data_0Y1
# 
_chem_comp.id                                    0Y1 
_chem_comp.name                                  "5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-07 
_chem_comp.pdbx_modified_date                    2014-02-21 
_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                        510.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0Y1 
_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        4GON 
_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 
0Y1 CBC CBC C 0 1 Y N N 64.336 8.460  65.167 -5.686 1.166  0.696  CBC 0Y1 1  
0Y1 CBG CBG C 0 1 Y N N 63.858 8.247  66.468 -6.373 0.155  0.023  CBG 0Y1 2  
0Y1 CBH CBH C 0 1 Y N N 62.961 9.149  67.020 -7.693 0.324  -0.290 CBH 0Y1 3  
0Y1 CBI CBI C 0 1 Y N N 62.544 10.257 66.294 -8.355 1.494  0.056  CBI 0Y1 4  
0Y1 CBJ CBJ C 0 1 Y N N 63.007 10.461 65.026 -7.696 2.505  0.720  CBJ 0Y1 5  
0Y1 CBD CBD C 0 1 Y N N 63.903 9.552  64.482 -6.353 2.354  1.049  CBD 0Y1 6  
0Y1 NBE NBE N 0 1 Y N N 64.506 9.566  63.214 -5.438 3.157  1.693  NBE 0Y1 7  
0Y1 CBF CBF C 0 1 Y N N 65.343 8.427  63.198 -4.227 2.523  1.759  CBF 0Y1 8  
0Y1 CBB CBB C 0 1 Y N N 65.198 7.795  64.394 -4.311 1.315  1.180  CBB 0Y1 9  
0Y1 CBA CBA C 0 1 N N N 65.937 6.526  64.772 -3.199 0.307  1.044  CBA 0Y1 10 
0Y1 CAZ CAZ C 0 1 N N N 66.788 5.686  63.834 -2.530 0.466  -0.322 CAZ 0Y1 11 
0Y1 NAR NAR N 0 1 N N N 66.420 4.243  63.704 -1.446 -0.516 -0.454 NAR 0Y1 12 
0Y1 CAS CAS C 0 1 N N N 66.987 3.637  62.448 -1.977 -1.886 -0.482 CAS 0Y1 13 
0Y1 CB  CB  C 0 1 N N N 68.419 3.118  62.446 -0.844 -2.878 -0.215 CB  0Y1 14 
0Y1 CA  CA  C 0 1 N N S 69.434 3.636  61.472 -1.380 -4.307 -0.329 CA  0Y1 15 
0Y1 C   C   C 0 1 N N N 70.615 4.256  62.173 -0.238 -5.283 -0.205 C   0Y1 16 
0Y1 OXT OXT O 0 1 N N N 70.794 5.519  62.138 -0.024 -5.830 0.851  OXT 0Y1 17 
0Y1 O   O   O 0 1 N N N 71.434 3.542  62.836 0.540  -5.544 -1.267 O   0Y1 18 
0Y1 N   N   N 0 1 N N N 69.907 2.566  60.607 -2.353 -4.552 0.743  N   0Y1 19 
0Y1 CAF CAF C 0 1 N N N 66.557 3.446  64.950 -0.630 -0.244 -1.644 CAF 0Y1 20 
0Y1 CAA CAA C 0 1 N N R 65.333 3.141  65.705 0.293  0.945  -1.369 CAA 0Y1 21 
0Y1 OAE OAE O 0 1 N N N 65.430 1.861  66.392 1.196  0.625  -0.298 OAE 0Y1 22 
0Y1 CAB CAB C 0 1 N N S 64.988 4.117  66.777 1.148  1.245  -2.615 CAB 0Y1 23 
0Y1 OAH OAH O 0 1 N N N 63.626 4.390  66.746 0.901  2.572  -3.085 OAH 0Y1 24 
0Y1 CAC CAC C 0 1 N N R 65.299 3.435  68.046 2.607  1.110  -2.115 CAC 0Y1 25 
0Y1 OAI OAI O 0 1 N N N 64.594 3.956  69.126 3.432  2.139  -2.666 OAI 0Y1 26 
0Y1 CAD CAD C 0 1 N N R 64.927 2.024  67.707 2.444  1.291  -0.585 CAD 0Y1 27 
0Y1 N9  N9  N 0 1 Y N N 65.433 0.956  68.611 3.549  0.649  0.131  N9  0Y1 28 
0Y1 C8  C8  C 0 1 Y N N 66.635 0.884  69.231 3.580  -0.638 0.579  C8  0Y1 29 
0Y1 N7  N7  N 0 1 Y N N 66.705 -0.263 69.933 4.715  -0.876 1.171  N7  0Y1 30 
