data_AT7
# 
_chem_comp.id                                    AT7 
_chem_comp.name                                  "2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N8 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2011-06-10 
_chem_comp.pdbx_modified_date                    2012-04-06 
_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                        373.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AT7 
_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        3S8U 
_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.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 
AT7 P      P      P 0 1 N N N -12.713 64.966 -11.940 4.976  -1.011 0.055  P      AT7 1  
AT7 N1     N1     N 0 1 Y N N -15.742 58.237 -16.603 -5.599 -1.094 -0.463 N1     AT7 2  
AT7 C2     C2     C 0 1 Y N N -15.079 58.912 -17.616 -5.081 -0.023 -1.038 C2     AT7 3  
AT7 N3     N3     N 0 1 Y N N -14.348 60.033 -17.468 -3.792 0.239  -1.011 N3     AT7 4  
AT7 C4     C4     C 0 1 Y N N -14.268 60.497 -16.160 -2.947 -0.580 -0.393 C4     AT7 5  
AT7 C5     C5     C 0 1 Y N N -14.880 59.862 -15.109 -3.449 -1.733 0.235  C5     AT7 6  
AT7 C6     C6     C 0 1 Y N N -15.632 58.677 -15.354 -4.833 -1.969 0.179  C6     AT7 7  
AT7 N6     N6     N 0 1 N N N -16.278 58.030 -14.288 -5.385 -3.088 0.778  N6     AT7 8  
AT7 N7     N7     N 0 1 Y N N -14.581 60.634 -13.989 -2.393 -2.383 0.780  N7     AT7 9  
AT7 C8     C8     C 0 1 Y N N -13.800 61.621 -14.334 -1.301 -1.718 0.534  C8     AT7 10 
AT7 N9     N9     N 0 1 Y N N -13.586 61.540 -15.693 -1.590 -0.598 -0.187 N9     AT7 11 
AT7 "C1'"  "C1'"  C 0 1 N N R -12.765 62.450 -16.553 -0.629 0.403  -0.657 "C1'"  AT7 12 
AT7 "C2'"  "C2'"  C 0 1 N N R -13.528 63.550 -17.229 -0.541 1.586  0.341  "C2'"  AT7 13 
AT7 "C3'"  "C3'"  C 0 1 N N S -13.536 64.574 -16.232 0.872  2.148  0.054  "C3'"  AT7 14 
AT7 "N3'"  "N3'"  N 0 1 N N N -12.775 63.916 -18.436 -1.571 2.588  0.056  "N3'"  AT7 15 
AT7 "O3'"  "O3'"  O 0 1 N N N -13.784 65.901 -16.757 0.795  3.269  -0.829 "O3'"  AT7 16 
AT7 "C4'"  "C4'"  C 0 1 N N R -12.139 64.486 -15.738 1.613  0.979  -0.623 "C4'"  AT7 17 
AT7 "N4'"  "N4'"  N 1 1 N N N -13.216 64.581 -19.330 -1.700 3.471  0.739  "N4'"  AT7 18 
AT7 "O4'"  "O4'"  O 0 1 N N N -11.912 63.147 -15.634 0.709  -0.138 -0.657 "O4'"  AT7 19 
AT7 "C5'"  "C5'"  C 0 1 N N N -11.991 65.133 -14.432 2.860  0.615  0.186  "C5'"  AT7 20 
AT7 "N5'"  "N5'"  N 0 1 N N N -13.637 65.125 -20.244 -1.829 4.354  1.423  "N5'"  AT7 21 
AT7 "O5'"  "O5'"  O 0 1 N N N -12.856 64.590 -13.400 3.602  -0.390 -0.508 "O5'"  AT7 22 
AT7 H2     H2     H 0 1 N N N -15.156 58.502 -18.612 -5.741 0.662  -1.549 H2     AT7 23 
AT7 H61    H61    H 0 1 N N N -16.789 57.244 -14.635 -6.342 -3.240 0.733  H61    AT7 24 
AT7 H62    H62    H 0 1 N N N -15.597 57.718 -13.625 -4.815 -3.720 1.244  H62    AT7 25 
AT7 H8     H8     H 0 1 N N N -13.393 62.370 -13.671 -0.312 -2.011 0.853  H8     AT7 26 
AT7 "H1'"  "H1'"  H 0 1 N N N -12.295 61.829 -17.330 -0.902 0.759  -1.651 "H1'"  AT7 27 
AT7 "H2'"  "H2'"  H 0 1 N N N -14.551 63.316 -17.558 -0.618 1.233  1.370  "H2'"  AT7 28 
AT7 "H3'"  "H3'"  H 0 1 N N N -14.331 64.430 -15.486 1.367  2.429  0.983  "H3'"  AT7 29 
AT7 "HO3'" "HO3'" H 0 0 N N N -13.776 66.530 -16.045 1.652  3.661  -1.044 "HO3'" AT7 30 
AT7 "H4'"  "H4'"  H 0 1 N N N -11.429 64.994 -16.407 1.897  1.257  -1.638 "H4'"  AT7 31 
AT7 "H5'"  "H5'1" H 0 1 N N N -10.949 65.002 -14.105 3.481  1.501  0.315  "H5'"  AT7 32 
