data_A1D8L
# 
_chem_comp.id                                    A1D8L 
_chem_comp.name                                  Mavorixafor 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMD-070 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-04 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        349.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8L 
_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        8ZPM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8L C14 C1  C 0 1 N N N N N N 125.309 136.856 119.639 -0.887 -1.324 1.539  C14 A1D8L 1  
A1D8L C15 C2  C 0 1 Y N N N N N 124.032 137.541 119.989 -2.190 -0.950 0.881  C15 A1D8L 2  
A1D8L C16 C3  C 0 1 Y N N N N N 121.954 137.971 120.337 -3.932 0.202  0.279  C16 A1D8L 3  
A1D8L C17 C4  C 0 1 Y N N N N N 120.571 137.951 120.466 -4.932 1.152  0.061  C17 A1D8L 4  
A1D8L C18 C5  C 0 1 Y N N N N N 119.941 139.107 120.845 -5.998 0.848  -0.738 C18 A1D8L 5  
A1D8L C19 C6  C 0 1 Y N N N N N 120.658 140.261 121.108 -6.099 -0.399 -1.339 C19 A1D8L 6  
A1D8L C20 C7  C 0 1 Y N N N N N 122.027 140.295 121.003 -5.123 -1.353 -1.137 C20 A1D8L 7  
A1D8L C21 C8  C 0 1 Y N N N N N 122.659 139.133 120.608 -4.033 -1.061 -0.329 C21 A1D8L 8  
A1D8L N2  N1  N 0 1 N N N N N N 126.337 137.852 119.358 0.233  -0.842 0.719  N2  A1D8L 9  
A1D8L C1  C9  C 0 1 N N N N N N 129.537 135.867 119.582 1.442  2.386  2.262  C1  A1D8L 10 
A1D8L C10 C10 C 0 1 N N N N N N 126.282 138.287 117.955 1.472  -1.559 1.046  C10 A1D8L 11 
A1D8L C11 C11 C 0 1 N N N N N N 125.711 137.376 116.894 2.497  -1.341 -0.069 C11 A1D8L 12 
A1D8L C12 C12 C 0 1 N N N N N N 126.204 137.818 115.531 3.788  -2.088 0.271  C12 A1D8L 13 
A1D8L C13 C13 C 0 1 N N N N N N 125.289 138.799 114.854 4.812  -1.869 -0.845 C13 A1D8L 14 
A1D8L C2  C14 C 0 1 N N N N N N 128.264 136.376 118.941 1.077  0.898  2.213  C2  A1D8L 15 
A1D8L C3  C15 C 0 1 N N S N N N 127.659 137.454 119.776 0.408  0.609  0.870  C3  A1D8L 16 
A1D8L C4  C16 C 0 1 Y N N N N N 128.612 138.619 119.778 1.253  1.128  -0.265 C4  A1D8L 17 
A1D8L C5  C17 C 0 1 Y N N N N N 129.977 138.363 119.759 2.245  2.064  -0.076 C5  A1D8L 18 
A1D8L C6  C18 C 0 1 N N N N N N 130.552 136.969 119.727 2.581  2.635  1.275  C6  A1D8L 19 
A1D8L C7  C19 C 0 1 Y N N N N N 130.831 139.459 119.763 2.980  2.504  -1.172 C7  A1D8L 20 
A1D8L C8  C20 C 0 1 Y N N N N N 130.326 140.737 119.773 2.694  1.981  -2.422 C8  A1D8L 21 
A1D8L C9  C21 C 0 1 Y N N N N N 128.959 140.884 119.790 1.689  1.040  -2.537 C9  A1D8L 22 
A1D8L N1  N2  N 0 1 Y N N N N N 128.116 139.862 119.800 1.012  0.650  -1.479 N1  A1D8L 23 
A1D8L N3  N3  N 0 1 N N N N N N 126.004 139.598 113.872 6.052  -2.587 -0.518 N3  A1D8L 24 
A1D8L N4  N4  N 0 1 Y N N N N N 122.842 136.973 119.954 -2.782 0.202  1.002  N4  A1D8L 25 
A1D8L N5  N5  N 0 1 Y N N N N N 123.980 138.826 120.386 -2.915 -1.766 0.069  N5  A1D8L 26 
