data_7MO
# 
_chem_comp.id                                    7MO 
_chem_comp.name                                  "5'-O-[(R)-amino(3-aminopropoxy)phosphoryl]adenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N7 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               7MD 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        403.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7MO 
_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        8FSQ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
7MO N43 N1  N 0 1 N N N N N N 74.042 16.770 43.550 3.483  -0.521 2.266  N43 7MO 1  
7MO P44 P1  P 0 1 N N R N N N 73.209 15.314 42.938 3.701  0.356  0.846  P44 7MO 2  
7MO O69 O1  O 0 1 N N N N N N 71.784 15.460 43.316 4.350  1.649  1.160  O69 7MO 3  
7MO O45 O2  O 0 1 N N N N N N 73.347 15.249 41.322 4.633  -0.481 -0.164 O45 7MO 4  
7MO C46 C1  C 0 1 N N N N N N 72.058 15.312 40.702 6.026  -0.702 0.064  C46 7MO 5  
7MO C47 C2  C 0 1 N N N N N N 71.334 14.014 41.072 6.606  -1.531 -1.084 C47 7MO 6  
7MO C48 C3  C 0 1 N N N N N N 69.830 13.927 40.514 8.098  -1.767 -0.839 C48 7MO 7  
7MO N49 N2  N 0 1 N N N N N N 69.517 12.566 40.173 8.655  -2.563 -1.941 N49 7MO 8  
7MO O50 O3  O 0 1 N N N N N N 73.998 14.112 43.910 2.271  0.627  0.158  O50 7MO 9  
7MO C51 C4  C 0 1 N N N N N N 75.115 14.446 44.967 1.340  1.593  0.650  C51 7MO 10 
7MO C52 C5  C 0 1 N N R N N N 74.998 14.217 46.612 0.091  1.594  -0.232 C52 7MO 11 
7MO C53 C6  C 0 1 N N S N N N 75.628 13.174 47.042 -0.877 2.716  0.206  C53 7MO 12 
7MO O54 O4  O 0 1 N N N N N N 77.037 13.589 47.098 -0.725 3.863  -0.633 O54 7MO 13 
7MO C55 C7  C 0 1 N N R N N N 75.053 12.902 48.509 -2.279 2.095  0.024  C55 7MO 14 
7MO O56 O5  O 0 1 N N N N N N 75.561 13.779 49.503 -3.037 2.839  -0.932 O56 7MO 15 
7MO C57 C8  C 0 1 N N R N N N 73.577 13.059 48.080 -1.994 0.670  -0.502 C57 7MO 16 
7MO O68 O6  O 0 1 N N N N N N 73.505 14.183 47.411 -0.656 0.371  -0.049 O68 7MO 17 
7MO N58 N3  N 0 1 Y N N N N N 72.593 12.085 47.371 -2.951 -0.283 0.064  N58 7MO 18 
7MO C67 C9  C 0 1 Y N N N N N 72.321 11.317 46.287 -2.764 -1.052 1.174  C67 7MO 19 
7MO N66 N4  N 0 1 Y N N N N N 71.108 10.613 46.500 -3.819 -1.784 1.391  N66 7MO 20 
7MO C65 C10 C 0 1 Y N N N N N 70.603 10.908 47.741 -4.746 -1.532 0.436  C65 7MO 21 
7MO C59 C11 C 0 1 Y N N N N N 71.521 11.828 48.276 -4.203 -0.563 -0.424 C59 7MO 22 
7MO C63 C12 C 0 1 Y N N N N N 69.407 10.599 48.587 -6.040 -2.010 0.165  C63 7MO 23 
7MO N64 N5  N 0 1 N N N N N N 68.362 9.639  48.090 -6.629 -2.960 0.979  N64 7MO 24 
7MO N62 N6  N 0 1 Y N N N N N 69.303 11.162 49.821 -6.684 -1.527 -0.892 N62 7MO 25 
7MO C61 C13 C 0 1 Y N N N N N 70.235 12.043 50.291 -6.130 -0.619 -1.675 C61 7MO 26 
7MO N60 N7  N 0 1 Y N N N N N 71.311 12.339 49.529 -4.926 -0.135 -1.454 N60 7MO 27 
7MO H1  H1  H 0 1 N N N N N N 73.957 16.810 44.546 3.041  -1.408 2.078  H1  7MO 28 
7MO H2  H2  H 0 1 N N N N N N 75.009 16.730 43.300 4.359  -0.649 2.750  H2  7MO 29 
7MO H3  H3  H 0 1 N N N N N N 72.165 15.390 39.610 6.542  0.257  0.116  H3  7MO 30 
7MO H4  H4  H 0 1 N N N N N N 71.497 16.180 41.078 6.160  -1.238 1.003  H4  7MO 31 
7MO H5  H5  H 0 1 N N N N N N 71.302 13.936 42.169 6.090  -2.490 -1.136 H5  7MO 32 
7MO H6  H6  H 0 1 N N N N N N 71.906 13.169 40.661 6.472  -0.994 -2.023 H6  7MO 33 
7MO H7  H7  H 0 1 N N N N N N 69.735 14.559 39.619 8.614  -0.809 -0.787 H7  7MO 34 
7MO H8  H8  H 0 1 N N N N N N 69.132 14.280 41.288 8.232  -2.304 0.100  H8  7MO 35 
7MO H9  H9  H 0 1 N N N N N N 68.580 12.516 39.826 8.486  -2.117 -2.831 H9  7MO 36 
7MO H10 H10 H 0 1 N N N N N N 70.151 12.245 39.469 9.640  -2.733 -1.803 H10 7MO 37 
7MO H12 H12 H 0 1 N N N N N N 75.993 13.861 44.655 1.062  1.340  1.674  H12 7MO 38 
7MO H13 H13 H 0 1 N N N N N N 75.324 15.518 44.838 1.799  2.582  0.632  H13 7MO 39 
7MO H14 H14 H 0 1 N N N N N N 75.493 15.104 47.034 0.367  1.718  -1.279 H14 7MO 40 
7MO H15 H15 H 0 1 N N N N N N 75.499 12.274 46.422 -0.706 2.982  1.249  H15 7MO 41 
