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 2011-06-04 _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 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" PUY InChI InChI 1.03 "InChI=1S/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" PUY InChIKey InChI 1.03 RXWNCPJZOCPEPQ-NVWDDTSBSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PUY "Create component" 2003-08-25 RCSB PUY "Modify descriptor" 2011-06-04 RCSB #