data_PU # _chem_comp.id PU _chem_comp.name "PUROMYCIN-N-AMINOPHOSPHONIC ACID" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C22 H30 N7 O8 P" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-02 _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 551.489 _chem_comp.one_letter_code A _chem_comp.three_letter_code PU _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 1FFZ _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 PU P P P 0 1 N N N 72.764 117.658 99.420 0.507 2.285 4.270 P PU 1 PU OP1 O1P O 0 1 N N N 72.997 119.126 99.345 0.214 3.394 5.205 OP1 PU 2 PU OP2 O2P O 0 1 N N N 72.050 116.980 98.292 1.494 1.230 4.981 OP2 PU 3 PU OP3 O3P O 0 1 N Y N 74.131 117.050 99.988 1.211 2.870 2.946 OP3 PU 4 PU N N N 0 1 N N N 71.879 117.470 100.624 -0.927 1.513 3.848 N PU 5 PU CA CA C 0 1 N N S 71.975 118.481 101.603 -0.568 0.429 2.924 CA PU 6 PU C C C 0 1 N N N 73.171 118.420 102.635 -1.262 0.644 1.604 C PU 7 PU O O O 0 1 N N N 74.314 118.079 102.233 -2.335 1.207 1.567 O PU 8 PU CB CB C 0 1 N N N 70.686 118.046 102.441 -1.004 -0.911 3.517 CB PU 9 PU CG CG C 0 1 Y N N 69.327 118.368 101.655 -0.310 -1.125 4.838 CG PU 10 PU CD1 CD1 C 0 1 Y N N 68.377 119.340 101.982 -0.898 -0.679 6.007 CD1 PU 11 PU CD2 CD2 C 0 1 Y N N 68.886 117.564 100.595 0.913 -1.767 4.878 CD2 PU 12 PU CE1 CE1 C 0 1 Y N N 66.968 119.570 101.147 -0.264 -0.875 7.219 CE1 PU 13 PU CE2 CE2 C 0 1 Y N N 67.499 117.795 99.791 1.553 -1.960 6.087 CE2 PU 14 PU CZ CZ C 0 1 Y N N 66.655 118.767 100.239 0.963 -1.519 7.262 CZ PU 15 PU OC OC O 0 1 N N N 65.553 118.758 99.529 1.588 -1.712 8.453 OC PU 16 PU CM CM C 0 1 N N N 64.509 119.774 99.922 2.813 -2.392 8.170 CM PU 17 PU "O5'" O5* O 0 1 N N N 73.788 116.268 105.850 -4.469 -1.699 -1.237 "O5'" PU 18 PU "C5'" C5* C 0 1 N N N 73.056 117.144 106.749 -3.688 -0.577 -0.821 "C5'" PU 19 PU "C4'" C4* C 0 1 N N S 73.262 118.578 106.335 -2.222 -0.813 -1.186 "C4'" PU 20 PU "O4'" O4* O 0 1 N N N 74.154 119.253 107.252 -2.075 -0.948 -2.619 "O4'" PU 21 PU "C3'" C3* C 0 1 N N S 73.854 118.765 104.963 -1.364 0.418 -0.820 "C3'" PU 22 PU "N3'" N3* N 0 1 N N N 72.862 118.728 103.883 -0.689 0.209 0.463 "N3'" PU 23 PU "C2'" C2* C 0 1 N N R 74.494 120.136 105.081 -0.331 0.514 -1.964 "C2'" PU 24 PU "O2'" O2* O 0 1 N N N 73.149 120.556 104.921 0.996 0.377 -1.454 "O2'" PU 25 PU "C1'" C1* C 0 1 N N R 74.972 120.157 106.549 -0.684 -0.671 -2.889 "C1'" PU 26 PU N9 N9 N 0 1 Y N N 76.345 119.795 106.884 -0.500 -0.295 -4.293 N9 PU 27 PU C8 C8 C 0 1 Y N N 76.847 118.513 106.839 -1.441 0.257 -5.110 C8 PU 28 PU N7 N7 N 0 1 Y N N 78.103 118.420 107.203 -0.938 0.463 -6.293 N7 PU 29 PU C5 C5 C 0 1 Y N N 78.447 119.732 107.551 0.354 0.057 -6.309 C5 PU 30 PU C6 C6 C 0 1 Y N N 79.624 120.308 108.012 1.370 0.035 -7.280 C6 PU 31 PU N6 N6 N 0 1 N N N 80.742 119.629 108.251 1.137 0.506 -8.560 N6 PU 32 PU C9 C9 C 0 1 N N N 80.794 118.193 