data_TND
# 
_chem_comp.id                                    TND 
_chem_comp.name                                  "N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-21 
_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                        560.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TND 
_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        1I33 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TND "C5'"  C5*  C 0 1 N N N 23.081 79.327 -1.223 -5.771 0.382  2.923  "C5'"  TND 1  
TND "C4'"  C4*  C 0 1 N N R 23.886 79.597 -2.511 -4.538 -0.480 2.648  "C4'"  TND 2  
TND "O4'"  O4*  O 0 1 N N N 23.153 80.381 -3.477 -4.181 -0.400 1.258  "O4'"  TND 3  
TND "C3'"  C3*  C 0 1 N N S 25.199 80.337 -2.269 -3.338 0.046  3.459  "C3'"  TND 4  
TND "O3'"  O3*  O 0 1 N N N 26.247 79.880 -3.124 -2.856 -0.957 4.355  "O3'"  TND 5  
TND "C2'"  C2*  C 0 1 N N R 24.777 81.789 -2.473 -2.270 0.373  2.388  "C2'"  TND 6  
TND "N2'"  N2*  N 0 1 N N N 25.855 82.759 -2.671 -0.937 -0.040 2.834  "N2'"  TND 7  
TND "C1'"  C1*  C 0 1 N N R 23.780 81.680 -3.638 -2.741 -0.483 1.185  "C1'"  TND 8  
TND N9A    N9A  N 0 1 Y N N 22.760 82.742 -3.706 -2.255 0.079  -0.076 N9A    TND 9  
TND C8A    C8A  C 0 1 Y N N 22.281 83.539 -2.691 -2.857 1.060  -0.807 C8A    TND 10 
TND N7A    N7A  N 0 1 Y N N 21.363 84.403 -3.066 -2.153 1.317  -1.871 N7A    TND 11 
TND C5A    C5A  C 0 1 Y N N 21.210 84.171 -4.426 -1.059 0.519  -1.891 C5A    TND 12 
TND C6A    C6A  C 0 1 Y N N 20.365 84.765 -5.451 0.027  0.353  -2.767 C6A    TND 13 
TND N6A    N6A  N 0 1 N N N 19.465 85.774 -5.246 0.132  1.117  -3.916 N6A    TND 14 
TND N1A    N1A  N 0 1 Y N N 20.480 84.270 -6.733 0.951  -0.552 -2.465 N1A    TND 15 
TND C2A    C2A  C 0 1 Y N N 21.363 83.267 -6.985 0.859  -1.285 -1.371 C2A    TND 16 
TND N3A    N3A  N 0 1 Y N N 22.193 82.647 -6.114 -0.139 -1.164 -0.522 N3A    TND 17 
TND C4A    C4A  C 0 1 Y N N 22.070 83.143 -4.846 -1.108 -0.280 -0.737 C4A    TND 18 
TND C1     C1   C 0 1 N N R 19.293 86.555 -4.001 1.272  0.930  -4.817 C1     TND 19 
TND C9     C9   C 0 1 Y N N 19.388 88.077 -4.217 0.932  -0.125 -5.836 C9     TND 20 
TND C8     C8   C 0 1 Y N N 19.915 88.668 -5.502 0.269  -1.262 -5.391 C8     TND 21 
TND C7     C7   C 0 1 Y N N 19.982 90.161 -5.652 -0.064 -2.269 -6.272 C7     TND 22 
TND C6     C6   C 0 1 Y N N 19.529 91.059 -4.533 0.266  -2.149 -7.609 C6     TND 23 
TND C2     C2   C 0 1 N N N 17.980 86.137 -3.264 1.592  2.256  -5.506 C2     TND 24 
TND C10    C10  C 0 1 Y N N 18.933 88.975 -3.099 1.259  -0.004 -7.167 C10    TND 25 
TND C5     C5   C 0 1 Y N N 19.002 90.474 -3.250 0.925  -1.021 -8.053 C5     TND 26 
TND C3     C3   C 0 1 N N N 17.498 87.094 -2.102 2.637  1.994  -6.597 C3     TND 27 
TND C4     C4   C 0 1 N N N 18.398 88.336 -1.806 1.972  1.201  -7.720 C4     TND 28 
TND C7B    C7B  C 0 1 N N N 26.249 83.663 -1.722 -0.126 0.845  3.446  C7B    TND 29 
TND O7B    O7B  O 0 1 N N N 25.706 83.706 -0.606 -0.501 1.987  3.628  O7B    TND 30 
TND C6B    C6B  C 0 1 Y N N 27.315 84.652 -2.064 1.218  0.427  3.897  C6B    TND 31 
TND C5B    C5B  C 0 1 Y N N 28.251 84.359 -3.113 1.651  -0.881 3.684  C5B    TND 32 
TND C4B    C4B  C 0 1 Y N N 29.292 85.301 -3.464 2.910  -1.270 4.112  C4B    TND 33 
TND O2M    O2M  O 0 1 N N N 30.195 84.993 -4.483 3.332  -2.546 3.910  O2M    TND 34 
