data_A1BLT
# 
_chem_comp.id                                    A1BLT 
_chem_comp.name                                  "(3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-16 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        518.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLT 
_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        9MHW 
_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 
A1BLT N1  N1  N 0 1 Y N N N N N 16.127 -29.827 -1.749 -3.679 1.247  1.991  N1  A1BLT 1  
A1BLT C7  C1  C 0 1 Y N N N N N 19.325 -34.590 -1.553 0.896  -1.019 -0.239 C7  A1BLT 2  
A1BLT C8  C2  C 0 1 Y N N N N N 15.613 -32.217 -1.070 -3.825 -1.182 1.121  C8  A1BLT 3  
A1BLT N2  N2  N 0 1 Y N N N N N 18.362 -29.087 -1.279 -2.119 2.595  0.934  N2  A1BLT 4  
A1BLT C9  C3  C 0 1 Y N N N N N 20.225 -35.207 -2.414 2.026  -1.633 0.270  C9  A1BLT 5  
A1BLT O1  O1  O 0 1 N N N N N N 18.048 -33.924 -7.819 7.064  1.349  1.215  O1  A1BLT 6  
A1BLT C1  C4  C 0 1 Y N N N N N 13.789 -33.779 -0.991 -5.002 -3.241 1.478  C1  A1BLT 7  
A1BLT C5  C5  C 0 1 Y N N N N N 15.922 -34.410 -0.061 -3.315 -3.119 -0.226 C5  A1BLT 8  
A1BLT C6  C6  C 0 1 Y N N N N N 22.009 -34.618 -0.896 1.320  -3.722 -0.663 C6  A1BLT 9  
A1BLT N3  N3  N 0 1 Y N N N N N 17.660 -32.608 -0.160 -2.208 -0.844 -0.420 N3  A1BLT 10 
A1BLT C4  C7  C 0 1 Y N N N N N 21.568 -35.223 -2.060 2.237  -2.982 0.058  C4  A1BLT 11 
A1BLT C3  C8  C 0 1 Y N N N N N 14.294 -32.544 -1.372 -4.786 -1.921 1.809  C3  A1BLT 12 
A1BLT O3  O2  O 0 1 N N N N N N 21.425 -33.312 1.082  -0.716 -3.833 -1.888 O3  A1BLT 13 
A1BLT C2  C9  C 0 1 Y N N N N N 14.593 -34.701 -0.337 -4.267 -3.836 0.463  C2  A1BLT 14 
A1BLT N4  N4  N 0 1 N N N N N N 16.830 -27.707 -2.285 -3.428 3.467  2.664  N4  A1BLT 15 
A1BLT C10 C10 C 0 1 Y N N N N N 19.737 -33.968 -0.379 -0.024 -1.754 -0.961 C10 A1BLT 16 
A1BLT C11 C11 C 0 1 Y N N N N N 16.437 -31.032 -1.254 -3.356 0.209  1.218  C11 A1BLT 17 
A1BLT C12 C12 C 0 1 Y N N N N N 16.401 -33.145 -0.374 -3.081 -1.784 0.093  C12 A1BLT 18 
A1BLT C13 C13 C 0 1 Y N N N N N 17.683 -31.312 -0.682 -2.361 0.361  0.246  C13 A1BLT 19 
A1BLT C14 C14 C 0 1 Y N N N N N 21.095 -33.981 -0.065 0.188  -3.108 -1.179 C14 A1BLT 20 
A1BLT C15 C15 C 0 1 Y N N N N N 18.674 -30.278 -0.732 -1.740 1.611  0.126  C15 A1BLT 21 
A1BLT C16 C16 C 0 1 Y N N N N N 17.112 -28.905 -1.760 -3.067 2.409  1.844  C16 A1BLT 22 
A1BLT C17 C17 C 0 1 N N N N N N 17.764 -35.701 -6.311 6.739  -1.022 1.046  C17 A1BLT 23 
A1BLT C18 C18 C 0 1 N N N N N N 17.042 -34.629 -7.107 7.776  0.117  1.011  C18 A1BLT 24 
A1BLT C19 C19 C 0 1 N N N N N N 19.152 -33.806 -6.907 5.714  1.138  0.750  C19 A1BLT 25 
A1BLT C20 C20 C 0 1 N N S N N N 19.141 -35.071 -6.040 5.385  -0.297 1.236  C20 A1BLT 26 
A1BLT C21 C21 C 0 1 N N N N N N 20.546 -28.566 3.682  3.529  2.314  -1.448 C21 A1BLT 27 
A1BLT C22 C22 C 0 1 N N N N N N 22.812 -33.121 1.372  -0.383 -5.194 -2.165 C22 A1BLT 28 
