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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h10H2 
YF3 InChIKey         InChI                1.02b BGGAKPFEDJLRDQ-GIMVELNWCC                                                                          
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                                                                             
# 
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       
# 