A1D8L H1  H1  H 0 1 N N N N N N 125.155 136.227 118.750 -0.835 -0.869 2.528  H1  A1D8L 27 
A1D8L H2  H2  H 0 1 N N N N N N 125.630 136.226 120.482 -0.826 -2.409 1.635  H2  A1D8L 28 
A1D8L H3  H3  H 0 1 N N N N N N 120.008 137.050 120.273 -4.864 2.125  0.524  H3  A1D8L 29 
A1D8L H4  H4  H 0 1 N N N N N N 118.865 139.118 120.940 -6.769 1.585  -0.905 H4  A1D8L 30 
A1D8L H5  H5  H 0 1 N N N N N N 120.129 141.155 121.403 -6.947 -0.624 -1.968 H5  A1D8L 31 
A1D8L H6  H6  H 0 1 N N N N N N 122.586 141.193 121.220 -5.207 -2.322 -1.607 H6  A1D8L 32 
A1D8L H8  H8  H 0 1 N N N N N N 129.301 135.464 120.578 0.576  2.986  1.982  H8  A1D8L 33 
A1D8L H9  H9  H 0 1 N N N N N N 129.961 135.069 118.954 1.764  2.653  3.269  H9  A1D8L 34 
A1D8L H10 H10 H 0 1 N N N N N N 127.316 138.513 117.654 1.873  -1.182 1.987  H10 A1D8L 35 
A1D8L H11 H11 H 0 1 N N N N N N 125.684 139.210 117.934 1.261  -2.624 1.141  H11 A1D8L 36 
A1D8L H12 H12 H 0 1 N N N N N N 124.612 137.426 116.920 2.096  -1.717 -1.010 H12 A1D8L 37 
A1D8L H13 H13 H 0 1 N N N N N N 126.036 136.343 117.084 2.708  -0.275 -0.165 H13 A1D8L 38 
A1D8L H14 H14 H 0 1 N N N N N N 126.298 136.929 114.889 4.189  -1.711 1.211  H14 A1D8L 39 
A1D8L H15 H15 H 0 1 N N N N N N 127.191 138.289 115.653 3.577  -3.153 0.366  H15 A1D8L 40 
A1D8L H16 H16 H 0 1 N N N N N N 124.856 139.467 115.613 4.411  -2.246 -1.786 H16 A1D8L 41 
A1D8L H17 H17 H 0 1 N N N N N N 124.483 138.247 114.348 5.023  -0.804 -0.940 H17 A1D8L 42 
A1D8L H18 H18 H 0 1 N N N N N N 128.495 136.777 117.943 1.980  0.296  2.310  H18 A1D8L 43 
A1D8L H19 H19 H 0 1 N N N N N N 127.549 135.546 118.846 0.387  0.663  3.023  H19 A1D8L 44 
A1D8L H20 H20 H 0 1 N N N N N N 127.595 137.079 120.808 -0.567 1.094  0.842  H20 A1D8L 45 
A1D8L H21 H21 H 0 1 N N N N N N 131.102 136.805 120.665 2.747  3.708  1.181  H21 A1D8L 46 
A1D8L H22 H22 H 0 1 N N N N N N 131.248 136.906 118.878 3.490  2.163  1.649  H22 A1D8L 47 
A1D8L H23 H23 H 0 1 N N N N N N 131.900 139.305 119.758 3.760  3.241  -1.051 H23 A1D8L 48 
A1D8L H24 H24 H 0 1 N N N N N N 130.980 141.596 119.768 3.248  2.303  -3.292 H24 A1D8L 49 
A1D8L H25 H25 H 0 1 N N N N N N 128.551 141.884 119.795 1.455  0.622  -3.505 H25 A1D8L 50 
A1D8L H26 H26 H 0 1 N N N N N N 125.371 140.240 113.439 5.872  -3.567 -0.361 H26 A1D8L 51 
A1D8L H27 H27 H 0 1 N N N N N N 126.736 140.107 114.325 6.745  -2.458 -1.240 H27 A1D8L 52 
A1D8L H30 H30 H 0 1 N N N N N N 124.759 139.443 120.499 -2.689 -2.675 -0.183 H30 A1D8L 53 
# 
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 
A1D8L N3  C13 SING N N 1  
A1D8L C13 C12 SING N N 2  
A1D8L C12 C11 SING N N 3  
A1D8L C11 C10 SING N N 4  
A1D8L C10 N2  SING N N 5  
A1D8L C2  C1  SING N N 6  
A1D8L C2  C3  SING N N 7  
A1D8L N2  C14 SING N N 8  
A1D8L N2  C3  SING N N 9  
A1D8L C1  C6  SING N N 10 
A1D8L C14 C15 SING N N 11 