A1BLT C23 C23 C 0 1 N N N N N N 18.743 -33.295 0.538  -1.259 -1.086 -1.509 C23 A1BLT 29 
A1BLT C24 C24 C 0 1 N N N N N N 19.748 -35.784 -3.728 3.029  -0.828 1.056  C24 A1BLT 30 
A1BLT C25 C25 C 0 1 N N N N N N 20.950 -29.340 2.436  2.157  2.381  -0.775 C25 A1BLT 31 
A1BLT C26 C26 C 0 1 N N N N N N 20.692 -28.549 1.152  1.159  3.059  -1.716 C26 A1BLT 32 
A1BLT C27 C27 C 0 1 N N N N N N 22.323 -29.910 -0.270 -1.159 3.972  -1.906 C27 A1BLT 33 
A1BLT C28 C28 C 0 1 N N N N N N 22.534 -30.717 -1.533 -2.453 4.243  -1.136 C28 A1BLT 34 
A1BLT C29 C29 C 0 1 N N S N N N 20.904 -29.361 -0.124 -0.203 3.162  -1.027 C29 A1BLT 35 
A1BLT N5  N5  N 0 1 N N N N N N 19.919 -30.435 -0.212 -0.749 1.819  -0.821 N5  A1BLT 36 
A1BLT N6  N6  N 0 1 N N N N N N 19.340 -34.691 -4.626 4.341  -0.906 0.400  N6  A1BLT 37 
A1BLT O2  O3  O 0 1 N N N N N N 23.894 -31.110 -1.659 -3.346 4.999  -1.957 O2  A1BLT 38 
A1BLT H1  H1  H 0 1 N N N N N N 18.274 -34.594 -1.803 0.731  0.034  -0.069 H1  A1BLT 39 
A1BLT H2  H2  H 0 1 N N N N N N 12.760 -34.025 -1.206 -5.746 -3.814 2.011  H2  A1BLT 40 
A1BLT H3  H3  H 0 1 N N N N N N 16.568 -35.150 0.387  -2.748 -3.592 -1.015 H3  A1BLT 41 
A1BLT H4  H4  H 0 1 N N N N N N 23.057 -34.641 -0.635 1.487  -4.775 -0.832 H4  A1BLT 42 
A1BLT H5  H5  H 0 1 N N N N N N 22.281 -35.716 -2.704 3.121  -3.459 0.456  H5  A1BLT 43 
A1BLT H6  H6  H 0 1 N N N N N N 13.667 -31.840 -1.900 -5.359 -1.461 2.600  H6  A1BLT 44 
A1BLT H7  H7  H 0 1 N N N N N N 14.181 -35.654 -0.040 -4.444 -4.872 0.212  H7  A1BLT 45 
A1BLT H8  H8  H 0 1 N N N N N N 15.881 -27.695 -2.600 -4.119 3.348  3.333  H8  A1BLT 46 
A1BLT H9  H9  H 0 1 N N N N N N 16.959 -27.000 -1.590 -2.988 4.327  2.568  H9  A1BLT 47 
A1BLT H10 H10 H 0 1 N N N N N N 17.237 -35.916 -5.370 6.747  -1.574 0.106  H10 A1BLT 48 
A1BLT H11 H11 H 0 1 N N N N N N 17.862 -36.627 -6.896 6.934  -1.692 1.883  H11 A1BLT 49 
A1BLT H12 H12 H 0 1 N N N N N N 16.504 -33.948 -6.431 8.275  0.134  0.042  H12 A1BLT 50 
A1BLT H13 H13 H 0 1 N N N N N N 16.329 -35.088 -7.808 8.509  -0.023 1.806  H13 A1BLT 51 
A1BLT H14 H14 H 0 1 N N N N N N 20.098 -33.735 -7.464 5.035  1.861  1.202  H14 A1BLT 52 
A1BLT H15 H15 H 0 1 N N N N N N 19.030 -32.913 -6.277 5.668  1.195  -0.337 H15 A1BLT 53 
A1BLT H16 H16 H 0 1 N N N N N N 19.935 -35.757 -6.371 5.089  -0.294 2.285  H16 A1BLT 54 
A1BLT H17 H17 H 0 1 N N N N N N 20.750 -29.175 4.575  3.908  3.324  -1.602 H17 A1BLT 55 
A1BLT H18 H18 H 0 1 N N N N N N 21.123 -27.631 3.736  4.219  1.760  -0.812 H18 A1BLT 56 
A1BLT H19 H19 H 0 1 N N N N N N 19.472 -28.332 3.636  3.437  1.810  -2.411 H19 A1BLT 57 
A1BLT H20 H20 H 0 1 N N N N N N 22.917 -32.571 2.319  0.583  -5.237 -2.668 H20 A1BLT 58 
A1BLT H21 H21 H 0 1 N N N N N N 23.306 -34.100 1.460  -0.330 -5.753 -1.230 H21 A1BLT 59 
A1BLT H22 H22 H 0 1 N N N N N N 23.280 -32.545 0.560  -1.146 -5.633 -2.807 H22 A1BLT 60 
A1BLT H23 H23 H 0 1 N N N N N N 18.301 -34.062 1.192  -1.720 -1.732 -2.256 H23 A1BLT 61 