TND C2M    C2M  C 0 1 N N N 30.103 83.750 -5.205 4.652  -2.635 4.448  C2M    TND 35 
TND C3B    C3B  C 0 1 Y N N 29.362 86.539 -2.737 3.743  -0.357 4.743  C3B    TND 36 
TND C1B    C1B  C 0 1 Y N N 27.406 85.898 -1.346 2.059  1.342  4.531  C1B    TND 37 
TND C2B    C2B  C 0 1 Y N N 28.423 86.853 -1.672 3.318  0.946  4.952  C2B    TND 38 
TND O1M    O1M  O 0 1 N N N 28.435 88.029 -0.931 4.138  1.836  5.569  O1M    TND 39 
TND C1M    C1M  C 0 1 N N N 29.337 89.101 -1.281 5.347  1.139  5.878  C1M    TND 40 
TND "O5'"  O5*  O 0 1 N N N 23.947 78.851 -0.182 -6.877 -0.113 2.167  "O5'"  TND 41 
TND "H5'1" 1H5* H 0 0 N N N 22.498 80.222 -0.901 -6.011 0.345  3.986  "H5'1" TND 42 
TND "H5'2" 2H5* H 0 0 N N N 22.228 78.631 -1.404 -5.565 1.413  2.633  "H5'2" TND 43 
TND "H4'"  H4*  H 0 1 N N N 24.089 78.572 -2.900 -4.742 -1.515 2.920  "H4'"  TND 44 
TND "H3'"  H3*  H 0 1 N N N 25.653 80.171 -1.264 -3.615 0.946  4.009  "H3'"  TND 45 
TND "HO3'" *HO3 H 0 0 N N N 27.064 80.340 -2.973 -3.561 -1.119 4.997  "HO3'" TND 46 
TND "H2'"  H2*  H 0 1 N N N 24.333 82.227 -1.548 -2.282 1.434  2.138  "H2'"  TND 47 
TND "HN2'" *HN2 H 0 0 N N N 26.376 82.809 -3.546 -0.639 -0.951 2.689  "HN2'" TND 48 
TND "H1'"  H1*  H 0 1 N N N 24.334 81.800 -4.597 -2.410 -1.515 1.297  "H1'"  TND 49 
TND H8A    H8A  H 0 1 N N N 22.612 83.488 -1.640 -3.781 1.552  -0.542 H8A    TND 50 
TND H6A    H6A  H 0 1 N N N 18.547 85.389 -5.471 -0.548 1.775  -4.125 H6A    TND 51 
TND H2A    H2A  H 0 1 N N N 21.412 82.911 -8.027 1.632  -2.010 -1.164 H2A    TND 52 
TND H1     H1   H 0 1 N N N 20.153 86.304 -3.338 2.138  0.608  -4.240 H1     TND 53 
TND H8     H8   H 0 1 N N N 20.248 88.013 -6.325 0.011  -1.358 -4.346 H8     TND 54 
TND H7     H7   H 0 1 N N N 20.365 90.600 -6.588 -0.582 -3.149 -5.919 H7     TND 55 
TND H6     H6   H 0 1 N N N 19.583 92.154 -4.654 0.009  -2.935 -8.304 H6     TND 56 
TND H21    1H2  H 0 1 N N N 17.158 86.000 -4.005 0.686  2.664  -5.955 H21    TND 57 
TND H22    2H2  H 0 1 N N N 18.079 85.095 -2.878 1.991  2.961  -4.777 H22    TND 58 
TND H5     H5   H 0 1 N N N 18.670 91.134 -2.431 1.182  -0.927 -9.097 H5     TND 59 
TND H31    1H3  H 0 1 N N N 16.452 87.426 -2.298 3.007  2.942  -6.986 H31    TND 60 
TND H32    2H3  H 0 1 N N N 17.351 86.504 -1.166 3.465  1.419  -6.182 H32    TND 61 
TND H41    1H4  H 0 1 N N N 19.227 88.078 -1.106 1.253  1.839  -8.234 H41    TND 62 
TND H42    2H4  H 0 1 N N N 17.863 89.083 -1.174 2.733  0.874  -8.429 H42    TND 63 
TND H5B    H5B  H 0 1 N N N 28.169 83.401 -3.654 1.003  -1.593 3.194  H5B    TND 64 
TND H2M1   1H2M H 0 0 N N N 30.824 83.504 -6.018 5.034  -3.646 4.307  H2M1   TND 65 
TND H2M2   2H2M H 0 0 N N N 30.119 82.917 -4.463 5.302  -1.927 3.934  H2M2   TND 66 
TND H2M3   3H2M H 0 0 N N N 29.071 83.665 -5.619 4.628  -2.400 5.512  H2M3   TND 67 
TND H3B    H3B  H 0 1 N N N 30.151 87.262 -3.001 4.725  -0.662 5.072  H3B    TND 68 
TND H1B    H1B  H 0 1 N N N 26.689 86.123 -0.538 1.728  2.357  4.694  H1B    TND 69 
TND H1M1   1H1M H 0 0 N N N 29.346 90.044 -0.686 6.039  1.817  6.377  H1M1   TND 70 
TND H1M2   2H1M H 0 0 N N N 30.374 88.692 -1.307 5.124  0.298  6.534  H1M2   TND 71 
TND H1M3   3H1M H 0 0 N N N 29.171 89.362 -2.352 5.799  0.771  4.957  H1M3   TND 72 
TND "HO5'" *HO5 H 0 0 N N N 23.451 78.684 0.611  -7.632 0.457  2.369  "HO5'" TND 73 
# 
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 
