H 0 0 N N N N N N 188.226 272.580 371.950 6.635   -0.250 2.573  H261 A1AIC 50 
A1AIC H271 H20 H 0 0 N N N N N N 187.560 270.182 372.035 4.426   -1.303 2.309  H271 A1AIC 51 
A1AIC H291 H21 H 0 0 N N N N N N 185.231 275.255 369.795 8.603   0.289  -1.344 H291 A1AIC 52 
A1AIC H303 H22 H 0 0 N N N N N N 185.943 277.650 370.200 8.531   3.157  -0.301 H303 A1AIC 53 
A1AIC H302 H23 H 0 0 N N N N N N 187.300 277.077 371.227 8.865   2.671  -1.981 H302 A1AIC 54 
A1AIC H301 H24 H 0 0 N N N N N N 187.284 276.704 369.471 7.260   2.372  -1.270 H301 A1AIC 55 
A1AIC H313 H25 H 0 0 N N N N N N 184.262 276.423 371.722 10.642  0.111  0.055  H313 A1AIC 56 
A1AIC H311 H26 H 0 0 N N N N N N 184.513 274.688 372.114 10.840  1.351  -1.207 H311 A1AIC 57 
A1AIC H312 H27 H 0 0 N N N N N N 185.651 275.926 372.746 10.506  1.836  0.472  H312 A1AIC 58 
A1AIC H201 H28 H 0 0 N N N N N N 187.293 268.614 370.327 2.251   0.215  0.237  H201 A1AIC 59 
# 
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 
A1AIC N02 C01  DOUB Y N 1  
A1AIC C03 N02  SING Y N 2  
A1AIC C04 C03  DOUB Y N 3  
A1AIC C06 C05  DOUB Y N 4  
A1AIC C07 C06  SING Y N 5  
A1AIC C08 C07  DOUB Y N 6  
A1AIC C09 C08  SING Y N 7  
A1AIC C10 C09  DOUB Y N 8  
A1AIC C11 C09  SING N N 9  
A1AIC C12 C11  DOUB Y N 10 
A1AIC N13 C12  SING Y N 11 
A1AIC C15 C14  SING N N 12 
A1AIC O16 C15  SING N N 13 
A1AIC C17 O16  SING N N 14 
A1AIC C14 N13  SING N N 15 
A1AIC N18 N13  SING Y N 16 
A1AIC C19 N18  DOUB Y N 17 
A1AIC C05 C04  SING Y N 18 
A1AIC N20 C04  SING N N 19 
A1AIC C22 C21  SING N N 20 
A1AIC C23 C22  DOUB Y N 21 
A1AIC C24 C23  SING Y N 22 
A1AIC C25 C24  DOUB Y N 23 
A1AIC C27 C26  DOUB Y N 24 
A1AIC C26 C25  SING Y N 25 
A1AIC O28 C25  SING N N 26 
A1AIC C29 O28  SING N N 27 
A1AIC C30 C29  SING N N 28 
A1AIC C31 C29  SING N N 29 
A1AIC C21 N20  SING N N 30 
A1AIC C01 C10  SING Y N 31 
A1AIC C03 C08  SING Y N 32 
A1AIC C11 C19  SING Y N 33 
A1AIC C22 C27  SING Y N 34 
A1AIC C01 H011 SING N N 35 
A1AIC C05 H051 SING N N 36 
A1AIC C06 H061 SING N N 37 
A1AIC C07 H071 SING N N 38 
A1AIC C10 H101 SING N N 39 
A1AIC C12 H121 SING N N 40 
A1AIC C14 H141 SING N N 41 
A1AIC C14 H142 SING N N 42 
A1AIC C15 H152 SING N N 43 
A1AIC C15 H151 SING N N 44 
A1AIC C17 H171 SING N N 45 
A1AIC C17 H172 SING N N 46 
A1AIC C17 H173 SING N N 47 
A1AIC C19 H191 SING N N 48 
A1AIC C21 H211 SING N N 49 
A1AIC C21 H212 SING N N 50 
A1AIC C23 H231 SING N N 51 
A1AIC C24 H241 SING N N 52 
A1AIC C26 H261 SING N N 53 
A1AIC C27 H271 SING N N 54 
A1AIC C29 H291 SING N N 55 
A1AIC C30 H303 SING N N 56 
A1AIC C30 H302 SING N N 57 
A1AIC C30 H301 SING N N 58 
A1AIC C31 H313 SING N N 59 
A1AIC C31 H311 SING N N 60 
A1AIC C31 H312 SING N N 61 
A1AIC N20 H201 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 
A1AIC SMILES           ACDLabs              12.01 "COCCn1cc(cn1)c1ccnc2c1cccc2NCc1ccc(OC(C)C)cc1"                                                                                                      
A1AIC InChI            InChI                1.06  "InChI=1S/C25H28N4O2/c1-18(2)31-21-9-7-19(8-10-21)15-27-24-6-4-5-23-22(11-12-26-25(23)24)20-16-28-29(17-20)13-14-30-3/h4-12,16-18,27H,13-15H2,1-3H3" 
A1AIC InChIKey         InChI                1.06  VNUCWASRIWPIJH-UHFFFAOYSA-N                                                                                                                          
A1AIC SMILES_CANONICAL CACTVS               3.385 "COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23"                                                                                                    
A1AIC SMILES           CACTVS               3.385 "COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4)cccc23"                                                                                                    
A1AIC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4cnn(c4)CCOC"                                                                                                      
A1AIC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4cnn(c4)CCOC"                                                                                                      
# 
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 
A1AIC "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine" 
A1AIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[1-(2-methoxyethyl)pyrazol-4-yl]-~{N}-[(4-propan-2-yloxyphenyl)methyl]quinolin-8-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 
A1AIC "Create component" 2024-03-15 RCSB 
A1AIC "Initial release"  2025-03-19 RCSB 
# 