A1BLT H24 H24 H 0 1 N N N N N N 19.282 -32.557 1.151  -0.985 -0.137 -1.970 H24 A1BLT 62 
A1BLT H25 H25 H 0 1 N N N N N N 18.890 -36.449 -3.547 2.707  0.212  1.100  H25 A1BLT 63 
A1BLT H26 H26 H 0 1 N N N N N N 20.563 -36.356 -4.194 3.104  -1.229 2.067  H26 A1BLT 64 
A1BLT H27 H27 H 0 1 N N N N N N 20.372 -30.275 2.398  1.814  1.371  -0.548 H27 A1BLT 65 
A1BLT H28 H28 H 0 1 N N N N N N 22.023 -29.574 2.498  2.233  2.955  0.149  H28 A1BLT 66 
A1BLT H29 H29 H 0 1 N N N N N N 21.375 -27.687 1.132  1.517  4.058  -1.966 H29 A1BLT 67 
A1BLT H30 H30 H 0 1 N N N N N N 19.652 -28.192 1.167  1.062  2.470  -2.628 H30 A1BLT 68 
A1BLT H31 H31 H 0 1 N N N N N N 22.537 -30.555 0.595  -1.385 3.409  -2.811 H31 A1BLT 69 
A1BLT H32 H32 H 0 1 N N N N N N 23.025 -29.063 -0.278 -0.691 4.919  -2.175 H32 A1BLT 70 
A1BLT H33 H33 H 0 1 N N N N N N 22.253 -30.105 -2.403 -2.921 3.296  -0.867 H33 A1BLT 71 
A1BLT H34 H34 H 0 1 N N N N N N 21.901 -31.616 -1.497 -2.227 4.806  -0.231 H34 A1BLT 72 
A1BLT H35 H35 H 0 1 N N N N N N 20.735 -28.679 -0.971 -0.086 3.659  -0.064 H35 A1BLT 73 
A1BLT H36 H36 H 0 1 N N N N N N 19.784 -30.757 0.725  -0.417 1.074  -1.346 H36 A1BLT 74 
A1BLT H37 H37 H 0 1 N N N N N N 20.047 -33.985 -4.593 4.315  -0.480 -0.514 H37 A1BLT 75 
A1BLT H39 H39 H 0 1 N N N N N N 24.006 -31.614 -2.456 -4.189 5.207  -1.532 H39 A1BLT 76 
# 
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 
A1BLT O1  C18 SING N N 1  
A1BLT O1  C19 SING N N 2  
A1BLT C18 C17 SING N N 3  
A1BLT C19 C20 SING N N 4  
A1BLT C17 C20 SING N N 5  
A1BLT C20 N6  SING N N 6  
A1BLT N6  C24 SING N N 7  
A1BLT C24 C9  SING N N 8  
A1BLT C9  C4  DOUB Y N 9  
A1BLT C9  C7  SING Y N 10 
A1BLT N4  C16 SING N N 11 
A1BLT C4  C6  SING Y N 12 
A1BLT C16 N1  DOUB Y N 13 
A1BLT C16 N2  SING Y N 14 
A1BLT N1  C11 SING Y N 15 
A1BLT O2  C28 SING N N 16 
A1BLT C7  C10 DOUB Y N 17 
A1BLT C28 C27 SING N N 18 
A1BLT C3  C8  DOUB Y N 19 
A1BLT C3  C1  SING Y N 20 
A1BLT N2  C15 DOUB Y N 21 
A1BLT C11 C8  SING Y N 22 
A1BLT C11 C13 DOUB Y N 23 
A1BLT C8  C12 SING Y N 24 
A1BLT C1  C2  DOUB Y N 25 
A1BLT C6  C14 DOUB Y N 26 
A1BLT C15 C13 SING Y N 27 
A1BLT C15 N5  SING N N 28 
A1BLT C13 N3  SING Y N 29 
A1BLT C10 C14 SING Y N 30 
A1BLT C10 C23 SING N N 31 
A1BLT C12 N3  SING Y N 32 
A1BLT C12 C5  DOUB Y N 33 
A1BLT C2  C5  SING Y N 34 
A1BLT C27 C29 SING N N 35 
A1BLT N5  C29 SING N N 36 
A1BLT N3  C23 SING N N 37 
A1BLT C29 C26 SING N N 38 
A1BLT C14 O3  SING N N 39 
A1BLT O3  C22 SING N N 40 
A1BLT C26 C25 SING N N 41 
A1BLT C25 C21 SING N N 42 
A1BLT C7  H1  SING N N 43 
A1BLT C1  H2  SING N N 44 
A1BLT C5  H3  SING N N 45 
A1BLT C6  H4  SING N N 46 
A1BLT C4  H5  SING N N 47 
A1BLT C3  H6  SING N N 48 
A1BLT C2  H7  SING N N 49 
A1BLT N4  H8  SING N N 50 
A1BLT N4  H9  SING N N 51 
A1BLT C17 H10 SING N N 52 
A1BLT C17 H11 SING N N 53 
A1BLT C18 H12 SING N N 54 
A1BLT C18 H13 SING N N 55 
A1BLT C19 H14 SING N N 56 
