data_SRP # _chem_comp.id SRP _chem_comp.name "SERYL ADENYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N6 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-29 _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 434.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRP _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 1WLE _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 SRP PA PA P 0 1 N N S 72.368 33.936 66.843 3.185 0.921 0.250 PA SRP 1 SRP O1A O1A O 0 1 N N N 71.052 34.477 66.668 2.904 0.430 1.617 O1A SRP 2 SRP O2A O2A O 0 1 N N N 73.305 33.754 65.742 3.845 2.388 0.331 O2A SRP 3 SRP O3A O3A O 0 1 N N N 72.903 33.655 68.292 4.204 -0.086 -0.484 O3A SRP 4 SRP "O5'" O5* O 0 1 N N N 71.648 32.672 66.737 1.810 0.998 -0.585 "O5'" SRP 5 SRP "C5'" C5* C 0 1 N N N 71.483 31.422 66.800 0.910 1.808 0.173 "C5'" SRP 6 SRP "C4'" C4* C 0 1 N N R 71.561 30.051 66.260 -0.423 1.921 -0.569 "C4'" SRP 7 SRP "O4'" O4* O 0 1 N N N 70.150 29.770 66.132 -1.071 0.639 -0.609 "O4'" SRP 8 SRP "C3'" C3* C 0 1 N N S 72.071 30.452 64.895 -1.360 2.888 0.181 "C3'" SRP 9 SRP "O3'" O3* O 0 1 N N N 73.466 30.304 64.678 -1.719 3.993 -0.650 "O3'" SRP 10 SRP "C2'" C2* C 0 1 N N R 71.158 29.614 63.976 -2.608 2.025 0.507 "C2'" SRP 11 SRP "O2'" O2* O 0 1 N N N 71.754 28.344 63.758 -3.809 2.774 0.310 "O2'" SRP 12 SRP "C1'" C1* C 0 1 N N R 69.822 29.470 64.740 -2.492 0.881 -0.533 "C1'" SRP 13 SRP N9 N9 N 0 1 Y N N 68.765 30.408 64.303 -3.195 -0.316 -0.067 N9 SRP 14 SRP C8 C8 C 0 1 Y N N 68.620 31.793 64.508 -2.660 -1.331 0.668 C8 SRP 15 SRP N7 N7 N 0 1 Y N N 67.555 32.301 63.978 -3.566 -2.234 0.907 N7 SRP 16 SRP C5 C5 C 0 1 Y N N 66.958 31.193 63.387 -4.738 -1.857 0.341 C5 SRP 17 SRP C6 C6 C 0 1 Y N N 65.745 31.018 62.624 -6.026 -2.414 0.269 C6 SRP 18 SRP N6 N6 N 0 1 N N N 64.935 32.030 62.355 -6.306 -3.628 0.872 N6 SRP 19 SRP N1 N1 N 0 1 Y N N 65.422 29.747 62.162 -6.968 -1.749 -0.391 N1 SRP 20 SRP C2 C2 C 0 1 Y N N 66.229 28.695 62.423 -6.710 -0.590 -0.969 C2 SRP 21 SRP N3 N3 N 0 1 Y N N 67.386 28.727 63.123 -5.519 -0.030 -0.928 N3 SRP 22 SRP C4 C4 C 0 1 Y N N 67.691 30.045 63.583 -4.515 -0.619 -0.286 C4 SRP 23 SRP O O O 0 1 N N N 71.068 33.682 69.682 5.675 0.102 1.154 O SRP 24 SRP C C C 0 1 N N N 72.291 33.750 69.579 5.380 -0.385 0.088 C SRP 25 SRP CA CA C 0 1 N N S 73.179 33.682 70.824 6.334 -1.328 -0.599 CA SRP 26 SRP N N N 0 1 N N N 72.341 33.753 72.030 7.688 -1.132 -0.062 N SRP 27 SRP CB CB C 0 1 N N N 73.986 32.381 70.828 5.891 -2.771 -0.352 CB SRP 28 SRP OG OG O 0 1 N N N 73.131 31.263 70.572 6.725 -3.660 -1.098 OG SRP 29 SRP H2A H2A H 0 1 N N N 74.177 33.395 65.858 4.011 2.670 -0.578 H2A SRP 30 SRP "H5'1" 1H5* H 0 0 N N N 72.046 31.243 67.745 0.745 1.352 1.149 "H5'1" SRP 31 SRP "H5'2" 2H5* H 0 0 N N N 70.394 31.426 67.043 1.339 2.802 0.304 "H5'2" SRP 32 SRP "H4'" H4* H 0 1 N N N 72.125 29.235 66.770 -0.253 2.283 -1.583 "H4'" SRP 33 SRP "H3'" H3* H 0 1 N N N 72.006 31.549 64.709 -0.889 3.239 1.099 "H3'" SRP 34 SRP H2 H2 H 0 1 N N N 73.786 30.556 63.820 -2.350 4.527 -0.148 H2 SRP 35 SRP "H2'" H2* H 0 1 N N N 71.001 30.087 62.978 -2.557 1.634 1.523 "H2'" SRP 36 SRP H1 H1 H 0 1 N N N 