data_PUY
# 
_chem_comp.id                                    PUY 
_chem_comp.name                                  PUROMYCIN 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C22 H29 N7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-25 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        471.510 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     PUY 
_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        1Q7Y 
_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 
PUY N      N    N 0 1 N N N 71.983 117.621 100.898 4.562  -1.502 1.933  N      PUY 1  
PUY CA     CA   C 0 1 N N S 71.675 118.581 101.929 3.630  -0.755 1.078  CA     PUY 2  
PUY CB     CB   C 0 1 N N N 70.333 118.226 102.825 4.188  -0.685 -0.345 CB     PUY 3  
PUY CG     CG   C 0 1 Y N N 69.151 118.636 101.877 5.463  0.119  -0.346 CG     PUY 4  
PUY CD1    CD1  C 0 1 Y N N 68.701 120.094 101.949 6.677  -0.512 -0.148 CD1    PUY 5  
PUY CD2    CD2  C 0 1 Y N N 68.340 117.579 101.156 5.416  1.487  -0.544 CD2    PUY 6  
PUY CE1    CE1  C 0 1 Y N N 67.425 120.414 101.390 7.847  0.223  -0.149 CE1    PUY 7  
PUY CE2    CE2  C 0 1 Y N N 67.082 117.901 100.683 6.582  2.227  -0.540 CE2    PUY 8  
PUY CZ     CZ   C 0 1 Y N N 66.571 119.342 100.848 7.802  1.596  -0.348 CZ     PUY 9  
PUY O      O    O 0 1 N N N 73.574 117.188 102.964 2.217  -2.621 1.374  O      PUY 10 
PUY OM     OM   O 0 1 N N N 65.247 119.607 100.431 8.951  2.321  -0.349 OM     PUY 11 
PUY CMZ    CMZ  C 0 1 N N N 64.582 120.698 100.530 8.581  3.682  -0.575 CMZ    PUY 12 
PUY C      C    C 0 1 N N N 72.888 118.246 102.999 2.295  -1.453 1.060  C      PUY 13 
PUY "O5'"  O5*  O 0 1 N N N 73.535 116.156 105.944 -0.204 -4.205 -1.919 "O5'"  PUY 14 
PUY "C5'"  C5*  C 0 1 N N N 72.824 117.138 106.783 -0.014 -3.619 -0.630 "C5'"  PUY 15 
PUY "C4'"  C4*  C 0 1 N N S 73.266 118.601 106.526 -0.353 -2.128 -0.693 "C4'"  PUY 16 
PUY "O4'"  O4*  O 0 1 N N N 74.201 119.054 107.551 -1.765 -1.944 -0.948 "O4'"  PUY 17 
PUY "C1'"  C1*  C 0 1 N N R 75.026 120.070 106.979 -2.062 -0.601 -0.506 "C1'"  PUY 18 
PUY N9     N9   N 0 1 Y N N 76.452 119.697 107.109 -3.496 -0.452 -0.249 N9     PUY 19 
PUY C4     C4   C 0 1 Y N N 77.458 120.521 107.624 -4.193 0.729  -0.197 C4     PUY 20 
PUY N3     N3   N 0 1 Y N N 77.339 121.811 108.048 -3.879 2.011  -0.352 N3     PUY 21 
PUY C2     C2   C 0 1 Y N N 78.470 122.252 108.509 -4.801 2.945  -0.246 C2     PUY 22 
PUY N1     N1   N 0 1 Y N N 79.682 121.625 108.566 -6.066 2.666  0.010  N1     PUY 23 
PUY C6     C6   C 0 1 Y N N 79.815 120.377 108.067 -6.475 1.412  0.175  C6     PUY 24 
PUY N6     N6   N 0 1 N N N 81.086 119.798 108.051 -7.803 1.130  0.442  N6     PUY 25 
PUY C9     C9   C 0 1 N N N 81.287 118.546 107.568 -8.508 2.418  0.483  C9     PUY 26 
PUY C10    C10  C 0 1 N N N 82.208 120.463 108.464 -8.322 0.401  -0.723 C10    PUY 27 
PUY C5     C5   C 0 1 Y N N 78.614 119.758 107.579 -5.527 0.380  0.071  C5     PUY 28 
PUY N7     N7   N 0 1 Y N N 78.354 118.506 107.025 -5.574 -0.970 0.175  N7     PUY 29 