A1BLT C19 H15 SING N N 57 
A1BLT C20 H16 SING N N 58 
A1BLT C21 H17 SING N N 59 
A1BLT C21 H18 SING N N 60 
A1BLT C21 H19 SING N N 61 
A1BLT C22 H20 SING N N 62 
A1BLT C22 H21 SING N N 63 
A1BLT C22 H22 SING N N 64 
A1BLT C23 H23 SING N N 65 
A1BLT C23 H24 SING N N 66 
A1BLT C24 H25 SING N N 67 
A1BLT C24 H26 SING N N 68 
A1BLT C25 H27 SING N N 69 
A1BLT C25 H28 SING N N 70 
A1BLT C26 H29 SING N N 71 
A1BLT C26 H30 SING N N 72 
A1BLT C27 H31 SING N N 73 
A1BLT C27 H32 SING N N 74 
A1BLT C28 H33 SING N N 75 
A1BLT C28 H34 SING N N 76 
A1BLT C29 H35 SING N N 77 
A1BLT N5  H36 SING N N 78 
A1BLT N6  H37 SING N N 79 
A1BLT O2  H39 SING N N 80 
# 
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 
A1BLT SMILES           ACDLabs              14.52   "CCCC(CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOC4)ccc3OC)c21"                                                                                                                                                                       
A1BLT InChI            InChI                1.06    "InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1" 
A1BLT InChIKey         InChI                1.06    IIFCCEWBZBDLAS-VXKWHMMOSA-N                                                                                                                                                                                                      
A1BLT SMILES_CANONICAL CACTVS               3.385   "CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@H]5CCOC5)ccc4OC)c12"                                                                                                                                                              
A1BLT SMILES           CACTVS               3.385   "CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5CCOC5)ccc4OC)c12"                                                                                                                                                                 
A1BLT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@H]5CCOC5)nc(n1)N"                                                                                                                                                              
A1BLT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5CCOC5)nc(n1)N"                                                                                                                                                                       
# 
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 
A1BLT "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(2-amino-5-{[2-methoxy-5-({[(3S)-oxolan-3-yl]amino}methyl)phenyl]methyl}-5H-pyrimido[5,4-b]indol-4-yl)amino]hexan-1-ol"    
A1BLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[[2-azanyl-5-[[2-methoxy-5-[[[(3~{S})-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLT "Create component" 2024-12-16 RCSB 
A1BLT "Initial release"  2025-03-05 RCSB 
# 
