data_YF4
# 
_chem_comp.id                                    YF4 
_chem_comp.name                                  5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRIMIDIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N4" 
_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                        180.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YF4 
_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 
YF4 "N1'"  "N1'"  N 0 1 Y N N 3.615  105.548 52.580 1.491  0.160  -1.700 "N1'"  YF4 1  
YF4 "C2'"  "C2'"  C 0 1 Y N N 3.793  106.415 53.742 0.663  0.071  -2.721 "C2'"  YF4 2  
YF4 CM2    CM2    C 0 1 N N N 4.908  107.390 53.804 1.223  0.063  -4.120 CM2    YF4 3  
YF4 "N3'"  "N3'"  N 0 1 Y N N 2.938  106.354 54.807 -0.640 -0.010 -2.553 "N3'"  YF4 4  
YF4 "C4'"  "C4'"  C 0 1 Y N N 1.836  105.428 54.796 -1.168 -0.010 -1.332 "C4'"  YF4 5  
YF4 "N4'"  "N4'"  N 0 1 N N N 1.083  105.495 55.926 -2.540 -0.096 -1.159 "N4'"  YF4 6  
YF4 "C5'"  "C5'"  C 0 1 Y N N 1.510  104.450 53.640 -0.319 0.088  -0.228 "C5'"  YF4 7  
YF4 "C6'"  "C6'"  C 0 1 Y N N 2.501  104.580 52.515 1.040  0.171  -0.453 "C6'"  YF4 8  
YF4 "C7'"  "C7'"  C 0 1 N N N 0.343  103.493 53.649 -0.872 0.097  1.173  "C7'"  YF4 9  
YF4 CM4    CM4    C 0 1 N N N -1.404 102.602 57.310 0.784  0.445  4.492  CM4    YF4 10 
YF4 C4     C4     C 0 1 N N N -0.818 103.028 55.952 -0.322 0.460  3.436  C4     YF4 11 
YF4 N3     N3     N 0 1 N N N 0.162  102.635 54.816 0.235  0.062  2.136  N3     YF4 12 
YF4 C2     C2     C 0 1 N N N 0.942  101.435 54.802 0.640  -1.344 2.263  C2     YF4 13 
YF4 HM21   1HM2   H 0 0 N N N 4.855  108.035 52.896 1.426  -0.963 -4.424 HM21   YF4 14 
YF4 HM22   2HM2   H 0 0 N N N 5.044  108.052 54.691 0.500  0.507  -4.804 HM22   YF4 15 
YF4 HM23   3HM2   H 0 0 N N N 5.861  106.837 53.636 2.148  0.639  -4.145 HM23   YF4 16 
YF4 "H4'1" "1H4'" H 0 0 N N N 0.759  106.448 56.094 -3.124 -0.157 -1.931 "H4'1" YF4 17 
YF4 "H4'2" "2H4'" H 0 0 N N N 0.302  104.839 55.918 -2.917 -0.096 -0.265 "H4'2" YF4 18 
YF4 "H6'"  "H6'"  H 0 1 N N N 2.408  103.947 51.616 1.728  0.245  0.375  "H6'"  YF4 19 
YF4 "H7'1" "1H7'" H 0 0 N N N 0.386  102.858 52.734 -1.508 -0.775 1.318  "H7'1" YF4 20 
YF4 "H7'2" "2H7'" H 0 0 N N N -0.597 104.064 53.468 -1.458 1.003  1.326  "H7'2" YF4 21 
YF4 HM41   1HM4   H 0 0 N N N -0.467 102.453 57.896 0.370  0.740  5.456  HM41   YF4 22 
YF4 HM42   2HM4   H 0 0 N N N -2.109 102.885 58.127 1.201  -0.559 4.567  HM42   YF4 23 
YF4 HM43   3HM4   H 0 0 N N N -1.790 101.588 57.053 1.570  1.143  4.205  HM43   YF4 24 
YF4 H41    1H4    H 0 1 N N N -0.432 104.042 56.209 -1.107 -0.238 3.723  H41    YF4 25 
YF4 H42    2H4    H 0 1 N N N -1.755 103.177 55.367 -0.738 1.464  3.360  H42    YF4 26 
YF4 H21    1H2    H 0 1 N N N 2.022  101.677 54.663 0.952  -1.721 1.289  H21    YF4 27 
YF4 H22    2H2    H 0 1 N N N 0.804  100.780 55.693 1.470  -1.421 2.965  H22    YF4 28 
YF4 H23    3H2    H 0 1 N N N 0.751  100.860 53.866 -0.200 -1.932 2.629  H23    YF4 29 
# 
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 
YF4 "N1'" "C2'"  DOUB Y N 1  
YF4 "N1'" "C6'"  SING Y N 2  
YF4 "C2'" CM2    SING N N 3  
YF4 "C2'" "N3'"  SING Y N 4  
YF4 CM2   HM21   SING N N 5  
YF4 CM2   HM22   SING N N 6  
YF4 CM2   HM23   SING N N 7  
YF4 "N3'" "C4'"  DOUB Y N 8  
YF4 "C4'" "N4'"  SING N N 9  
YF4 "C4'" "C5'"  SING Y N 10 
YF4 "N4'" "H4'1" SING N N 11 
YF4 "N4'" "H4'2" SING N N 12 
YF4 "C5'" "C6'"  DOUB Y N 13 
YF4 "C5'" "C7'"  SING N N 14 
YF4 "C6'" "H6'"  SING N N 15 
YF4 "C7'" N3     SING N N 16 
YF4 "C7'" "H7'1" SING N N 17 
YF4 "C7'" "H7'2" SING N N 18 
YF4 CM4   C4     SING N N 19 
YF4 CM4   HM41   SING N N 20 
YF4 CM4   HM42   SING N N 21 
YF4 CM4   HM43   SING N N 22 
YF4 C4    N3     SING N N 23 
YF4 C4    H41    SING N N 24 
YF4 C4    H42    SING N N 25 
YF4 N3    C2     SING N N 26 
YF4 C2    H21    SING N N 27 
YF4 C2    H22    SING N N 28 
YF4 C2    H23    SING N N 29 
# 
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 
YF4 SMILES           ACDLabs              10.04 n1c(N)c(cnc1C)CN(CC)C                                                                  
YF4 InChI            InChI                1.02b InChI=1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)/f/h10H2 
YF4 InChIKey         InChI                1.02b UMZINNCUCWRLDQ-GIMVELNWCO                                                              
YF4 SMILES_CANONICAL CACTVS               3.341 CCN(C)Cc1cnc(C)nc1N                                                                    
YF4 SMILES           CACTVS               3.341 CCN(C)Cc1cnc(C)nc1N                                                                    
YF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(C)Cc1cnc(nc1N)C                                                                    
YF4 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(C)Cc1cnc(nc1N)C                                                                    
# 
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 
YF4 "SYSTEMATIC NAME" ACDLabs              10.04 5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine  
YF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(ethyl-methyl-amino)methyl]-2-methyl-pyrimidin-4-amine 
# 