7MO H16 H16 H 0 1 N N N N N N 77.569 12.866 47.409 -1.309 4.599  -0.402 H16 7MO 42 
7MO H17 H17 H 0 1 N N N N N N 75.245 11.851 48.772 -2.805 2.053  0.978  H17 7MO 43 
7MO H18 H18 H 0 1 N N N N N N 75.178 13.560 50.344 -3.194 3.759  -0.679 H18 7MO 44 
7MO H19 H19 H 0 1 N N N N N N 73.068 13.262 49.034 -2.039 0.652  -1.590 H19 7MO 45 
7MO H20 H20 H 0 1 N N N N N N 72.933 11.251 45.399 -1.873 -1.054 1.783  H20 7MO 46 
7MO H21 H21 H 0 1 N N N N N N 67.657 9.522  48.789 -6.149 -3.305 1.748  H21 7MO 47 
7MO H22 H22 H 0 1 N N N N N N 67.947 10.001 47.255 -7.523 -3.282 0.782  H22 7MO 48 
7MO H23 H23 H 0 1 N N N N N N 70.113 12.499 51.263 -6.689 -0.254 -2.524 H23 7MO 49 
# 
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 
7MO N49 C48 SING N N 1  
7MO C48 C47 SING N N 2  
7MO C46 C47 SING N N 3  
7MO C46 O45 SING N N 4  
7MO O45 P44 SING N N 5  
7MO P44 O69 DOUB N N 6  
7MO P44 N43 SING N N 7  
7MO P44 O50 SING N N 8  
7MO O50 C51 SING N N 9  
7MO C51 C52 SING N N 10 
7MO C67 N66 DOUB Y N 11 
7MO C67 N58 SING Y N 12 
7MO N66 C65 SING Y N 13 
7MO C52 C53 SING N N 14 
7MO C52 O68 SING N N 15 
7MO C53 O54 SING N N 16 
7MO C53 C55 SING N N 17 
7MO N58 C57 SING N N 18 
7MO N58 C59 SING Y N 19 
7MO O68 C57 SING N N 20 
7MO C65 C59 DOUB Y N 21 
7MO C65 C63 SING Y N 22 
7MO C57 C55 SING N N 23 
7MO N64 C63 SING N N 24 
7MO C59 N60 SING Y N 25 
7MO C55 O56 SING N N 26 
7MO C63 N62 DOUB Y N 27 
7MO N60 C61 DOUB Y N 28 
7MO N62 C61 SING Y N 29 
7MO N43 H1  SING N N 30 
7MO N43 H2  SING N N 31 
7MO C46 H3  SING N N 32 
7MO C46 H4  SING N N 33 
7MO C47 H5  SING N N 34 
7MO C47 H6  SING N N 35 
7MO C48 H7  SING N N 36 
7MO C48 H8  SING N N 37 
7MO N49 H9  SING N N 38 
7MO N49 H10 SING N N 39 
7MO C51 H12 SING N N 40 
7MO C51 H13 SING N N 41 
7MO C52 H14 SING N N 42 
7MO C53 H15 SING N N 43 
7MO O54 H16 SING N N 44 
7MO C55 H17 SING N N 45 
7MO O56 H18 SING N N 46 
7MO C57 H19 SING N N 47 
7MO C67 H20 SING N N 48 
7MO N64 H21 SING N N 49 
7MO N64 H22 SING N N 50 
7MO C61 H23 SING N N 51 
# 
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 
7MO SMILES           ACDLabs              12.01 "NP(=O)(OCCCN)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O"                                                                                                                                       
7MO InChI            InChI                1.06  "InChI=1S/C13H22N7O6P/c14-2-1-3-24-27(16,23)25-4-7-9(21)10(22)13(26-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,21-22H,1-4,14H2,(H2,16,23)(H2,15,17,18)/t7-,9-,10-,13-,27-/m1/s1" 
7MO InChIKey         InChI                1.06  MBMBAANIBYMPLC-LGVJOIAUSA-N                                                                                                                                                          
7MO SMILES_CANONICAL CACTVS               3.385 "NCCCO[P@@](N)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"                                                                                                                  
7MO SMILES           CACTVS               3.385 "NCCCO[P](N)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23"                                                                                                                         
7MO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(N)OCCCN)O)O)N"                                                                                                           
7MO SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N)OCCCN)O)O)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 
7MO "SYSTEMATIC NAME" ACDLabs              12.01 "5'-O-[(R)-amino(3-aminopropoxy)phosphoryl]adenosine"                                                              
7MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[azanyl(3-azanylpropoxy)phosphoryl]oxymethyl]oxolane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7MO "Create component" 2023-02-15 RCSB 
7MO "Initial release"  2024-02-07 RCSB 
# 
