data_A1L4H
# 
_chem_comp.id                                    A1L4H 
_chem_comp.name                                  "4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H39 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DS-3801b 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        465.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4H 
_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        9JMC 
_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 
A1L4H C10  C1  C 0 1 N N N N N N 111.538 87.564 61.933 -4.625  -1.204 -0.321 C10  A1L4H 1  
A1L4H C11  C2  C 0 1 N N N N N N 112.940 87.737 62.461 -3.777  -2.289 -0.989 C11  A1L4H 2  
A1L4H C12  C3  C 0 1 N N N N N N 111.412 86.304 61.075 -3.973  -0.789 1.000  C12  A1L4H 3  
A1L4H C13  C4  C 0 1 N N N N N N 114.021 83.986 62.797 -0.340  -0.790 -0.210 C13  A1L4H 4  
A1L4H C14  C5  C 0 1 N N S N N N 107.548 87.356 65.942 9.055   0.031  0.027  C14  A1L4H 5  
A1L4H C20  C6  C 0 1 Y N N N N N 110.914 84.992 66.974 4.290   1.013  0.094  C20  A1L4H 6  
A1L4H C26  C7  C 0 1 Y N N N N N 111.393 83.527 65.097 2.201   0.186  -0.735 C26  A1L4H 7  
A1L4H C27  C8  C 0 1 Y N N N N N 110.483 84.071 66.026 3.447   0.736  -0.966 C27  A1L4H 8  
A1L4H C28  C9  C 0 1 N N N N N N 112.789 86.410 68.035 4.809   1.049  2.542  C28  A1L4H 9  
A1L4H C29  C10 C 0 1 Y N N N N N 109.149 88.426 59.890 -6.682  0.544  -0.152 C29  A1L4H 10 
A1L4H C30  C11 C 0 1 Y N N N N N 109.085 89.409 62.074 -8.220  -1.223 0.382  C30  A1L4H 11 
A1L4H C34  C12 C 0 1 N N N N N N 107.012 88.103 58.480 -7.426  2.930  -0.249 C34  A1L4H 12 
A1L4H C07  C13 C 0 1 N N N N N N 113.365 85.279 62.241 -1.722  -1.327 0.059  C07  A1L4H 13 
A1L4H C08  C14 C 0 1 N N N N N N 113.351 86.469 63.246 -2.374  -1.743 -1.262 C08  A1L4H 14 
A1L4H C09  C15 C 0 1 N N N N N N 111.944 85.035 61.819 -2.570  -0.243 0.727  C09  A1L4H 15 
A1L4H C15  C16 C 0 1 N N N N N N 108.771 87.112 66.885 8.021   1.150  -0.113 C15  A1L4H 16 
A1L4H C16  C17 C 0 1 N N N N N N 107.698 85.704 68.156 6.506   -0.388 -1.208 C16  A1L4H 17 
A1L4H C17  C18 C 0 1 N N N N N N 109.867 85.587 68.002 5.646   1.620  -0.162 C17  A1L4H 18 
A1L4H C18  C19 C 0 1 N N N N N N 106.355 85.998 67.412 7.540   -1.507 -1.068 C18  A1L4H 19 
A1L4H C19  C20 C 0 1 Y N N N N N 112.729 83.921 65.122 1.801   -0.100 0.564  C19  A1L4H 20 
A1L4H C21  C21 C 0 1 N N N N N N 107.664 88.739 65.301 10.463  0.628  -0.022 C21  A1L4H 21 
A1L4H C22  C22 C 0 1 Y N N N N N 109.805 88.847 61.049 -6.938  -0.805 0.054  C22  A1L4H 22 
A1L4H C23  C23 C 0 1 Y N N N N N 112.262 85.383 66.998 3.890   0.740  1.389  C23  A1L4H 23 
A1L4H C24  C24 C 0 1 N N N N N N 114.419 82.130 64.526 0.177   -1.098 2.151  C24  A1L4H 24 
A1L4H C25  C25 C 0 1 Y N N N N N 113.164 84.840 66.075 2.648   0.184  1.627  C25  A1L4H 25 
