data_YF3 # _chem_comp.id YF3 _chem_comp.name "2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-01 _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 212.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YF3 _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 1T9A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 YF3 "N1'" "N1'" N 0 1 Y N N 18.263 118.587 49.162 1.324 0.787 2.380 "N1'" YF3 1 YF3 "C2'" "C2'" C 0 1 Y N N 17.935 117.842 47.905 0.726 0.232 3.415 "C2'" YF3 2 YF3 CM2 CM2 C 0 1 N N N 16.974 116.750 47.785 1.346 0.374 4.782 CM2 YF3 3 YF3 "N3'" "N3'" N 0 1 Y N N 18.670 118.281 46.706 -0.397 -0.443 3.289 "N3'" YF3 4 YF3 "C4'" "C4'" C 0 1 Y N N 19.684 119.409 46.751 -0.974 -0.584 2.099 "C4'" YF3 5 YF3 "N4'" "N4'" N 0 1 N N N 20.307 119.739 45.596 -2.156 -1.295 1.970 "N4'" YF3 6 YF3 "C5'" "C5'" C 0 1 Y N N 19.971 120.146 48.137 -0.363 -0.013 0.980 "C5'" YF3 7 YF3 "C6'" "C6'" C 0 1 Y N N 19.254 119.706 49.270 0.813 0.686 1.161 "C6'" YF3 8 YF3 "C7'" "C7'" C 0 1 N N N 20.858 121.188 48.358 -0.977 -0.151 -0.388 "C7'" YF3 9 YF3 N3 N3 N 0 1 N N N 21.802 121.584 47.341 -0.138 0.544 -1.373 N3 YF3 10 YF3 C4 C4 C 0 1 N N S 22.945 121.334 46.683 -0.789 0.371 -2.679 C4 YF3 11 YF3 CM4 CM4 C 0 1 N N N 23.019 121.496 45.149 -1.768 1.523 -2.917 CM4 YF3 12 YF3 S1 S1 S 0 1 N N N 24.091 119.854 49.229 1.432 -0.997 -3.499 S1 YF3 13 YF3 C2 C2 C 0 1 N N N 23.898 120.926 47.826 0.271 0.368 -3.781 C2 YF3 14 YF3 HM21 1HM2 H 0 0 N N N 16.007 117.135 48.185 0.959 1.271 5.264 HM21 YF3 15 YF3 HM22 2HM2 H 0 0 N N N 16.730 116.195 46.849 1.098 -0.498 5.385 HM22 YF3 16 YF3 HM23 3HM2 H 0 0 N N N 17.272 115.983 48.538 2.429 0.453 4.683 HM23 YF3 17 YF3 "H4'1" "1H4'" H 0 0 N N N 19.607 119.944 44.883 -2.569 -1.695 2.751 "H4'1" YF3 18 YF3 "H4'2" "2H4'" H 0 0 N N N 20.989 120.497 45.626 -2.570 -1.393 1.098 "H4'2" YF3 19 YF3 "H6'" "H6'" H 0 1 N N N 19.464 120.226 50.220 1.311 1.144 0.320 "H6'" YF3 20 YF3 "H7'1" "1H7'" H 0 0 N N N 21.426 120.969 49.292 -1.975 0.287 -0.386 "H7'1" YF3 21 YF3 "H7'2" "2H7'" H 0 0 N N N 20.270 122.088 48.655 -1.046 -1.207 -0.651 "H7'2" YF3 22 YF3 HN3 HN3 H 0 1 N N N 22.000 122.532 47.660 0.735 0.042 -1.416 HN3 YF3 23 YF3 H4 H4 H 0 1 N N N 23.630 121.236 45.808 -1.331 -0.574 -2.693 H4 YF3 24 YF3 HM41 1HM4 H 0 0 N N N 22.686 122.528 44.891 -1.226 2.469 -2.903 HM41 YF3 25 YF3 HM42 2HM4 H 0 0 N N N 23.968 121.288 44.602 -2.251 1.395 -3.886 HM42 YF3 26 YF3 HM43 3HM4 H 0 0 N N N 22.211 120.877 44.693 -2.524 1.525 -2.132 HM43 YF3 27 YF3 HS1 HS1 H 0 1 N N N 24.678 119.603 49.933 2.256 -0.824 -4.547 HS1 YF3 28 YF3 H21 1H2 H 0 1 N N N 24.085 121.918 48.300 -0.211 0.239 -4.750 H21 YF3 29 YF3 H22 2H2 H 0 1 N N N 24.815 120.669 47.246 0.813 1.313 -3.767 H22 YF3 30 # 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 YF3 "N1'" "C2'" DOUB Y N 1 YF3 "N1'" "C6'" SING Y N 2 YF3 "C2'" CM2 SING N N 3 YF3 "C2'" "N3'" SING Y N 4 YF3 CM2 HM21 SING N N 5 YF3 CM2 HM22 SING N N 6 YF3 CM2 HM23 SING N N 7 YF3 "N3'" "C4'" DOUB Y N 8 YF3 "C4'" "N4'" SING N N 9 YF3 "C4'" "C5'" SING Y N 10 YF3 "N4'" "H4'1" SING N N 11 YF3 "N4'" "H4'2" SING N N 12 YF3 "C5'" "C6'" DOUB Y N 13 YF3 "C5'" "C7'" SING N N 14 YF3 "C6'" "H6'" SING N N 15 YF3 "C7'" N3 SING N N 16 YF3 "C7'" "H7'1" SING N N 17 YF3 "C7'" "H7'2" SING N N 18 YF3 N3 C4 SING N N 19 YF3 N3 HN3 SING N N 20 YF3 C4 CM4 SING N N 21 YF3 C4 C2 SING N N 22 YF3 C4 H4 SING N N 23 YF3 CM4 HM41 SING N N 24 YF3 CM4 HM42 SING N N 25 YF3 CM4 HM43 SING N N 26 YF3 S1 C2 SING N N 27 YF3 S1 HS1 SING N N 28 YF3 C2 H21 SING N N 29 YF3 C2 H22 SING N N 30 # 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 YF3 SMILES ACDLabs 10.04 "n1c(N)c(cnc1C)CNC(C)CS" YF3 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CS)NCc1cnc(C)nc1N" YF3 SMILES CACTVS 3.341 "C[CH](CS)NCc1cnc(C)nc1N" YF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CNC(C)CS" YF3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)CNC(C)CS" YF3 InChI InChI 1.03 "InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)" YF3 InChIKey InChI 1.03 BGGAKPFEDJLRDQ-UHFFFAOYSA-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 YF3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol" YF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]propane-1-thiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YF3 "Create component" 2004-07-01 PDBJ YF3 "Modify descriptor" 2011-06-04 RCSB #