AT7 "H5''" "H5'2" H 0 0 N N N -12.234 66.199 -14.552 2.561  0.235  1.163  "H5''" AT7 33 
AT7 "HN5'" "HN5'" H 0 0 N N N -13.759 64.510 -21.023 -2.436 4.299  2.177  "HN5'" AT7 34 
AT7 OP1    O1P    O 0 1 N N N -12.630 63.698 -11.094 5.936  0.082  0.329  OP1    AT7 35 
AT7 OP2    O2P    O 0 1 N N N -11.434 65.795 -11.748 4.681  -1.820 1.415  OP2    AT7 36 
AT7 OP3    O3P    O 0 1 N Y N -14.076 65.894 -11.451 5.601  -2.012 -1.040 OP3    AT7 37 
AT7 HOP2   HOP2   H 0 0 N N N -10.854 65.348 -11.142 4.059  -2.553 1.310  HOP2   AT7 38 
AT7 HOP3   HOP3   H 0 0 N Y N -14.527 65.447 -10.744 6.433  -2.424 -0.767 HOP3   AT7 39 
# 
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 
AT7 P     "O5'"  SING N N 1  
AT7 N1    C2     DOUB Y N 2  
AT7 N1    C6     SING Y N 3  
AT7 C2    N3     SING Y N 4  
AT7 C2    H2     SING N N 5  
AT7 N3    C4     DOUB Y N 6  
AT7 C4    C5     SING Y N 7  
AT7 C4    N9     SING Y N 8  
AT7 C5    C6     DOUB Y N 9  
AT7 C5    N7     SING Y N 10 
AT7 C6    N6     SING N N 11 
AT7 N6    H61    SING N N 12 
AT7 N6    H62    SING N N 13 
AT7 N7    C8     DOUB Y N 14 
AT7 C8    N9     SING Y N 15 
AT7 C8    H8     SING N N 16 
AT7 N9    "C1'"  SING N N 17 
AT7 "C1'" "C2'"  SING N N 18 
AT7 "C1'" "O4'"  SING N N 19 
AT7 "C1'" "H1'"  SING N N 20 
AT7 "C2'" "C3'"  SING N N 21 
AT7 "C2'" "N3'"  SING N N 22 
AT7 "C2'" "H2'"  SING N N 23 
AT7 "C3'" "O3'"  SING N N 24 
AT7 "C3'" "C4'"  SING N N 25 
AT7 "C3'" "H3'"  SING N N 26 
AT7 "N3'" "N4'"  DOUB N N 27 
AT7 "O3'" "HO3'" SING N N 28 
AT7 "C4'" "O4'"  SING N N 29 
AT7 "C4'" "C5'"  SING N N 30 
AT7 "C4'" "H4'"  SING N N 31 
AT7 "N4'" "N5'"  DOUB N N 32 
AT7 "C5'" "O5'"  SING N N 33 
AT7 "C5'" "H5'"  SING N N 34 
AT7 "C5'" "H5''" SING N N 35 
AT7 "N5'" "HN5'" SING N N 36 
AT7 P     OP1    DOUB N N 37 
AT7 P     OP2    SING N N 38 
AT7 P     OP3    SING N N 39 
AT7 OP2   HOP2   SING N N 40 
AT7 OP3   HOP3   SING N N 41 
# 
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 
AT7 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N+]=[N@H])C3O"                                                                                                                
AT7 InChI            InChI                1.03  "InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1" 
AT7 InChIKey         InChI                1.03  YGVUMZRSEUFODO-QYYRPYCUSA-O                                                                                                                                           
AT7 SMILES_CANONICAL CACTVS               3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N"                                                                                                 
AT7 SMILES           CACTVS               3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+]=N"                                                                                                       
AT7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N=[N+]=N)N"                                                                                             
AT7 SMILES           "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)N=[N+]=N)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 
AT7 "SYSTEMATIC NAME" ACDLabs              12.01 
;2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yladenosine 5'-(dihydrogen phosphate)
;
AT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]imino-azanylidene-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AT7 "Create component" 2011-06-10 RCSB 
# 