71.191 27.828 63.192 -3.821 3.466 0.984 H1 SRP 37 SRP "H1'" H1* H 0 1 N N N 69.412 28.448 64.561 -2.879 1.201 -1.500 "H1'" SRP 38 SRP H8 H8 H 0 1 N N N 69.311 32.451 65.060 -1.634 -1.380 1.004 H8 SRP 39 SRP HN61 1HN6 H 0 0 N N N 64.078 31.906 61.815 -5.610 -4.104 1.351 HN61 SRP 40 SRP HN62 2HN6 H 0 0 N N N 65.486 32.757 61.900 -7.199 -4.003 0.816 HN62 SRP 41 SRP H3 H3 H 0 1 N N N 65.912 27.715 62.026 -7.505 -0.083 -1.495 H3 SRP 42 SRP HA HA H 0 1 N N N 73.887 34.543 70.813 6.336 -1.126 -1.670 HA SRP 43 SRP HN1 1HN H 0 1 N N N 72.932 33.707 72.859 7.639 -1.329 0.926 HN1 SRP 44 SRP HN2 2HN H 0 1 N N N 71.613 33.038 72.036 8.268 -1.849 -0.472 HN2 SRP 45 SRP HB1 1HB H 0 1 N N N 74.841 32.421 70.114 5.975 -3.000 0.710 HB1 SRP 46 SRP HB2 2HB H 0 1 N N N 74.564 32.253 71.772 4.856 -2.893 -0.670 HB2 SRP 47 SRP HOG HOG H 0 1 N N N 73.631 30.455 70.574 6.413 -4.556 -0.914 HOG SRP 48 # 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 SRP PA O1A DOUB N N 1 SRP PA O2A SING N N 2 SRP PA O3A SING N N 3 SRP PA "O5'" SING N N 4 SRP O2A H2A SING N N 5 SRP O3A C SING N N 6 SRP "O5'" "C5'" SING N N 7 SRP "C5'" "C4'" SING N N 8 SRP "C5'" "H5'1" SING N N 9 SRP "C5'" "H5'2" SING N N 10 SRP "C4'" "O4'" SING N N 11 SRP "C4'" "C3'" SING N N 12 SRP "C4'" "H4'" SING N N 13 SRP "O4'" "C1'" SING N N 14 SRP "C3'" "O3'" SING N N 15 SRP "C3'" "C2'" SING N N 16 SRP "C3'" "H3'" SING N N 17 SRP "O3'" H2 SING N N 18 SRP "C2'" "O2'" SING N N 19 SRP "C2'" "C1'" SING N N 20 SRP "C2'" "H2'" SING N N 21 SRP "O2'" H1 SING N N 22 SRP "C1'" N9 SING N N 23 SRP "C1'" "H1'" SING N N 24 SRP N9 C8 SING Y N 25 SRP N9 C4 SING Y N 26 SRP C8 N7 DOUB Y N 27 SRP C8 H8 SING N N 28 SRP N7 C5 SING Y N 29 SRP C5 C6 SING Y N 30 SRP C5 C4 DOUB Y N 31 SRP C6 N6 SING N N 32 SRP C6 N1 DOUB Y N 33 SRP N6 HN61 SING N N 34 SRP N6 HN62 SING N N 35 SRP N1 C2 SING Y N 36 SRP C2 N3 DOUB Y N 37 SRP C2 H3 SING N N 38 SRP N3 C4 SING Y N 39 SRP O C DOUB N N 40 SRP C CA SING N N 41 SRP CA N SING N N 42 SRP CA CB SING N N 43 SRP CA HA SING N N 44 SRP N HN1 SING N N 45 SRP N HN2 SING N N 46 SRP CB OG SING N N 47 SRP CB HB1 SING N N 48 SRP CB HB2 SING N N 49 SRP OG HOG SING N N 50 # 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 SRP SMILES ACDLabs 10.04 "O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CO" SRP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO)C(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" SRP SMILES CACTVS 3.341 "N[CH](CO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" SRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N" SRP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CO)N)O)O)N" SRP InChI InChI 1.03 "InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1" SRP InChIKey InChI 1.03 UVSYURUCZPPUQD-MACXSXHHSA-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 SRP "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(S)-{[(2S)-2-amino-3-hydroxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine" SRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-hydroxy-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRP "Create component" 2004-06-29 RCSB SRP "Modify descriptor" 2011-06-04 RCSB #