107.992 2.392 0.339 -9.306 C9 PU 33 PU C10 C10 C 0 1 N N N 81.945 120.240 108.723 0.158 -0.402 -9.172 C10 PU 34 PU N1 N1 N 0 1 Y N N 79.650 121.653 108.251 2.560 -0.447 -6.939 N1 PU 35 PU C2 C2 C 0 1 Y N N 78.513 122.336 108.029 2.792 -0.899 -5.720 C2 PU 36 PU C4 C4 C 0 1 Y N N 77.363 120.573 107.368 0.652 -0.428 -5.025 C4 PU 37 PU N3 N3 N 0 1 Y N N 77.345 121.912 107.595 1.871 -0.898 -4.779 N3 PU 38 PU HOP2 2HOP H 0 0 N N N 71.901 116.042 98.339 2.302 1.711 5.207 HOP2 PU 39 PU HOP3 3HOP H 0 0 N N N 73.982 116.112 100.035 1.385 2.117 2.365 HOP3 PU 40 PU HN1 1HN H 0 1 N N N 72.048 116.556 101.045 -1.469 2.179 3.317 HN1 PU 41 PU HA HA H 0 1 N N N 72.090 119.484 101.131 0.510 0.425 2.771 HA PU 42 PU HB1 1HB H 0 1 N N N 70.738 116.972 102.737 -0.737 -1.715 2.832 HB1 PU 43 PU HB2 2HB H 0 1 N N N 70.686 118.508 103.455 -2.083 -0.907 3.670 HB2 PU 44 PU HD1 HD1 H 0 1 N N N 68.725 119.903 102.864 -1.854 -0.178 5.973 HD1 PU 45 PU HD2 HD2 H 0 1 N N N 69.618 116.763 100.396 1.370 -2.115 3.964 HD2 PU 46 PU HE1 HE1 H 0 1 N N N 66.166 120.325 101.200 -0.724 -0.526 8.132 HE1 PU 47 PU HE2 HE2 H 0 1 N N N 67.113 117.268 98.901 2.509 -2.462 6.118 HE2 PU 48 PU HM1 1HM H 0 1 N N N 63.571 119.766 99.318 3.352 -2.570 9.101 HM1 PU 49 PU HM2 2HM H 0 1 N N N 64.263 119.666 101.004 2.596 -3.346 7.688 HM2 PU 50 PU HM3 3HM H 0 1 N N N 64.954 120.796 99.918 3.424 -1.780 7.507 HM3 PU 51 PU "HO5'" H5T H 0 0 N Y N 73.658 115.363 106.111 -5.385 -1.510 -0.988 "HO5'" PU 52 PU "H5'" 1H5* H 0 1 N N N 71.975 116.875 106.811 -3.778 -0.451 0.257 "H5'" PU 53 PU "H5''" 2H5* H 0 0 N N N 73.325 116.971 107.817 -4.048 0.321 -1.323 "H5''" PU 54 PU "H4'" H4* H 0 1 N N N 72.231 119.004 106.337 -1.843 -1.701 -0.681 "H4'" PU 55 PU "H3'" H3* H 0 1 N N N 74.558 117.945 104.688 -1.980 1.316 -0.785 "H3'" PU 56 PU "HN'3" 3HN* H 0 0 N N N 71.871 118.934 104.010 0.168 -0.240 0.493 "HN'3" PU 57 PU "H2'" H2* H 0 1 N N N 75.318 120.597 104.489 -0.438 1.459 -2.497 "H2'" PU 58 PU "HO2'" *HO2 H 0 0 N N N 73.549 121.414 104.994 1.595 0.445 -2.210 "HO2'" PU 59 PU "H1'" H1* H 0 1 N N N 74.911 121.238 106.814 -0.070 -1.538 -2.646 "H1'" PU 60 PU H8 H8 H 0 1 N N N 76.279 117.618 106.531 -2.455 0.489 -4.820 H8 PU 61 PU H91 1H9 H 0 1 N N N 81.731 117.623 108.192 2.258 0.697 -10.327 H91 PU 62 PU H92 2H9 H 0 1 N N N 79.959 117.704 108.546 3.182 0.911 -8.820 H92 PU 63 PU H93 3H9 H 0 1 N N N 80.492 118.014 106.933 2.666 -0.715 -9.324 H93 PU 64 PU H101 1H10 H 0 0 N N N 82.882 119.670 108.923 -0.058 -0.071 -10.187 H101 PU 65 PU H102 2H10 H 0 0 N N N 82.200 121.061 108.013 0.567 -1.412 -9.198 H102 PU 66 PU H103 3H10 H 0 0 N N N 81.690 120.798 109.654 -0.759 -0.397 -8.584 H103 PU 67 PU H2 H2 H 0 1 N N N 78.543 123.418 108.236 3.773 -1.283 -5.485 H2 PU 68 # 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 PU P OP1 DOUB N N 1 PU P OP2 SING N N 2 PU P OP3 SING N N 3 PU P N SING N N 4 PU