PUY C8     C8   C 0 1 Y N N 77.082 118.526 106.743 -4.383 -1.460 -0.013 C8     PUY 30 
PUY "C2'"  C2*  C 0 1 N N R 74.578 120.296 105.500 -1.260 -0.431 0.804  "C2'"  PUY 31 
PUY "O2'"  O2*  O 0 1 N N N 73.634 121.312 105.365 -0.738 0.895  0.906  "O2'"  PUY 32 
PUY "C3'"  C3*  C 0 1 N N S 73.891 118.974 105.181 -0.112 -1.457 0.677  "C3'"  PUY 33 
PUY "N3'"  N3*  N 0 1 N N N 72.728 118.843 104.331 1.187  -0.778 0.695  "N3'"  PUY 34 
PUY HN1    1HN  H 0 1 N N N 71.176 117.485 100.289 4.645  -2.425 1.534  HN1    PUY 35 
PUY HN2    2HN  H 0 1 N N N 72.812 117.840 100.345 5.464  -1.061 1.833  HN2    PUY 36 
PUY HA     HA   H 0 1 N N N 71.548 119.596 101.484 3.507  0.255  1.470  HA     PUY 37 
PUY HB1    1HB  H 0 1 N N N 70.308 118.704 103.832 3.457  -0.209 -0.999 HB1    PUY 38 
PUY HB2    2HB  H 0 1 N N N 70.287 117.176 103.196 4.394  -1.693 -0.705 HB2    PUY 39 
PUY HD1    HD1  H 0 1 N N N 69.292 120.908 102.401 6.711  -1.580 0.006  HD1    PUY 40 
PUY HD2    HD2  H 0 1 N N N 68.675 116.545 100.970 4.466  1.977  -0.699 HD2    PUY 41 
PUY HE1    HE1  H 0 1 N N N 67.105 121.470 101.377 8.795  -0.270 0.005  HE1    PUY 42 
PUY HE2    HE2  H 0 1 N N N 66.529 117.072 100.210 6.545  3.295  -0.695 HE2    PUY 43 
PUY HMZ1   1HMZ H 0 0 N N N 65.211 121.477 100.040 9.475  4.306  -0.584 HMZ1   PUY 44 
PUY HMZ2   2HMZ H 0 0 N N N 63.537 120.907 100.201 8.070  3.765  -1.535 HMZ2   PUY 45 
PUY HMZ3   3HMZ H 0 0 N N N 64.616 120.972 101.610 7.914  4.015  0.221  HMZ3   PUY 46 
PUY "H5'"  H5*  H 0 1 N N N 73.264 115.259 106.102 0.020  -5.142 -1.836 "H5'"  PUY 47 
PUY "H5'1" 1H5* H 0 0 N N N 72.921 116.879 107.863 1.025  -3.742 -0.325 "H5'1" PUY 48 
PUY "H5''" 2H5* H 0 0 N N N 71.720 117.032 106.667 -0.666 -4.110 0.092  "H5''" PUY 49 
PUY "H4'"  H4*  H 0 1 N N N 72.273 119.108 106.541 0.239  -1.637 -1.464 "H4'"  PUY 50 
PUY "H1'"  H1*  H 0 1 N N N 74.909 121.037 107.521 -1.732 0.125  -1.249 "H1'"  PUY 51 
PUY H2     H2   H 0 1 N N N 78.392 123.281 108.898 -4.512 3.978  -0.373 H2     PUY 52 
PUY H91    1H9  H 0 1 N N N 80.879 118.508 106.531 -9.565 2.247  0.692  H91    PUY 53 
PUY H92    2H9  H 0 1 N N N 82.302 118.084 107.555 -8.079 3.042  1.267  H92    PUY 54 
PUY H93    3H9  H 0 1 N N N 80.601 117.854 108.111 -8.405 2.920  -0.479 H93    PUY 55 
PUY H101   1H10 H 0 0 N N N 82.019 120.827 109.501 -7.751 -0.517 -0.862 H101   PUY 56 
PUY H102   2H10 H 0 0 N N N 83.223 120.001 108.451 -9.372 0.155  -0.559 H102   PUY 57 
PUY H103   3H10 H 0 0 N N N 82.266 121.414 107.885 -8.230 1.024  -1.612 H103   PUY 58 
PUY H8     H8   H 0 1 N N N 76.600 117.662 106.256 -4.133 -2.510 0.015  H8     PUY 59 
PUY "H2'"  H2*  H 0 1 N N N 75.435 120.584 104.848 -1.885 -0.662 1.666  "H2'"  PUY 60 
PUY H1     H1   H 0 1 N N N 73.362 121.450 104.465 -1.498 1.490  0.982  H1     PUY 61 
PUY "H3'"  H3*  H 0 1 N N N 74.695 118.411 104.652 -0.167 -2.193 1.479  "H3'"  PUY 62 
PUY H3     H3   H 0 1 N N N 71.818 119.164 104.663 1.249  0.157  0.443  H3     PUY 63 
# 
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 