A1L4H C31  C26 C 0 1 Y N N N N N 107.748 88.575 59.778 -7.703  1.466  -0.025 C31  A1L4H 26 
A1L4H C32  C27 C 0 1 Y N N N N N 107.689 89.556 61.959 -9.235  -0.296 0.513  C32  A1L4H 27 
A1L4H C33  C28 C 0 1 Y N N N N N 107.034 89.135 60.805 -8.978  1.047  0.308  C33  A1L4H 28 
A1L4H N04  N1  N 0 1 N N N N N N 108.731 85.852 67.369 6.671   0.569  -0.105 N04  A1L4H 29 
A1L4H N05  N2  N 0 1 N N N N N N 113.714 83.352 64.149 0.540   -0.658 0.802  N05  A1L4H 30 
A1L4H N06  N3  N 0 1 N N N N N N 106.379 87.281 66.729 8.890   -0.926 -1.076 N06  A1L4H 31 
A1L4H O01  O1  O 0 1 N N N N N N 111.215 88.697 61.162 -5.935  -1.714 -0.066 O01  A1L4H 32 
A1L4H O02  O2  O 0 1 N N N N N N 114.826 83.444 62.106 -0.021  -0.476 -1.337 O02  A1L4H 33 
A1L4H O03  O3  O 0 1 N N N N N N 107.963 87.875 57.459 -7.632  3.249  -1.626 O03  A1L4H 34 
A1L4H H101 H1  H 0 0 N N N N N N 110.848 87.476 62.785 -4.693  -0.339 -0.980 H101 A1L4H 35 
A1L4H H111 H2  H 0 0 N N N N N N 113.633 87.889 61.620 -3.708  -3.154 -0.329 H111 A1L4H 36 
A1L4H H112 H3  H 0 0 N N N N N N 112.976 88.610 63.129 -4.241  -2.585 -1.929 H112 A1L4H 37 
A1L4H H122 H4  H 0 0 N N N N N N 111.992 86.444 60.151 -4.577  -0.016 1.476  H122 A1L4H 38 
A1L4H H121 H5  H 0 0 N N N N N N 110.352 86.150 60.823 -3.905  -1.654 1.659  H121 A1L4H 39 
A1L4H H141 H6  H 0 0 N N N N N N 107.545 86.588 65.155 8.910   -0.482 0.978  H141 A1L4H 40 
A1L4H H261 H7  H 0 0 N N N N N N 111.055 82.806 64.367 1.545   -0.034 -1.564 H261 A1L4H 41 
A1L4H H271 H8  H 0 0 N N N N N N 109.446 83.771 66.001 3.762   0.951  -1.977 H271 A1L4H 42 
A1L4H H282 H9  H 0 0 N N N N N N 112.703 87.426 67.622 4.624   2.065  2.893  H282 A1L4H 43 
A1L4H H281 H10 H 0 0 N N N N N N 112.194 86.338 68.957 4.624   0.345  3.353  H281 A1L4H 44 
A1L4H H283 H11 H 0 0 N N N N N N 113.844 86.194 68.261 5.845   0.962  2.214  H283 A1L4H 45 
A1L4H H291 H12 H 0 0 N N N N N N 109.712 87.987 59.080 -5.686  0.872  -0.407 H291 A1L4H 46 
A1L4H H301 H13 H 0 0 N N N N N N 109.590 89.739 62.970 -8.421  -2.272 0.542  H301 A1L4H 47 
A1L4H H342 H14 H 0 0 N N N N N N 106.304 88.880 58.156 -8.100  3.526  0.367  H342 A1L4H 48 
A1L4H H341 H15 H 0 0 N N N N N N 106.464 87.172 58.686 -6.394  3.151  0.025  H341 A1L4H 49 
A1L4H H071 H16 H 0 0 N N N N N N 113.940 85.594 61.358 -1.654  -2.193 0.718  H071 A1L4H 50 
A1L4H H082 H17 H 0 0 N N N N N N 112.626 86.273 64.049 -1.770  -2.515 -1.738 H082 A1L4H 51 
A1L4H H081 H18 H 0 0 N N N N N N 114.352 86.605 63.681 -2.443  -0.878 -1.921 H081 A1L4H 52 
A1L4H H092 H19 H 0 0 N N N N N N 111.324 84.840 62.706 -2.639  0.622  0.067  H092 A1L4H 53 
A1L4H H091 H20 H 0 0 N N N N N N 111.903 84.167 61.145 -2.106  0.053  1.668  H091 A1L4H 54 
A1L4H H152 H21 H 0 0 N N N N N N 109.703 87.256 66.319 8.122   1.846  0.720  H152 A1L4H 55 
