data_AAT
# 
_chem_comp.id                                    AAT 
_chem_comp.name                                  S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H29 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-08-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        423.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AAT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JQ3 
_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 
AAT N      N    N 0 1 N N N 53.830 42.797 24.753 -3.444 -1.789 5.221  N      AAT 1  
AAT CA     CA   C 0 1 N N N 52.565 42.229 24.772 -2.059 -1.656 4.750  CA     AAT 2  
AAT CB     CB   C 0 1 N N N 52.432 41.337 25.918 -2.032 -0.818 3.498  CB     AAT 3  
AAT CG     CG   C 0 1 N N N 52.629 42.050 27.178 -1.303 0.281  3.455  CG     AAT 4  
AAT SD     SD   S 0 1 N N N 53.910 41.216 28.136 -1.136 1.170  1.942  SD     AAT 5  
AAT "C5'"  C5*  C 0 1 N N N 54.073 42.156 29.658 -2.148 0.130  0.853  "C5'"  AAT 6  
AAT "C4'"  C4*  C 0 1 N N S 55.331 41.866 30.441 -2.153 0.722  -0.557 "C4'"  AAT 7  
AAT "O4'"  O4*  O 0 1 N N N 55.433 42.748 31.458 -0.815 0.741  -1.083 "O4'"  AAT 8  
AAT "C3'"  C3*  C 0 1 N N S 55.345 40.534 31.052 -3.004 -0.158 -1.492 "C3'"  AAT 9  
AAT "O3'"  O3*  O 0 1 N N N 56.422 39.858 30.473 -4.092 0.587  -2.040 "O3'"  AAT 10 
AAT "C2'"  C2*  C 0 1 N N R 55.613 40.764 32.603 -2.017 -0.582 -2.611 "C2'"  AAT 11 
AAT "O2'"  O2*  O 0 1 N N N 56.444 39.872 33.303 -2.651 -0.541 -3.891 "O2'"  AAT 12 
AAT "C1'"  C1*  C 0 1 N N R 56.072 42.199 32.581 -0.918 0.505  -2.504 "C1'"  AAT 13 
AAT N9     N9   N 0 1 Y N N 55.633 42.990 33.679 0.353  0.012  -3.038 N9     AAT 14 
AAT C8     C8   C 0 1 Y N N 54.772 42.743 34.712 1.290  -0.706 -2.357 C8     AAT 15 
AAT N7     N7   N 0 1 Y N N 55.035 43.354 35.891 2.296  -0.977 -3.137 N7     AAT 16 
AAT C5     C5   C 0 1 Y N N 56.139 44.021 35.656 2.069  -0.451 -4.365 C5     AAT 17 
AAT C6     C6   C 0 1 Y N N 56.929 44.914 36.550 2.782  -0.425 -5.575 C6     AAT 18 
AAT N6     N6   N 0 1 N N N 56.581 45.183 37.867 4.016  -1.041 -5.684 N6     AAT 19 
AAT N1     N1   N 0 1 Y N N 58.098 45.530 36.084 2.242  0.202  -6.614 N1     AAT 20 
AAT C2     C2   C 0 1 Y N N 58.434 45.249 34.754 1.064  0.792  -6.521 C2     AAT 21 
AAT N3     N3   N 0 1 Y N N 57.752 44.437 33.832 0.361  0.793  -5.407 N3     AAT 22 
AAT C4     C4   C 0 1 Y N N 56.574 43.827 34.307 0.818  0.185  -4.317 C4     AAT 23 
AAT C11    C11  C 0 1 N N N 51.346 42.048 27.958 -0.613 0.777  4.699  C11    AAT 24 
AAT C12    C12  C 0 1 N N N 50.138 42.950 27.802 0.772  0.137  4.804  C12    AAT 25 
AAT C13    C13  C 0 1 N N N 48.913 42.417 28.508 1.472  0.640  6.068  C13    AAT 26 
AAT C14    C14  C 0 1 N N N 47.807 41.772 27.711 2.858  0.000  6.173  C14    AAT 27 
AAT C15    C15  C 0 1 N N N 46.553 41.207 28.312 3.558  0.503  7.436  C15    AAT 28 
AAT N16    N16  N 0 1 N N N 45.430 40.581 27.727 4.888  -0.111 7.537  N16    AAT 29 
AAT HN1    HN1  H 0 1 N N N 54.566 42.091 24.774 -3.414 -2.354 6.056  HN1    AAT 30 