TND "C5'" "C4'"  SING N N 1  
TND "C5'" "O5'"  SING N N 2  
TND "C5'" "H5'1" SING N N 3  
TND "C5'" "H5'2" SING N N 4  
TND "C4'" "O4'"  SING N N 5  
TND "C4'" "C3'"  SING N N 6  
TND "C4'" "H4'"  SING N N 7  
TND "O4'" "C1'"  SING N N 8  
TND "C3'" "O3'"  SING N N 9  
TND "C3'" "C2'"  SING N N 10 
TND "C3'" "H3'"  SING N N 11 
TND "O3'" "HO3'" SING N N 12 
TND "C2'" "N2'"  SING N N 13 
TND "C2'" "C1'"  SING N N 14 
TND "C2'" "H2'"  SING N N 15 
TND "N2'" C7B    SING N N 16 
TND "N2'" "HN2'" SING N N 17 
TND "C1'" N9A    SING N N 18 
TND "C1'" "H1'"  SING N N 19 
TND N9A   C8A    SING Y N 20 
TND N9A   C4A    SING Y N 21 
TND C8A   N7A    DOUB Y N 22 
TND C8A   H8A    SING N N 23 
TND N7A   C5A    SING Y N 24 
TND C5A   C6A    DOUB Y N 25 
TND C5A   C4A    SING Y N 26 
TND C6A   N6A    SING N N 27 
TND C6A   N1A    SING Y N 28 
TND N6A   C1     SING N N 29 
TND N6A   H6A    SING N N 30 
TND N1A   C2A    DOUB Y N 31 
TND C2A   N3A    SING Y N 32 
TND C2A   H2A    SING N N 33 
TND N3A   C4A    DOUB Y N 34 
TND C1    C9     SING N N 35 
TND C1    C2     SING N N 36 
TND C1    H1     SING N N 37 
TND C9    C8     SING Y N 38 
TND C9    C10    DOUB Y N 39 
TND C8    C7     DOUB Y N 40 
TND C8    H8     SING N N 41 
TND C7    C6     SING Y N 42 
TND C7    H7     SING N N 43 
TND C6    C5     DOUB Y N 44 
TND C6    H6     SING N N 45 
TND C2    C3     SING N N 46 
TND C2    H21    SING N N 47 
TND C2    H22    SING N N 48 
TND C10   C5     SING Y N 49 
TND C10   C4     SING N N 50 
TND C5    H5     SING N N 51 
TND C3    C4     SING N N 52 
TND C3    H31    SING N N 53 
TND C3    H32    SING N N 54 
TND C4    H41    SING N N 55 
TND C4    H42    SING N N 56 
TND C7B   O7B    DOUB N N 57 
TND C7B   C6B    SING N N 58 
TND C6B   C5B    DOUB Y N 59 
TND C6B   C1B    SING Y N 60 
TND C5B   C4B    SING Y N 61 
TND C5B   H5B    SING N N 62 
TND C4B   O2M    SING N N 63 
TND C4B   C3B    DOUB Y N 64 
TND O2M   C2M    SING N N 65 
TND C2M   H2M1   SING N N 66 
TND C2M   H2M2   SING N N 67 
TND C2M   H2M3   SING N N 68 
TND C3B   C2B    SING Y N 69 
TND C3B   H3B    SING N N 70 
TND C1B   C2B    DOUB Y N 71 
TND C1B   H1B    SING N N 72 
TND C2B   O1M    SING N N 73 
TND O1M   C1M    SING N N 74 
TND C1M   H1M1   SING N N 75 
TND C1M   H1M2   SING N N 76 
TND C1M   H1M3   SING N N 77 
TND "O5'" "HO5'" SING N N 78 
# 
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 
TND SMILES           ACDLabs              10.04 O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO 
TND InChI            InChI                1.02b 
;InChI=1/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1/f/h33-34H
;
TND InChIKey         InChI                1.02b FDZQGEIYGFPMOB-MKNSNGENDT 
TND SMILES_CANONICAL CACTVS               3.341 COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34 
TND SMILES           CACTVS               3.341 COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56)ncnc34 
TND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5cccc6)CO)O 
TND SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)CO)O 
# 
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 
TND "SYSTEMATIC NAME" ACDLabs              10.04 "2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]adenosine"                                         
TND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxy-benzamide 
# 
