data_7A6 # _chem_comp.id 7A6 _chem_comp.name "(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-20 _chem_comp.pdbx_modified_date 2017-10-06 _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 323.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7A6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TC6 _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 7A6 "O3'" O1 O 0 1 N N N 62.443 17.546 32.510 1.119 -3.606 0.073 "O3'" 7A6 1 7A6 "C3'" C1 C 0 1 N N R 61.535 17.654 31.403 1.167 -2.345 -0.596 "C3'" 7A6 2 7A6 "C4'" C2 C 0 1 N N S 60.925 16.293 31.131 1.864 -1.296 0.289 "C4'" 7A6 3 7A6 "C5'" C3 C 0 1 N N N 59.469 16.442 30.675 3.100 -0.747 -0.427 "C5'" 7A6 4 7A6 "S5'" S1 S 0 1 N N N 58.900 14.980 29.847 3.993 0.377 0.683 "S5'" 7A6 5 7A6 CS C4 C 0 1 N N N 57.900 14.112 30.972 5.400 0.915 -0.327 CS 7A6 6 7A6 "C2'" C5 C 0 1 N N S 62.233 18.058 30.095 -0.263 -1.802 -0.821 "C2'" 7A6 7 7A6 "O2'" O2 O 0 1 N N N 63.577 18.526 30.278 -1.220 -2.862 -0.770 "O2'" 7A6 8 7A6 "C1'" C6 C 0 1 N N S 62.208 16.834 29.163 -0.456 -0.831 0.371 "C1'" 7A6 9 7A6 "N4'" N1 N 0 1 N N N 61.793 15.720 30.064 0.888 -0.209 0.524 "N4'" 7A6 10 7A6 C9 C7 C 0 1 Y N N 61.359 16.909 27.928 -1.492 0.214 0.046 C9 7A6 11 7A6 C4 C8 C 0 1 Y N N 60.689 18.076 27.363 -2.928 0.116 0.285 C4 7A6 12 7A6 C5 C9 C 0 1 Y N N 60.028 17.552 26.167 -3.480 1.323 -0.178 C5 7A6 13 7A6 N7 N2 N 0 1 Y N N 60.298 16.218 26.063 -2.445 2.088 -0.661 N7 7A6 14 7A6 C8 C10 C 0 1 Y N N 61.083 15.819 27.110 -1.266 1.417 -0.516 C8 7A6 15 7A6 N3 N3 N 0 1 Y N N 60.615 19.365 27.744 -3.735 -0.811 0.809 N3 7A6 16 7A6 C2 C11 C 0 1 Y N N 59.896 20.206 26.980 -5.030 -0.597 0.890 C2 7A6 17 7A6 N1 N4 N 0 1 Y N N 59.251 19.813 25.863 -5.589 0.523 0.467 N1 7A6 18 7A6 C6 C12 C 0 1 Y N N 59.265 18.542 25.394 -4.864 1.500 -0.069 C6 7A6 19 7A6 N6 N5 N 0 1 N N N 58.603 18.202 24.261 -5.465 2.668 -0.509 N6 7A6 20 7A6 C1 C13 C 0 1 N N N 58.791 13.448 32.001 6.266 1.884 0.480 C1 7A6 21 7A6 C3 C14 C 0 1 N N N 58.237 12.074 32.253 7.453 2.339 -0.372 C3 7A6 22 7A6 H1 H1 H 0 1 N N N 61.963 17.295 33.290 0.672 -4.301 -0.428 H1 7A6 23 7A6 H2 H2 H 0 1 N N N 60.736 18.377 31.626 1.689 -2.443 -1.549 H2 7A6 24 7A6 H3 H3 H 0 1 N N N 60.970 15.671 32.037 2.155 -1.745 1.239 H3 7A6 25 7A6 H4 H4 H 0 1 N N N 59.395 17.296 29.986 3.752 -1.572 -0.710 H4 7A6 26 7A6 H5 H5 H 0 1 N N N 58.835 16.625 31.555 2.791 -0.205 -1.321 H5 7A6 27 7A6 H6 H6 H 0 1 N N N 57.213 14.811 31.472 5.995 0.048 -0.613 H6 7A6 28 7A6 H7 H7 H 0 1 N N N 57.319 13.347 30.437 5.033 1.416 -1.224 H7 7A6 29 7A6 H8 H8 H 0 1 N N N 61.635 18.852 29.625 -0.329 -1.270 -1.770 H8 7A6 30 7A6 H9 H9 H 0 1 N N N 63.574 19.281 30.855 -1.094 -3.539 -1.449 H9 7A6 31 7A6 H10 H10 H 0 1 N N N 63.244 16.643 28.846 -0.730 -1.379 1.272 H10 7A6 32 7A6 H11 H11 H 0 1 N N N 61.284 15.034 29.544 1.017 0.541 -0.139 H11 7A6 33 7A6 