AAT HN2    HN2  H 0 1 N N N 53.923 43.421 23.951 -3.743 -0.868 5.504  HN2    AAT 31 
AAT HCA1   1HCA H 0 0 N N N 52.325 41.714 23.813 -1.652 -2.644 4.535  HCA1   AAT 32 
AAT HCA2   2HCA H 0 0 N N N 51.761 43.001 24.749 -1.457 -1.175 5.522  HCA2   AAT 33 
AAT HCB    HCB  H 0 1 N N N 52.210 40.259 25.841 -2.609 -1.118 2.635  HCB    AAT 34 
AAT "H5'1" 1H5* H 0 0 N N N 53.174 42.013 30.301 -1.732 -0.876 0.823  "H5'1" AAT 35 
AAT "H5'2" 2H5* H 0 0 N N N 53.988 43.248 29.451 -3.169 0.090  1.234  "H5'2" AAT 36 
AAT "H4'C" CH4* H 0 0 N N N 56.170 41.937 29.710 -2.556 1.734  -0.533 "H4'C" AAT 37 
AAT "H3'C" CH3* H 0 0 N N N 54.402 39.957 30.906 -3.374 -1.034 -0.958 "H3'C" AAT 38 
AAT "H3'O" OH3* H 0 0 N N N 56.431 38.995 30.869 -4.548 0.002  -2.660 "H3'O" AAT 39 
AAT "H2'C" CH2* H 0 0 N N N 54.707 40.548 33.216 -1.605 -1.572 -2.415 "H2'C" AAT 40 
AAT "H2'O" OH2* H 0 0 N N N 56.604 40.009 34.229 -3.321 -1.239 -3.893 "H2'O" AAT 41 
AAT "H1'C" CH1* H 0 0 N N N 57.187 42.205 32.595 -1.225 1.413  -3.022 "H1'C" AAT 42 
AAT HC8    HC8  H 0 1 N N N 53.900 42.077 34.599 1.209  -1.006 -1.323 HC8    AAT 43 
AAT HN61   1HN6 H 0 0 N N N 56.486 44.286 38.344 4.499  -1.016 -6.525 HN61   AAT 44 
AAT HN62   2HN6 H 0 0 N N N 57.122 45.794 38.479 4.400  -1.497 -4.918 HN62   AAT 45 
AAT HC2    HC2  H 0 1 N N N 59.356 45.730 34.385 0.662  1.292  -7.389 HC2    AAT 46 
AAT H111   1H11 H 0 0 N N N 51.648 42.138 29.027 -1.204 0.509  5.574  H111   AAT 47 
AAT H112   2H11 H 0 0 N N N 50.952 41.008 27.880 -0.509 1.861  4.650  H112   AAT 48 
AAT H121   1H12 H 0 0 N N N 49.924 43.148 26.726 1.364  0.406  3.929  H121   AAT 49 
AAT H122   2H12 H 0 0 N N N 50.370 43.989 28.135 0.668  -0.946 4.854  H122   AAT 50 
AAT H131   1H13 H 0 0 N N N 48.474 43.238 29.122 0.880  0.371  6.943  H131   AAT 51 
AAT H132   2H13 H 0 0 N N N 49.243 41.702 29.297 1.576  1.724  6.018  H132   AAT 52 
AAT H141   1H14 H 0 0 N N N 48.273 40.960 27.105 3.449  0.268  5.298  H141   AAT 53 
AAT H142   2H14 H 0 0 N N N 47.493 42.508 26.934 2.754  -1.083 6.222  H142   AAT 54 
AAT H151   1H15 H 0 0 N N N 46.126 42.047 28.908 2.966  0.234  8.311  H151   AAT 55 
AAT H152   2H15 H 0 0 N N N 46.913 40.479 29.076 3.662  1.587  7.387  H152   AAT 56 
AAT H161   1H16 H 0 0 N N N 45.821 39.813 27.182 5.311  0.247  8.380  H161   AAT 57 
AAT H162   2H16 H 0 0 N N N 44.578 40.197 28.135 4.741  -1.098 7.684  H162   AAT 58 
# 
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 
AAT N     CA     SING N N 1  
AAT N     HN1    SING N N 2  
AAT N     HN2    SING N N 3  
AAT CA    CB     SING N N 4  
AAT CA    HCA1   SING N N 5  
AAT CA    HCA2   SING N N 6  
AAT CB    CG     DOUB N E 7  
AAT CB    HCB    SING N N 8  
AAT CG    SD     SING N N 9  
AAT CG    C11    SING N N 10 
AAT SD    "C5'"  SING N N 11 
AAT "C5'" "C4'"  SING N N 12 
AAT "C5'" "H5'1" SING N N 13 
AAT "C5'" "H5'2" SING N N 14 
AAT "C4'" "O4'"  SING N N 15 
AAT "C4'" "C3'"  SING N N 16 
AAT "C4'" "H4'C" SING N N 17 
