data_4F0 # _chem_comp.id 4F0 _chem_comp.name "(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-13 _chem_comp.pdbx_modified_date 2015-08-21 _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 293.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F0 _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 4YML _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 4F0 C2 C1 C 0 1 Y N N -25.043 2.500 -21.942 3.342 -2.454 0.284 C2 4F0 1 4F0 C4 C2 C 0 1 Y N N -23.199 1.302 -22.589 2.501 -0.432 -0.419 C4 4F0 2 4F0 C5 C3 C 0 1 Y N N -22.456 2.522 -22.897 3.696 0.193 -0.022 C5 4F0 3 4F0 C6 C4 C 0 1 Y N N -23.164 3.781 -22.624 4.703 -0.604 0.535 C6 4F0 4 4F0 CS5 C5 C 0 1 N N N -26.783 -0.572 -28.436 -5.936 -2.291 0.640 CS5 4F0 5 4F0 S S1 S 0 1 N N N -26.186 -0.427 -26.788 -5.010 -1.161 -0.436 S 4F0 6 4F0 "C5'" C6 C 0 1 N N N -25.785 -1.996 -26.045 -3.936 -0.277 0.729 "C5'" 4F0 7 4F0 "C4'" C7 C 0 1 N N R -25.016 -1.810 -24.737 -3.076 0.731 -0.035 "C4'" 4F0 8 4F0 "C1'" C8 C 0 1 N N N -23.678 -1.186 -25.036 -2.039 -0.003 -0.906 "C1'" 4F0 9 4F0 "N1'" N1 N 0 1 N N N -22.744 -1.867 -24.142 -0.701 0.392 -0.414 "N1'" 4F0 10 4F0 C10 C9 C 0 1 N N N -22.697 -1.262 -22.792 0.265 0.467 -1.518 C10 4F0 11 4F0 C9 C10 C 0 1 Y N N -22.330 0.189 -22.911 1.655 0.627 -0.959 C9 4F0 12 4F0 C8 C11 C 0 1 Y N N -21.146 0.772 -23.369 2.351 1.776 -0.863 C8 4F0 13 4F0 N7 N2 N 0 1 Y N N -21.229 2.141 -23.350 3.571 1.533 -0.304 N7 4F0 14 4F0 N6 N3 N 0 1 N N N -22.582 4.992 -22.855 5.902 -0.044 0.945 N6 4F0 15 4F0 N1 N4 N 0 1 Y N N -24.441 3.687 -22.171 4.482 -1.908 0.666 N1 4F0 16 4F0 N3 N5 N 0 1 Y N N -24.472 1.300 -22.132 2.367 -1.750 -0.249 N3 4F0 17 4F0 "C2'" C12 C 0 1 N N N -23.208 -3.262 -24.067 -0.881 1.720 0.226 "C2'" 4F0 18 4F0 "C3'" C13 C 0 1 N N S -24.711 -3.116 -23.993 -2.244 1.583 0.951 "C3'" 4F0 19 4F0 "O3'" O1 O 0 1 N N N -25.090 -3.058 -22.603 -2.845 2.865 1.144 "O3'" 4F0 20 4F0 H1 H1 H 0 1 N N N -26.060 2.517 -21.579 3.206 -3.518 0.410 H1 4F0 21 4F0 H2 H2 H 0 1 N N N -27.010 0.428 -28.833 -6.499 -1.714 1.373 H2 4F0 22 4F0 H3 H3 H 0 1 N N N -26.016 -1.050 -29.063 -6.624 -2.883 0.037 H3 4F0 23 4F0 H4 H4 H 0 1 N N N -27.696 -1.185 -28.442 -5.241 -2.954 1.155 H4 4F0 24 4F0 H5 H5 H 0 1 N N N -26.717 -2.543 -25.838 -4.549 0.249 1.460 H5 4F0 25 4F0 H6 H6 H 0 1 N N N -25.166 -2.576 -26.745 -3.291 -0.990 1.242 H6 4F0 26 4F0 H7 H7 H 0 1 N N N -25.589 -1.145 -24.074 -3.704 1.373 -0.652 H7 4F0 27 4F0 H8 H8 H 0 1 N N N -23.399 -1.351 -26.087 -2.168 -1.081 -0.808 H8 4F0 28 4F0 H9 H9 H 0 1 N N N -23.698 -0.106 -24.827 -2.154 0.294 -1.949 H9 4F0 29 4F0 H11 H11 H 0 1 N N N -23.683 -1.354 -22.314 0.214 -0.449 -2.108 H11 4F0 30 4F0 H12 H12 H 0 1 N N N -21.944 -1.783 -22.182 0.027 1.321 -2.152 H12 4F0 31 4F0 H13 H13 H 0 1 N N N -20.279 0.217 -23.695 1.995 2.745 -1.180 H13 4F0 32 4F0 H14 H14 H 0 1 N N N -20.499 2.765 -23.627 4.249 2.205 -0.132 H14 4F0 33 4F0 H15 H15 H 0 1 N N N -23.232 5.721 -22.641 6.051 0.909 0.847 H15 4F0 34 4F0 H16 H16 H 0 1 N N N -21.771 5.088 -22.277 6.593 -0.606 1.329 H16 4F0 35 4F0 H17 H17 H 0 1 N N N -22.909 -3.827 -24.962 -0.082 1.913 0.942 H17 4F0 36 4F0 H18 H18 H 0 1 N N N -22.815 -3.762 -23.170 -0.924 2.508 -0.527 H18 4F0 37 4F0 H19 H19 H 0 1 N N N -25.199 -3.959 -24.503 -2.124 1.064 1.902 H19 4F0 38 4F0 H20 H20 H 0 1 N N N -24.884 -3.885 -22.183 -2.362 3.438 1.755 H20 4F0 39 # 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 4F0 CS5 S SING N N 1 4F0 S "C5'" SING N N 2 4F0 "C5'" "C4'" SING N N 3 4F0 "C1'" "C4'" SING N N 4 4F0 "C1'" "N1'" SING N N 5 4F0 "C4'" "C3'" SING N N 6 4F0 "N1'" "C2'" SING N N 7 4F0 "N1'" C10 SING N N 8 4F0 "C2'" "C3'" SING N N 9 4F0 "C3'" "O3'" SING N N 10 4F0 C8 N7 SING Y N 11 4F0 C8 C9 DOUB Y N 12 4F0 N7 C5 SING Y N 13 4F0 C9 C10 SING N N 14 4F0 C9 C4 SING Y N 15 4F0 C5 C6 DOUB Y N 16 4F0 C5 C4 SING Y N 17 4F0 N6 C6 SING N N 18 4F0 C6 N1 SING Y N 19 4F0 C4 N3 DOUB Y N 20 4F0 N1 C2 DOUB Y N 21 4F0 N3 C2 SING Y N 22 4F0 C2 H1 SING N N 23 4F0 CS5 H2 SING N N 24 4F0 CS5 H3 SING N N 25 4F0 CS5 H4 SING N N 26 4F0 "C5'" H5 SING N N 27 4F0 "C5'" H6 SING N N 28 4F0 "C4'" H7 SING N N 29 4F0 "C1'" H8 SING N N 30 4F0 "C1'" H9 SING N N 31 4F0 C10 H11 SING N N 32 4F0 C10 H12 SING N N 33 4F0 C8 H13 SING N N 34 4F0 N7 H14 SING N N 35 4F0 N6 H15 SING N N 36 4F0 N6 H16 SING N N 37 4F0 "C2'" H17 SING N N 38 4F0 "C2'" H18 SING N N 39 4F0 "C3'" H19 SING N N 40 4F0 "O3'" H20 SING N N 41 # 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 4F0 SMILES ACDLabs 12.01 "c1nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N" 4F0 InChI InChI 1.03 "InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1" 4F0 InChIKey InChI 1.03 NTHMDFGHOCNNOE-VHSXEESVSA-N 4F0 SMILES_CANONICAL CACTVS 3.385 "CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23" 4F0 SMILES CACTVS 3.385 "CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23" 4F0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c2ncnc3N" 4F0 SMILES "OpenEye OEToolkits" 1.9.2 "CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N" # 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 4F0 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol" 4F0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4F0 "Create component" 2015-03-13 RCSB 4F0 "Initial release" 2015-08-26 RCSB #