data_PA7 # _chem_comp.id PA7 _chem_comp.name "N-PROPYL CARBOXYAMIDO ADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-23 _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 322.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PA7 _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 1U0Y _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 PA7 "C5'" C5* C 0 1 N N N 26.638 14.681 22.011 2.966 0.500 0.512 "C5'" PA7 1 PA7 "O5'" O5* O 0 1 N N N 27.779 15.408 22.397 2.791 1.689 0.674 "O5'" PA7 2 PA7 "N5'" N5* N 0 1 N N N 26.666 13.255 21.977 4.192 0.036 0.196 "N5'" PA7 3 PA7 C51 C51 C 0 1 N N N 26.960 12.614 20.722 5.312 0.969 0.049 C51 PA7 4 PA7 C52 C52 C 0 1 N N N 27.749 11.354 20.997 6.580 0.190 -0.309 C52 PA7 5 PA7 C53 C53 C 0 1 N N N 26.956 10.171 20.452 7.750 1.164 -0.463 C53 PA7 6 PA7 "C4'" C4* C 0 1 N N S 25.360 15.366 21.643 1.814 -0.460 0.663 "C4'" PA7 7 PA7 "O4'" O4* O 0 1 N N N 24.733 15.937 22.778 0.610 0.246 1.034 "O4'" PA7 8 PA7 "C3'" C3* C 0 1 N N S 25.508 16.490 20.626 1.455 -1.102 -0.701 "C3'" PA7 9 PA7 "O3'" O3* O 0 1 N N N 25.421 16.058 19.287 2.254 -2.260 -0.951 "O3'" PA7 10 PA7 "C2'" C2* C 0 1 N N R 24.423 17.467 21.061 -0.031 -1.489 -0.494 "C2'" PA7 11 PA7 "O2'" O2* O 0 1 N N N 23.189 17.126 20.434 -0.144 -2.869 -0.141 "O2'" PA7 12 PA7 "C1'" C1* C 0 1 N N R 24.398 17.309 22.602 -0.498 -0.594 0.670 "C1'" PA7 13 PA7 N9 N9 N 0 1 Y N N 25.360 18.244 23.248 -1.630 0.232 0.245 N9 PA7 14 PA7 C8 C8 C 0 1 Y N N 26.550 17.960 23.902 -1.564 1.505 -0.238 C8 PA7 15 PA7 N7 N7 N 0 1 Y N N 27.137 19.036 24.374 -2.759 1.937 -0.519 N7 PA7 16 PA7 C5 C5 C 0 1 Y N N 26.277 20.080 24.027 -3.666 0.972 -0.234 C5 PA7 17 PA7 C6 C6 C 0 1 Y N N 26.309 21.497 24.245 -5.064 0.871 -0.329 C6 PA7 18 PA7 N6 N6 N 0 1 N N N 27.307 22.102 24.902 -5.820 1.927 -0.808 N6 PA7 19 PA7 N1 N1 N 0 1 Y N N 25.270 22.264 23.769 -5.644 -0.263 0.052 N1 PA7 20 PA7 C2 C2 C 0 1 Y N N 24.253 21.670 23.105 -4.931 -1.276 0.509 C2 PA7 21 PA7 N3 N3 N 0 1 Y N N 24.110 20.358 22.833 -3.620 -1.226 0.615 N3 PA7 22 PA7 C4 C4 C 0 1 Y N N 25.171 19.605 23.326 -2.952 -0.136 0.254 C4 PA7 23 PA7 "H5'" H5* H 0 1 N N N 26.482 12.712 22.820 4.332 -0.915 0.066 "H5'" PA7 24 PA7 H511 1H51 H 0 0 N N N 26.044 12.420 20.116 5.466 1.503 0.986 H511 PA7 25 PA7 H512 2H51 H 0 0 N N N 27.477 13.294 20.005 5.089 1.683 -0.744 H512 PA7 26 PA7 H521 1H52 H 0 0 N N N 28.787 11.399 20.593 6.426 -0.344 -1.247 H521 PA7 27 PA7 H522 2H52 H 0 0 N N N 28.012 11.236 22.074 6.804 -0.524 0.483 H522 PA7 28 PA7 H531 1H53 H 0 0 N N N 27.537 9.241 20.654 7.904 1.698 0.475 H531 PA7 29 PA7 H532 2H53 H 0 0 N N N 25.917 10.125 20.855 8.653 0.610 -0.718 H532 PA7 30 PA7 H533 3H53 H 0 0 N N N 26.693 10.288 19.374 7.526 1.878 -1.255 H533 PA7 31 PA7 "H4'" H4* H 0 1 N N N 