A1L4H H151 H22 H 0 0 N N N N N N 108.736 87.826 67.721 8.183   1.680  -1.052 H151 A1L4H 56 
A1L4H H162 H23 H 0 0 N N N N N N 107.680 84.669 68.529 6.651   0.125  -2.159 H162 A1L4H 57 
A1L4H H161 H24 H 0 0 N N N N N N 107.794 86.398 69.004 5.503   -0.813 -1.174 H161 A1L4H 58 
A1L4H H172 H25 H 0 0 N N N N N N 109.680 84.854 68.801 5.655   2.084  -1.148 H172 A1L4H 59 
A1L4H H171 H26 H 0 0 N N N N N N 110.268 86.513 68.440 5.855   2.374  0.596  H171 A1L4H 60 
A1L4H H182 H27 H 0 0 N N N N N N 105.536 86.002 68.146 7.378   -2.037 -0.129 H182 A1L4H 61 
A1L4H H181 H28 H 0 0 N N N N N N 106.179 85.205 66.671 7.438   -2.203 -1.901 H181 A1L4H 62 
A1L4H H212 H29 H 0 0 N N N N N N 108.578 88.785 64.691 10.607  1.141  -0.973 H212 A1L4H 63 
A1L4H H211 H30 H 0 0 N N N N N N 106.787 88.922 64.662 10.585  1.338  0.796  H211 A1L4H 64 
A1L4H H213 H31 H 0 0 N N N N N N 107.710 89.505 66.089 11.200  -0.169 0.076  H213 A1L4H 65 
A1L4H H243 H32 H 0 0 N N N N N N 114.085 81.806 65.522 0.522   -2.121 2.305  H243 A1L4H 66 
A1L4H H242 H33 H 0 0 N N N N N N 114.202 81.340 63.792 0.644   -0.442 2.885  H242 A1L4H 67 
A1L4H H241 H34 H 0 0 N N N N N N 115.502 82.323 64.548 -0.906  -1.059 2.266  H241 A1L4H 68 
A1L4H H251 H35 H 0 0 N N N N N N 114.203 85.135 66.102 2.340   -0.037 2.638  H251 A1L4H 69 
A1L4H H321 H36 H 0 0 N N N N N N 107.125 89.996 62.768 -10.231 -0.620 0.777  H321 A1L4H 70 
A1L4H H331 H37 H 0 0 N N N N N N 105.964 89.250 60.719 -9.774  1.770  0.407  H331 A1L4H 71 
A1L4H H061 H39 H 0 0 N N N N N N 106.379 88.020 67.402 9.092   -0.493 -1.964 H061 A1L4H 72 
A1L4H H031 H41 H 0 0 N N N N N N 107.518 87.588 56.670 -7.471  4.177  -1.844 H031 A1L4H 73 
# 
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 
A1L4H O03 C34  SING N N 1  
A1L4H C34 C31  SING N N 2  
A1L4H C31 C29  DOUB Y N 3  
A1L4H C31 C33  SING Y N 4  
A1L4H C29 C22  SING Y N 5  
A1L4H C33 C32  DOUB Y N 6  
A1L4H C22 O01  SING N N 7  
A1L4H C22 C30  DOUB Y N 8  
A1L4H C12 C09  SING N N 9  
A1L4H C12 C10  SING N N 10 
A1L4H O01 C10  SING N N 11 
A1L4H C09 C07  SING N N 12 
A1L4H C10 C11  SING N N 13 
A1L4H C32 C30  SING Y N 14 
A1L4H O02 C13  DOUB N N 15 
A1L4H C07 C13  SING N N 16 
A1L4H C07 C08  SING N N 17 
A1L4H C11 C08  SING N N 18 
A1L4H C13 N05  SING N N 19 
A1L4H N05 C24  SING N N 20 
A1L4H N05 C19  SING N N 21 
A1L4H C26 C19  DOUB Y N 22 
A1L4H C26 C27  SING Y N 23 
A1L4H C19 C25  SING Y N 24 
A1L4H C21 C14  SING N N 25 
A1L4H C14 N06  SING N N 26 
A1L4H C14 C15  SING N N 27 
A1L4H C27 C20  DOUB Y N 28 
A1L4H C25 C23  DOUB Y N 29 
A1L4H N06 C18  SING N N 30 
A1L4H C15 N04  SING N N 31 
A1L4H C20 C23  SING Y N 32 
A1L4H C20 C17  SING N N 33 
A1L4H C23 C28  SING N N 34 
A1L4H N04 C17  SING N N 35 
A1L4H N04 C16  SING N N 36 
A1L4H C18 C16  SING N N 37 
A1L4H C10 H101 SING N N 38 