AAT "O4'" "C1'"  SING N N 18 
AAT "C3'" "O3'"  SING N N 19 
AAT "C3'" "C2'"  SING N N 20 
AAT "C3'" "H3'C" SING N N 21 
AAT "O3'" "H3'O" SING N N 22 
AAT "C2'" "O2'"  SING N N 23 
AAT "C2'" "C1'"  SING N N 24 
AAT "C2'" "H2'C" SING N N 25 
AAT "O2'" "H2'O" SING N N 26 
AAT "C1'" N9     SING N N 27 
AAT "C1'" "H1'C" SING N N 28 
AAT N9    C8     SING Y N 29 
AAT N9    C4     SING Y N 30 
AAT C8    N7     DOUB Y N 31 
AAT C8    HC8    SING N N 32 
AAT N7    C5     SING Y N 33 
AAT C5    C6     DOUB Y N 34 
AAT C5    C4     SING Y N 35 
AAT C6    N6     SING N N 36 
AAT C6    N1     SING Y N 37 
AAT N6    HN61   SING N N 38 
AAT N6    HN62   SING N N 39 
AAT N1    C2     DOUB Y N 40 
AAT C2    N3     SING Y N 41 
AAT C2    HC2    SING N N 42 
AAT N3    C4     DOUB Y N 43 
AAT C11   C12    SING N N 44 
AAT C11   H111   SING N N 45 
AAT C11   H112   SING N N 46 
AAT C12   C13    SING N N 47 
AAT C12   H121   SING N N 48 
AAT C12   H122   SING N N 49 
AAT C13   C14    SING N N 50 
AAT C13   H131   SING N N 51 
AAT C13   H132   SING N N 52 
AAT C14   C15    SING N N 53 
AAT C14   H141   SING N N 54 
AAT C14   H142   SING N N 55 
AAT C15   N16    SING N N 56 
AAT C15   H151   SING N N 57 
AAT C15   H152   SING N N 58 
AAT N16   H161   SING N N 59 
AAT N16   H162   SING N N 60 
# 
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 
AAT SMILES           ACDLabs              10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N                                                                                                                                                    
AAT InChI            InChI                1.02b InChI=1/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1/f/h21H2 
AAT InChIKey         InChI                1.02b SUUGLGYBZXSJAA-BRNBPCBCDX                                                                                                                                                                           
AAT SMILES_CANONICAL CACTVS               3.341 NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN                                                                                                                                     
AAT SMILES           CACTVS               3.341 NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN                                                                                                                                            
AAT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N                                                                                                                                
AAT SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)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 
AAT "SYSTEMATIC NAME" ACDLabs              10.04 "5'-S-[(1E)-6-amino-1-(2-aminoethylidene)hexyl]-5'-thioadenosine"                              
AAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooct-2-en-3-ylsulfanylmethyl)oxolane-3,4-diol 
# 