0Y1 C5  C5  C 0 1 Y N N 65.542 -0.937 69.748 5.481  0.241  1.142  C5  0Y1 31 
0Y1 C4  C4  C 0 1 Y N N 64.724 -0.165 68.903 4.745  1.231  0.470  C4  0Y1 32 
0Y1 N3  N3  N 0 1 Y N N 63.502 -0.631 68.574 5.284  2.434  0.301  N3  0Y1 33 
0Y1 C2  C2  C 0 1 Y N N 63.031 -1.810 69.015 6.491  2.698  0.754  C2  0Y1 34 
0Y1 N1  N1  N 0 1 Y N N 63.793 -2.564 69.829 7.222  1.799  1.388  N1  0Y1 35 
0Y1 C6  C6  C 0 1 Y N N 65.028 -2.161 70.207 6.764  0.572  1.611  C6  0Y1 36 
0Y1 N6  N6  N 0 1 N N N 65.855 -2.999 71.076 7.537  -0.363 2.276  N6  0Y1 37 
0Y1 H1  H1  H 0 1 N N N 64.186 7.388  67.035 -5.864 -0.757 -0.250 H1  0Y1 38 
0Y1 H2  H2  H 0 1 N N N 62.585 8.989  68.020 -8.224 -0.458 -0.812 H2  0Y1 39 
0Y1 H3  H3  H 0 1 N N N 61.851 10.959 66.734 -9.398 1.612  -0.198 H3  0Y1 40 
0Y1 H4  H4  H 0 1 N N N 62.681 11.317 64.455 -8.220 3.411  0.985  H4  0Y1 41 
0Y1 H5  H5  H 0 1 N N N 64.373 10.235 62.483 -5.625 4.041  2.047  H5  0Y1 42 
0Y1 H6  H6  H 0 1 N N N 65.981 8.115  62.385 -3.337 2.933  2.213  H6  0Y1 43 
0Y1 H7  H7  H 0 1 N N N 65.164 5.843  65.154 -2.463 0.471  1.831  H7  0Y1 44 
0Y1 H8  H8  H 0 1 N N N 66.609 6.815  65.594 -3.608 -0.699 1.134  H8  0Y1 45 
0Y1 H9  H9  H 0 1 N N N 67.827 5.734  64.193 -3.266 0.303  -1.109 H9  0Y1 46 
0Y1 H10 H10 H 0 1 N N N 66.725 6.137  62.833 -2.121 1.473  -0.411 H10 0Y1 47 
0Y1 H12 H12 H 0 1 N N N 66.925 4.407  61.665 -2.743 -1.994 0.285  H12 0Y1 48 
0Y1 H13 H13 H 0 1 N N N 66.339 2.789  62.181 -2.413 -2.086 -1.461 H13 0Y1 49 
0Y1 H14 H14 H 0 1 N N N 68.356 2.032  62.282 -0.050 -2.728 -0.947 H14 0Y1 50 
0Y1 H15 H15 H 0 1 N N N 68.823 3.315  63.450 -0.449 -2.717 0.788  H15 0Y1 51 
0Y1 H16 H16 H 0 1 N N N 68.956 4.410  60.853 -1.865 -4.437 -1.297 H16 0Y1 52 
0Y1 H17 H17 H 0 1 N N N 72.096 4.100  63.228 1.260  -6.177 -1.138 H17 0Y1 53 
0Y1 H18 H18 H 0 1 N N N 69.129 2.148  60.137 -2.769 -5.467 0.651  H18 0Y1 54 
0Y1 H19 H19 H 0 1 N N N 70.543 2.940  59.932 -1.927 -4.438 1.651  H19 0Y1 55 
0Y1 H21 H21 H 0 1 N N N 67.022 2.487  64.677 -0.030 -1.122 -1.883 H21 0Y1 56 
0Y1 H22 H22 H 0 1 N N N 67.228 4.001  65.622 -1.282 -0.010 -2.486 H22 0Y1 57 
0Y1 H23 H23 H 0 1 N N N 64.491 3.097  64.998 -0.300 1.821  -1.104 H23 0Y1 58 
0Y1 H24 H24 H 0 1 N N N 65.592 5.030  66.671 0.946  0.517  -3.401 H24 0Y1 59 
0Y1 H25 H25 H 0 1 N N N 63.412 5.012  67.431 1.413  2.814  -3.868 H25 0Y1 60 
0Y1 H26 H26 H 0 1 N N N 66.382 3.486  68.231 3.010  0.125  -2.350 H26 0Y1 61 
0Y1 H27 H27 H 0 1 N N N 64.830 3.484  69.916 3.491  2.122  -3.631 H27 0Y1 62 
0Y1 H28 H28 H 0 1 N N N 63.829 1.959  67.682 2.382  2.349  -0.328 H28 0Y1 63 
0Y1 H29 H29 H 0 1 N N N 67.415 1.629  69.172 2.782  -1.355 0.459  H29 0Y1 64 
0Y1 H30 H30 H 0 1 N N N 62.049 -2.150 68.719 6.900  3.685  0.600  H30 0Y1 65 
0Y1 H31 H31 H 0 1 N N N 65.359 -3.838 71.301 7.196  -1.259 2.423  H31 0Y1 66 
0Y1 H32 H32 H 0 1 N N N 66.706 -3.231 70.604 8.421  -0.123 2.595  H32 0Y1 67 