PUY N     CA     SING N N 1  
PUY N     HN1    SING N N 2  
PUY N     HN2    SING N N 3  
PUY CA    CB     SING N N 4  
PUY CA    C      SING N N 5  
PUY CA    HA     SING N N 6  
PUY CB    CG     SING N N 7  
PUY CB    HB1    SING N N 8  
PUY CB    HB2    SING N N 9  
PUY CG    CD1    DOUB Y N 10 
PUY CG    CD2    SING Y N 11 
PUY CD1   CE1    SING Y N 12 
PUY CD1   HD1    SING N N 13 
PUY CD2   CE2    DOUB Y N 14 
PUY CD2   HD2    SING N N 15 
PUY CE1   CZ     DOUB Y N 16 
PUY CE1   HE1    SING N N 17 
PUY CE2   CZ     SING Y N 18 
PUY CE2   HE2    SING N N 19 
PUY CZ    OM     SING N N 20 
PUY O     C      DOUB N N 21 
PUY OM    CMZ    SING N N 22 
PUY CMZ   HMZ1   SING N N 23 
PUY CMZ   HMZ2   SING N N 24 
PUY CMZ   HMZ3   SING N N 25 
PUY C     "N3'"  SING N N 26 
PUY "O5'" "C5'"  SING N N 27 
PUY "O5'" "H5'"  SING N N 28 
PUY "C5'" "C4'"  SING N N 29 
PUY "C5'" "H5'1" SING N N 30 
PUY "C5'" "H5''" SING N N 31 
PUY "C4'" "O4'"  SING N N 32 
PUY "C4'" "C3'"  SING N N 33 
PUY "C4'" "H4'"  SING N N 34 
PUY "O4'" "C1'"  SING N N 35 
PUY "C1'" N9     SING N N 36 
PUY "C1'" "C2'"  SING N N 37 
PUY "C1'" "H1'"  SING N N 38 
PUY N9    C4     SING Y N 39 
PUY N9    C8     SING Y N 40 
PUY C4    N3     DOUB Y N 41 
PUY C4    C5     SING Y N 42 
PUY N3    C2     SING Y N 43 
PUY C2    N1     DOUB Y N 44 
PUY C2    H2     SING N N 45 
PUY N1    C6     SING Y N 46 
PUY C6    N6     SING N N 47 
PUY C6    C5     DOUB Y N 48 
PUY N6    C9     SING N N 49 
PUY N6    C10    SING N N 50 
PUY C9    H91    SING N N 51 
PUY C9    H92    SING N N 52 
PUY C9    H93    SING N N 53 
PUY C10   H101   SING N N 54 
PUY C10   H102   SING N N 55 
PUY C10   H103   SING N N 56 
PUY C5    N7     SING Y N 57 
PUY N7    C8     DOUB Y N 58 
PUY C8    H8     SING N N 59 
PUY "C2'" "O2'"  SING N N 60 
PUY "C2'" "C3'"  SING N N 61 
PUY "C2'" "H2'"  SING N N 62 
PUY "O2'" H1     SING N N 63 
PUY "C3'" "N3'"  SING N N 64 
PUY "C3'" "H3'"  SING N N 65 
PUY "N3'" H3     SING N N 66 
# 
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 
PUY SMILES           ACDLabs              10.04 "O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C(N)Cc4ccc(OC)cc4" 
PUY InChI            InChI                1.02b 
"InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1/f/h27H" 
PUY InChIKey         InChI                1.02b RXWNCPJZOCPEPQ-RXOQHODBDL 
PUY SMILES_CANONICAL CACTVS               3.341 "COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1" 
PUY SMILES           CACTVS               3.341 "COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1" 
PUY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)N)O" 
PUY SMILES           "OpenEye OEToolkits" 1.5.0 "CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)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 
PUY "SYSTEMATIC NAME" ACDLabs              10.04 "3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine"                                                                      
PUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide" 
# 