24.751 14.549 21.189 2.050 -1.228 1.399 "H4'" PA7 32 PA7 "H3'" H3* H 0 1 N N N 26.519 16.958 20.622 1.560 -0.377 -1.508 "H3'" PA7 33 PA7 H2 H2 H 0 1 N N N 25.513 16.759 18.652 3.163 -1.953 -1.070 H2 PA7 34 PA7 "H2'" H2* H 0 1 N N N 24.606 18.527 20.770 -0.610 -1.277 -1.393 "H2'" PA7 35 PA7 H1 H1 H 0 1 N N N 22.512 17.735 20.705 0.161 -3.378 -0.904 H1 PA7 36 PA7 "H1'" H1* H 0 1 N N N 23.422 17.563 23.077 -0.788 -1.212 1.519 "H1'" PA7 37 PA7 H8 H8 H 0 1 N N N 26.993 16.959 24.035 -0.654 2.072 -0.369 H8 PA7 38 PA7 HN61 1HN6 H 0 0 N N N 27.329 23.109 25.057 -5.385 2.749 -1.082 HN61 PA7 39 PA7 HN62 2HN6 H 0 0 N N N 28.180 21.841 24.443 -6.784 1.845 -0.868 HN62 PA7 40 PA7 H3 H3 H 0 1 N N N 23.447 22.331 22.743 -5.443 -2.179 0.808 H3 PA7 41 # 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 PA7 "C5'" "O5'" DOUB N N 1 PA7 "C5'" "N5'" SING N N 2 PA7 "C5'" "C4'" SING N N 3 PA7 "N5'" C51 SING N N 4 PA7 "N5'" "H5'" SING N N 5 PA7 C51 C52 SING N N 6 PA7 C51 H511 SING N N 7 PA7 C51 H512 SING N N 8 PA7 C52 C53 SING N N 9 PA7 C52 H521 SING N N 10 PA7 C52 H522 SING N N 11 PA7 C53 H531 SING N N 12 PA7 C53 H532 SING N N 13 PA7 C53 H533 SING N N 14 PA7 "C4'" "O4'" SING N N 15 PA7 "C4'" "C3'" SING N N 16 PA7 "C4'" "H4'" SING N N 17 PA7 "O4'" "C1'" SING N N 18 PA7 "C3'" "O3'" SING N N 19 PA7 "C3'" "C2'" SING N N 20 PA7 "C3'" "H3'" SING N N 21 PA7 "O3'" H2 SING N N 22 PA7 "C2'" "O2'" SING N N 23 PA7 "C2'" "C1'" SING N N 24 PA7 "C2'" "H2'" SING N N 25 PA7 "O2'" H1 SING N N 26 PA7 "C1'" N9 SING N N 27 PA7 "C1'" "H1'" SING N N 28 PA7 N9 C8 SING Y N 29 PA7 N9 C4 SING Y N 30 PA7 C8 N7 DOUB Y N 31 PA7 C8 H8 SING N N 32 PA7 N7 C5 SING Y N 33 PA7 C5 C6 SING Y N 34 PA7 C5 C4 DOUB Y N 35 PA7 C6 N6 SING N N 36 PA7 C6 N1 DOUB Y N 37 PA7 N6 HN61 SING N N 38 PA7 N6 HN62 SING N N 39 PA7 N1 C2 SING Y N 40 PA7 C2 N3 DOUB Y N 41 PA7 C2 H3 SING N N 42 PA7 N3 C4 SING Y N 43 # 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 PA7 SMILES ACDLabs 10.04 "O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O" PA7 SMILES_CANONICAL CACTVS 3.341 "CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" PA7 SMILES CACTVS 3.341 "CCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" PA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" PA7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O" PA7 InChI InChI 1.03 "InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1" PA7 InChIKey InChI 1.03 UQGKLARJCHZHSS-QRIDJOKKSA-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 PA7 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name)" PA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyl-oxolane-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PA7 "Create component" 2004-07-23 RCSB PA7 "Modify descriptor" 2011-06-04 RCSB #