# 
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 
0Y1 N   CA  SING N N 1  
0Y1 CA  C   SING N N 2  
0Y1 CA  CB  SING N N 3  
0Y1 OXT C   DOUB N N 4  
0Y1 C   O   SING N N 5  
0Y1 CB  CAS SING N N 6  
0Y1 CAS NAR SING N N 7  
0Y1 CBF NBE SING Y N 8  
0Y1 CBF CBB DOUB Y N 9  
0Y1 NBE CBD SING Y N 10 
0Y1 NAR CAZ SING N N 11 
0Y1 NAR CAF SING N N 12 
0Y1 CAZ CBA SING N N 13 
0Y1 CBB CBA SING N N 14 
0Y1 CBB CBC SING Y N 15 
0Y1 CBD CBJ DOUB Y N 16 
0Y1 CBD CBC SING Y N 17 
0Y1 CAF CAA SING N N 18 
0Y1 CBJ CBI SING Y N 19 
0Y1 CBC CBG DOUB Y N 20 
0Y1 CAA OAE SING N N 21 
0Y1 CAA CAB SING N N 22 
0Y1 CBI CBH DOUB Y N 23 
0Y1 OAE CAD SING N N 24 
0Y1 CBG CBH SING Y N 25 
0Y1 OAH CAB SING N N 26 
0Y1 CAB CAC SING N N 27 
0Y1 CAD CAC SING N N 28 
0Y1 CAD N9  SING N N 29 
0Y1 CAC OAI SING N N 30 
0Y1 N3  C4  DOUB Y N 31 
0Y1 N3  C2  SING Y N 32 
0Y1 N9  C4  SING Y N 33 
0Y1 N9  C8  SING Y N 34 
0Y1 C4  C5  SING Y N 35 
0Y1 C2  N1  DOUB Y N 36 
0Y1 C8  N7  DOUB Y N 37 
0Y1 C5  N7  SING Y N 38 
0Y1 C5  C6  DOUB Y N 39 
0Y1 N1  C6  SING Y N 40 
0Y1 C6  N6  SING N N 41 
0Y1 CBG H1  SING N N 42 
0Y1 CBH H2  SING N N 43 
0Y1 CBI H3  SING N N 44 
0Y1 CBJ H4  SING N N 45 
0Y1 NBE H5  SING N N 46 
0Y1 CBF H6  SING N N 47 
0Y1 CBA H7  SING N N 48 
0Y1 CBA H8  SING N N 49 
0Y1 CAZ H9  SING N N 50 
0Y1 CAZ H10 SING N N 51 
0Y1 CAS H12 SING N N 52 
0Y1 CAS H13 SING N N 53 
0Y1 CB  H14 SING N N 54 
0Y1 CB  H15 SING N N 55 
0Y1 CA  H16 SING N N 56 
0Y1 O   H17 SING N N 57 
0Y1 N   H18 SING N N 58 
0Y1 N   H19 SING N N 59 
0Y1 CAF H21 SING N N 60 
0Y1 CAF H22 SING N N 61 
0Y1 CAA H23 SING N N 62 
0Y1 CAB H24 SING N N 63 
0Y1 OAH H25 SING N N 64 
0Y1 CAC H26 SING N N 65 
0Y1 OAI H27 SING N N 66 
0Y1 CAD H28 SING N N 67 
0Y1 C8  H29 SING N N 68 
0Y1 C2  H30 SING N N 69 
0Y1 N6  H31 SING N N 70 
0Y1 N6  H32 SING N N 71 
# 
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 
0Y1 SMILES           ACDLabs              12.01 "O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O" 
0Y1 InChI            InChI                1.03  
"InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1" 
0Y1 InChIKey         InChI                1.03  OIXWDGFFHFFLEE-WUASKDLJSA-N 
0Y1 SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O" 
0Y1 SMILES           CACTVS               3.370 "N[CH](CCN(CCc1c[nH]c2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O" 
0Y1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" 
0Y1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)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 
0Y1 "SYSTEMATIC NAME" ACDLabs              12.01 "5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine"                                                     
0Y1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-azanyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0Y1 "Create component" 2012-09-07 RCSB 
0Y1 "Initial release"  2014-02-26 RCSB 
# 