H13 H13 H 0 1 N N N 59.971 15.621 25.330 -2.538 2.974 -1.045 H13 7A6 34 7A6 H14 H14 H 0 1 N N N 61.435 14.811 27.276 -0.298 1.791 -0.813 H14 7A6 35 7A6 H15 H15 H 0 1 N N N 59.832 21.243 27.274 -5.658 -1.364 1.318 H15 7A6 36 7A6 H16 H16 H 0 1 N N N 58.149 19.009 23.885 -6.425 2.780 -0.427 H16 7A6 37 7A6 H17 H17 H 0 1 N N N 59.252 17.842 23.591 -4.926 3.374 -0.898 H17 7A6 38 7A6 H18 H18 H 0 1 N N N 59.819 13.375 31.617 5.671 2.752 0.766 H18 7A6 39 7A6 H19 H19 H 0 1 N N N 58.789 14.032 32.933 6.632 1.384 1.376 H19 7A6 40 7A6 H20 H20 H 0 1 N N N 58.860 11.558 32.998 8.069 3.029 0.203 H20 7A6 41 7A6 H21 H21 H 0 1 N N N 57.207 12.158 32.631 8.048 1.471 -0.658 H21 7A6 42 7A6 H22 H22 H 0 1 N N N 58.238 11.501 31.314 7.086 2.839 -1.269 H22 7A6 43 # 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 7A6 N6 C6 SING N N 1 7A6 C6 N1 DOUB Y N 2 7A6 C6 C5 SING Y N 3 7A6 N1 C2 SING Y N 4 7A6 N7 C5 SING Y N 5 7A6 N7 C8 SING Y N 6 7A6 C5 C4 DOUB Y N 7 7A6 C2 N3 DOUB Y N 8 7A6 C8 C9 DOUB Y N 9 7A6 C4 N3 SING Y N 10 7A6 C4 C9 SING Y N 11 7A6 C9 "C1'" SING N N 12 7A6 "C1'" "N4'" SING N N 13 7A6 "C1'" "C2'" SING N N 14 7A6 "S5'" "C5'" SING N N 15 7A6 "S5'" CS SING N N 16 7A6 "N4'" "C4'" SING N N 17 7A6 "C2'" "O2'" SING N N 18 7A6 "C2'" "C3'" SING N N 19 7A6 "C5'" "C4'" SING N N 20 7A6 CS C1 SING N N 21 7A6 "C4'" "C3'" SING N N 22 7A6 "C3'" "O3'" SING N N 23 7A6 C1 C3 SING N N 24 7A6 "O3'" H1 SING N N 25 7A6 "C3'" H2 SING N N 26 7A6 "C4'" H3 SING N N 27 7A6 "C5'" H4 SING N N 28 7A6 "C5'" H5 SING N N 29 7A6 CS H6 SING N N 30 7A6 CS H7 SING N N 31 7A6 "C2'" H8 SING N N 32 7A6 "O2'" H9 SING N N 33 7A6 "C1'" H10 SING N N 34 7A6 "N4'" H11 SING N N 35 7A6 N7 H13 SING N N 36 7A6 C8 H14 SING N N 37 7A6 C2 H15 SING N N 38 7A6 N6 H16 SING N N 39 7A6 N6 H17 SING N N 40 7A6 C1 H18 SING N N 41 7A6 C1 H19 SING N N 42 7A6 C3 H20 SING N N 43 7A6 C3 H21 SING N N 44 7A6 C3 H22 SING N N 45 # 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 7A6 SMILES ACDLabs 12.01 "OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N" 7A6 InChI InChI 1.03 "InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1" 7A6 InChIKey InChI 1.03 SMSLFFRQRVMFGA-LGOOBZPGSA-N 7A6 SMILES_CANONICAL CACTVS 3.385 "CCCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23" 7A6 SMILES CACTVS 3.385 "CCCSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)ncnc23" 7A6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2ncnc3N)O)O" 7A6 SMILES "OpenEye OEToolkits" 2.0.6 "CCCSCC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)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 7A6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol" 7A6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S},4~{R},5~{S})-2-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7A6 "Create component" 2016-09-20 RCSB 7A6 "Initial release" 2017-10-11 RCSB #