A1L4H C11 H111 SING N N 39 
A1L4H C11 H112 SING N N 40 
A1L4H C12 H122 SING N N 41 
A1L4H C12 H121 SING N N 42 
A1L4H C14 H141 SING N N 43 
A1L4H C26 H261 SING N N 44 
A1L4H C27 H271 SING N N 45 
A1L4H C28 H282 SING N N 46 
A1L4H C28 H281 SING N N 47 
A1L4H C28 H283 SING N N 48 
A1L4H C29 H291 SING N N 49 
A1L4H C30 H301 SING N N 50 
A1L4H C34 H342 SING N N 51 
A1L4H C34 H341 SING N N 52 
A1L4H C07 H071 SING N N 53 
A1L4H C08 H082 SING N N 54 
A1L4H C08 H081 SING N N 55 
A1L4H C09 H092 SING N N 56 
A1L4H C09 H091 SING N N 57 
A1L4H C15 H152 SING N N 58 
A1L4H C15 H151 SING N N 59 
A1L4H C16 H162 SING N N 60 
A1L4H C16 H161 SING N N 61 
A1L4H C17 H172 SING N N 62 
A1L4H C17 H171 SING N N 63 
A1L4H C18 H182 SING N N 64 
A1L4H C18 H181 SING N N 65 
A1L4H C21 H212 SING N N 66 
A1L4H C21 H211 SING N N 67 
A1L4H C21 H213 SING N N 68 
A1L4H C24 H243 SING N N 69 
A1L4H C24 H242 SING N N 70 
A1L4H C24 H241 SING N N 71 
A1L4H C25 H251 SING N N 72 
A1L4H C32 H321 SING N N 73 
A1L4H C33 H331 SING N N 74 
A1L4H N06 H061 SING N N 75 
A1L4H O03 H031 SING N N 76 
# 
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 
A1L4H InChI            InChI                1.06  "InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1" 
A1L4H InChIKey         InChI                1.06  XCVUPJBVKKACQB-KJOQGJGQSA-N                                                                                                                                                                              
A1L4H SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[C@@H]3CC[C@H](CC3)Oc4cccc(CO)c4"                                                                                                                                   
A1L4H SMILES           CACTVS               3.385 "C[CH]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[CH]3CC[CH](CC3)Oc4cccc(CO)c4"                                                                                                                                       
A1L4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1CN2CCN[C@H](C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO"                                                                                                                                            
A1L4H SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1CN2CCNC(C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L4H 
_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-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-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 
A1L4H "Create component" 2024-10-01 PDBJ 
A1L4H "Initial release"  2025-05-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L4H 
_pdbx_chem_comp_synonyms.name         DS-3801b 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
