data_31H # _chem_comp.id 31H _chem_comp.name ;3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate) ; _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C16 H24 N7 O8 P S" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-18 _chem_comp.pdbx_modified_date 2014-08-15 _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 505.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4QCM _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 31H P P P 0 1 N N N 86.556 -43.840 -8.929 0.343 5.297 0.008 P 31H 1 31H OP1 OP1 O 0 1 N N N 85.810 -42.937 -9.828 -1.007 5.600 0.535 OP1 31H 2 31H OP2 OP2 O 0 1 N N N 87.446 -43.284 -7.881 1.441 5.574 1.153 OP2 31H 3 31H "C1'" "C1'" C 0 1 N N R 88.774 -47.777 -7.648 1.871 -0.300 -0.507 "C1'" 31H 4 31H "C2'" "C2'" C 0 1 N N R 88.081 -48.426 -6.452 1.034 -0.726 0.725 "C2'" 31H 5 31H "O2'" "O2'" O 0 1 N N N 88.336 -49.852 -6.298 0.671 -2.105 0.644 "O2'" 31H 6 31H "C3'" "C3'" C 0 1 N N S 86.610 -48.010 -6.677 -0.213 0.182 0.600 "C3'" 31H 7 31H "N3'" "N3'" N 0 1 N N N 85.724 -48.991 -7.358 -1.316 -0.547 -0.033 "N3'" 31H 8 31H "C4'" "C4'" C 0 1 N N S 86.710 -46.837 -7.652 0.254 1.344 -0.298 "C4'" 31H 9 31H "O4'" "O4'" O 0 1 N N N 88.115 -46.511 -7.737 1.643 1.123 -0.595 "O4'" 31H 10 31H "C5'" "C5'" C 0 1 N N N 85.933 -45.632 -7.119 0.085 2.673 0.441 "C5'" 31H 11 31H "O5'" "O5'" O 0 1 N N N 85.510 -44.835 -8.227 0.410 3.752 -0.438 "O5'" 31H 12 31H N9 N9 N 0 1 Y N N 90.259 -47.706 -7.464 3.292 -0.582 -0.289 N9 31H 13 31H C8 C8 C 0 1 Y N N 90.925 -47.198 -6.437 4.226 0.294 0.179 C8 31H 14 31H N7 N7 N 0 1 Y N N 92.215 -47.338 -6.654 5.387 -0.289 0.250 N7 31H 15 31H C6 C6 C 0 1 Y N N 93.483 -48.289 -8.495 6.164 -2.651 -0.303 C6 31H 16 31H N6 N6 N 0 1 N N N 94.686 -48.044 -7.966 7.501 -2.510 0.026 N6 31H 17 31H C5 C5 C 0 1 Y N N 92.393 -47.921 -7.808 5.273 -1.574 -0.166 C5 31H 18 31H C4 C4 C 0 1 Y N N 91.198 -48.164 -8.339 3.926 -1.779 -0.511 C4 31H 19 31H N3 N3 N 0 1 Y N N 91.070 -48.764 -9.536 3.546 -2.974 -0.951 N3 31H 20 31H C2 C2 C 0 1 Y N N 92.162 -49.126 -10.196 4.417 -3.955 -1.063 C2 31H 21 31H N1 N1 N 0 1 Y N N 93.394 -48.885 -9.667 5.692 -3.810 -0.751 N1 31H 22 31H C C C 0 1 N N N 84.382 -49.045 -7.123 -2.146 -1.297 0.718 C 31H 23 31H O O O 0 1 N N N 83.835 -48.534 -6.145 -1.981 -1.369 1.917 O 31H 24 31H CA CA C 0 1 N N S 83.569 -49.916 -8.093 -3.280 -2.046 0.068 CA 31H 25 31H N N N 0 1 N N N 83.391 -51.283 -7.584 -3.725 -3.125 0.954 N 31H 26 31H CN CN C 0 1 N N N 84.358 -52.178 -7.754 -4.190 -2.836 2.186 CN 31H 27 31H OCN OCN O 0 1 N N N 84.223 -53.315 -7.331 -4.240 -1.683 2.560 OCN 31H 28 31H CB CB C 0 1 N N N 82.214 -49.247 -8.354 -4.444 -1.087 -0.192 CB 31H 29 31H CG CG C 0 1 N N N 81.428 -49.832 -9.532 -5.545 -1.817 -0.963 CG 31H 30 31H SD SD S 0 1 N N N 80.000 -48.794 -10.027 -6.924 -0.679 -1.271 SD 31H 31 31H CE CE C 0 1 N N N 79.180 -49.843 -11.210 -8.108 -1.709 -2.180 CE 31H 32 31H HOP2 HOP2 H 0 0 N N N 87.426 -42.335 -7.919 2.350 5.396 0.877 HOP2 31H 33 31H "H1'" "H1'" H 0 1 N N N 88.555 -48.375 -8.545 1.515 -0.804 -1.406 "H1'" 31H 34 31H "H2'" "H2'" H 0 1 N N N 88.432 -47.911 -5.546 1.573 -0.521 1.651 "H2'" 31H 35 31H "HO2'" "HO2'" H 0 0 N N N 87.871 -50.177 -5.536 1.426 -2.710 0.628 "HO2'" 31H 36 31H "H3'" "H3'" H 0 1 N N N 86.165 -47.677 -5.728 -0.515 0.554 1.579 "H3'" 31H 37 31H "HN3'" "HN3'" H 0 0 N N N 86.126 -49.633 -8.011 -1.448 -0.489 -0.992 "HN3'" 31H 38 31H "H4'" "H4'" H 0 1 N N N 86.313 -47.133 -8.634 -0.327 1.357 -1.221 "H4'" 31H 39 31H "H5'" "H5'" H 0 1 N N N 86.581 -45.036 -6.460 -0.948 2.775 0.774 "H5'" 31H 40 31H "H5''" "H5''" H 0 0 N N N 85.054 -45.978 -6.555 0.749 2.695 1.305 "H5''" 31H 41 31H H8 H8 H 0 1 N N N 90.481 -46.743 -5.564 4.031 1.321 0.449 H8 31H 42 31H H61 N61 H 0 1 N N N 95.397 -48.375 -8.586 7.832 -1.661 0.356 H61 31H 43 31H H62 N62 H 0 1 N N N 94.795 -47.060 -7.829 8.106 -3.262 -0.073 H62 31H 44 31H H2 H14 H 0 1 N N N 92.074 -49.613 -11.156 4.076 -4.914 -1.423 H2 31H 45 31H HA H15 H 0 1 N N N 84.115 -49.961 -9.047 -2.941 -2.470 -0.878 HA 31H 46 31H HN H16 H 0 1 N N N 82.547 -51.538 -7.112 -3.685 -4.046 0.654 HN 31H 47 31H HCN H17 H 0 1 N N N 85.266 -51.899 -8.268 -4.518 -3.631 2.839 HCN 31H 48 31H HB2 H18 H 0 1 N N N 82.392 -48.180 -8.556 -4.841 -0.732 0.759 HB2 31H 49 31H HB3 H19 H 0 1 N N N 81.600 -49.351 -7.447 -4.091 -0.238 -0.778 HB3 31H 50 31H HG3 H20 H 0 1 N N N 81.056 -50.827 -9.245 -5.148 -2.172 -1.914 HG3 31H 51 31H HG2 H21 H 0 1 N N N 82.106 -49.928 -10.393 -5.898 -2.665 -0.377 HG2 31H 52 31H HE1 H22 H 0 1 N N N 78.286 -49.332 -11.596 -8.397 -2.561 -1.563 HE1 31H 53 31H HE2 H23 H 0 1 N N N 79.865 -50.062 -12.042 -8.992 -1.120 -2.421 HE2 31H 54 31H HE3 H24 H 0 1 N N N 78.883 -50.783 -10.722 -7.647 -2.067 -3.100 HE3 31H 55 31H OP3 OP3 O 0 1 N Y N ? ? ? 0.646 6.236 -1.264 OP3 31H 56 31H HOP3 H1 H 0 0 N N N ? ? ? 