A1D8L C6  C5  SING N N 12 
A1D8L C5  C7  DOUB Y N 13 
A1D8L C5  C4  SING Y N 14 
A1D8L C7  C8  SING Y N 15 
A1D8L C8  C9  DOUB Y N 16 
A1D8L C3  C4  SING N N 17 
A1D8L C4  N1  DOUB Y N 18 
A1D8L C9  N1  SING Y N 19 
A1D8L N4  C15 DOUB Y N 20 
A1D8L N4  C16 SING Y N 21 
A1D8L C15 N5  SING Y N 22 
A1D8L C16 C17 DOUB Y N 23 
A1D8L C16 C21 SING Y N 24 
A1D8L N5  C21 SING Y N 25 
A1D8L C17 C18 SING Y N 26 
A1D8L C21 C20 DOUB Y N 27 
A1D8L C18 C19 DOUB Y N 28 
A1D8L C20 C19 SING Y N 29 
A1D8L C14 H1  SING N N 30 
A1D8L C14 H2  SING N N 31 
A1D8L C17 H3  SING N N 32 
A1D8L C18 H4  SING N N 33 
A1D8L C19 H5  SING N N 34 
A1D8L C20 H6  SING N N 35 
A1D8L C1  H8  SING N N 36 
A1D8L C1  H9  SING N N 37 
A1D8L C10 H10 SING N N 38 
A1D8L C10 H11 SING N N 39 
A1D8L C11 H12 SING N N 40 
A1D8L C11 H13 SING N N 41 
A1D8L C12 H14 SING N N 42 
A1D8L C12 H15 SING N N 43 
A1D8L C13 H16 SING N N 44 
A1D8L C13 H17 SING N N 45 
A1D8L C2  H18 SING N N 46 
A1D8L C2  H19 SING N N 47 
A1D8L C3  H20 SING N N 48 
A1D8L C6  H21 SING N N 49 
A1D8L C6  H22 SING N N 50 
A1D8L C7  H23 SING N N 51 
A1D8L C8  H24 SING N N 52 
A1D8L C9  H25 SING N N 53 
A1D8L N3  H26 SING N N 54 
A1D8L N3  H27 SING N N 55 
A1D8L N5  H30 SING N N 56 
# 
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 
A1D8L InChI            InChI                1.06  "InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1" 
A1D8L InChIKey         InChI                1.06  WVLHHLRVNDMIAR-IBGZPJMESA-N                                                                                                                                          
A1D8L SMILES_CANONICAL CACTVS               3.385 "NCCCCN(Cc1[nH]c2ccccc2n1)[C@H]3CCCc4cccnc34"                                                                                                                        
A1D8L SMILES           CACTVS               3.385 "NCCCCN(Cc1[nH]c2ccccc2n1)[CH]3CCCc4cccnc34"                                                                                                                         
A1D8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)CN(CCCCN)[C@H]3CCCc4c3nccc4"                                                                                                                    
A1D8L SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(n2)CN(CCCCN)C3CCCc4c3nccc4"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D8L 
_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}'-(1~{H}-benzimidazol-2-ylmethyl)-~{N}'-[(8~{S})-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8L "Create component" 2024-06-04 PDBC 
A1D8L "Initial release"  2025-02-26 RCSB 
A1D8L "Modify name"      2025-11-13 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D8L 
_pdbx_chem_comp_synonyms.name         AMD-070 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