OP2 HOP2 SING N N 5 PU OP3 HOP3 SING N N 6 PU N CA SING N N 7 PU N HN1 SING N N 8 PU CA C SING N N 9 PU CA CB SING N N 10 PU CA HA SING N N 11 PU C O DOUB N N 12 PU C "N3'" SING N N 13 PU CB CG SING N N 14 PU CB HB1 SING N N 15 PU CB HB2 SING N N 16 PU CG CD1 DOUB Y N 17 PU CG CD2 SING Y N 18 PU CD1 CE1 SING Y N 19 PU CD1 HD1 SING N N 20 PU CD2 CE2 DOUB Y N 21 PU CD2 HD2 SING N N 22 PU CE1 CZ DOUB Y N 23 PU CE1 HE1 SING N N 24 PU CE2 CZ SING Y N 25 PU CE2 HE2 SING N N 26 PU CZ OC SING N N 27 PU OC CM SING N N 28 PU CM HM1 SING N N 29 PU CM HM2 SING N N 30 PU CM HM3 SING N N 31 PU "O5'" "C5'" SING N N 32 PU "O5'" "HO5'" SING N N 33 PU "C5'" "C4'" SING N N 34 PU "C5'" "H5'" SING N N 35 PU "C5'" "H5''" SING N N 36 PU "C4'" "O4'" SING N N 37 PU "C4'" "C3'" SING N N 38 PU "C4'" "H4'" SING N N 39 PU "O4'" "C1'" SING N N 40 PU "C3'" "N3'" SING N N 41 PU "C3'" "C2'" SING N N 42 PU "C3'" "H3'" SING N N 43 PU "N3'" "HN'3" SING N N 44 PU "C2'" "O2'" SING N N 45 PU "C2'" "C1'" SING N N 46 PU "C2'" "H2'" SING N N 47 PU "O2'" "HO2'" SING N N 48 PU "C1'" N9 SING N N 49 PU "C1'" "H1'" SING N N 50 PU N9 C8 SING Y N 51 PU N9 C4 SING Y N 52 PU C8 N7 DOUB Y N 53 PU C8 H8 SING N N 54 PU N7 C5 SING Y N 55 PU C5 C6 DOUB Y N 56 PU C5 C4 SING Y N 57 PU C6 N6 SING N N 58 PU C6 N1 SING Y N 59 PU N6 C9 SING N N 60 PU N6 C10 SING N N 61 PU C9 H91 SING N N 62 PU C9 H92 SING N N 63 PU C9 H93 SING N N 64 PU C10 H101 SING N N 65 PU C10 H102 SING N N 66 PU C10 H103 SING N N 67 PU N1 C2 DOUB Y N 68 PU C2 N3 SING Y N 69 PU C2 H2 SING N N 70 PU C4 N3 DOUB Y 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 PU SMILES ACDLabs 10.04 "O=P(O)(O)NC(C(=O)NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)Cc4ccc(OC)cc4" PU SMILES_CANONICAL CACTVS 3.341 "COc1ccc(C[C@H](N[P](O)(O)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1" PU SMILES CACTVS 3.341 "COc1ccc(C[CH](N[P](O)(O)=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1" PU 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)NP(=O)(O)O)O" PU SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)NP(=O)(O)O)O" PU InChI InChI 1.03 "InChI=1S/C22H30N7O8P/c1-28(2)19-17-20(24-10-23-19)29(11-25-17)22-18(31)16(15(9-30)37-22)26-21(32)14(27-38(33,34)35)8-12-4-6-13(36-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9H2,1-3H3,(H,26,32)(H3,27,33,34,35)/t14-,15+,16+,18+,22+/m0/s1" PU InChIKey InChI 1.03 FHDMBNGCWMYGNF-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 PU "SYSTEMATIC NAME" ACDLabs 10.04 "3'-deoxy-N,N-dimethyl-3'-[(O-methyl-N-phosphono-L-tyrosyl)amino]adenosine" PU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2S)-1-[[(2S,3S,4R,5R)-5-(6-dimethylaminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxo-propan-2-yl]amino]phosphonic 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 PU "Create component" 2000-08-02 RCSB PU "Modify descriptor" 2011-06-04 RCSB #