0.622 7.183 -1.068 HOP3 31H 57 # 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 31H CE SD SING N N 1 31H C2 N1 DOUB Y N 2 31H C2 N3 SING Y N 3 31H SD CG SING N N 4 31H OP1 P DOUB N N 5 31H N1 C6 SING Y N 6 31H N3 C4 DOUB Y N 7 31H CG CB SING N N 8 31H P "O5'" SING N N 9 31H P OP2 SING N N 10 31H C6 N6 SING N N 11 31H C6 C5 DOUB Y N 12 31H CB CA SING N N 13 31H C4 C5 SING Y N 14 31H C4 N9 SING Y N 15 31H "O5'" "C5'" SING N N 16 31H CA N SING N N 17 31H CA C SING N N 18 31H C5 N7 SING Y N 19 31H CN N SING N N 20 31H CN OCN DOUB N N 21 31H "O4'" "C4'" SING N N 22 31H "O4'" "C1'" SING N N 23 31H "C4'" "C5'" SING N N 24 31H "C4'" "C3'" SING N N 25 31H "C1'" N9 SING N N 26 31H "C1'" "C2'" SING N N 27 31H N9 C8 SING Y N 28 31H "N3'" C SING N N 29 31H "N3'" "C3'" SING N N 30 31H C O DOUB N N 31 31H "C3'" "C2'" SING N N 32 31H N7 C8 DOUB Y N 33 31H "C2'" "O2'" SING N N 34 31H OP2 HOP2 SING N N 35 31H "C1'" "H1'" SING N N 36 31H "C2'" "H2'" SING N N 37 31H "O2'" "HO2'" SING N N 38 31H "C3'" "H3'" SING N N 39 31H "N3'" "HN3'" SING N N 40 31H "C4'" "H4'" SING N N 41 31H "C5'" "H5'" SING N N 42 31H "C5'" "H5''" SING N N 43 31H C8 H8 SING N N 44 31H N6 H61 SING N N 45 31H N6 H62 SING N N 46 31H C2 H2 SING N N 47 31H CA HA SING N N 48 31H N HN SING N N 49 31H CN HCN SING N N 50 31H CB HB2 SING N N 51 31H CB HB3 SING N N 52 31H CG HG3 SING N N 53 31H CG HG2 SING N N 54 31H CE HE1 SING N N 55 31H CE HE2 SING N N 56 31H CE HE3 SING N N 57 31H P OP3 SING N N 58 31H OP3 HOP3 SING N N 59 # 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 31H SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3NC(=O)C(NC=O)CCSC" 31H InChI InChI 1.03 "InChI=1S/C16H24N7O8PS/c1-33-3-2-8(21-7-24)15(26)22-10-9(4-30-32(27,28)29)31-16(12(10)25)23-6-20-11-13(17)18-5-19-14(11)23/h5-10,12,16,25H,2-4H2,1H3,(H,21,24)(H,22,26)(H2,17,18,19)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1" 31H InChIKey InChI 1.03 FMKRZAWRBRBXQE-GBPQWNHNSA-N 31H SMILES_CANONICAL CACTVS 3.370 "CSCC[C@H](NC=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" 31H SMILES CACTVS 3.370 "CSCC[CH](NC=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23" 31H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CSCC[C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O" 31H SMILES "OpenEye OEToolkits" 1.7.6 "CSCCC(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=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 31H "SYSTEMATIC NAME" ACDLabs 12.01 ;3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate) ; 31H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31H "Create component" 2014-05-18 RCSB 31H "Initial release" 2014-08-20 RCSB #