data_6ME
# 
_chem_comp.id                                    6ME 
_chem_comp.name                                  "(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-07 
_chem_comp.pdbx_modified_date                    2012-01-20 
_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                        178.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6ME 
_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        3R33 
_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 
6ME N1   N1   N 0 1 Y N N 1.978  -4.906 -11.005 1.395  -1.320 0.039  N1   6ME 1  
6ME C2   C2   C 0 1 Y N N 3.137  -5.158 -11.666 2.395  -0.454 0.030  C2   6ME 2  
6ME N3   N3   N 0 1 Y N N 4.021  -4.160 -11.866 2.180  0.853  -0.006 N3   6ME 3  
6ME C4   C4   C 0 1 Y N N 3.795  -2.910 -11.357 0.941  1.329  -0.037 C4   6ME 4  
6ME C5   C5   C 0 1 N N N 2.351  -1.280 -10.049 -1.534 0.989  -0.071 C5   6ME 5  
6ME C6   C6   C 0 1 N N S 1.486  -1.313 -8.791  -2.543 -0.068 0.375  C6   6ME 6  
6ME C7   C7   C 0 1 N N N 0.244  -2.179 -8.967  -2.285 -1.352 -0.423 C7   6ME 7  
6ME C8   C8   C 0 1 N N N 0.450  -3.539 -9.634  -0.959 -1.952 0.040  C8   6ME 8  
6ME C13  C13  C 0 1 N N N 1.056  0.105  -8.409  -3.964 0.430  0.104  C13  6ME 9  
6ME C4A  C4A  C 0 1 Y N N 2.633  -2.658 -10.620 -0.137 0.434  -0.029 C4A  6ME 10 
6ME C8A  C8A  C 0 1 Y N N 1.719  -3.693 -10.450 0.128  -0.912 0.014  C8A  6ME 11 
6ME NA2  NA2  N 0 1 N N N 3.389  -6.396 -12.155 3.696  -0.924 0.059  NA2  6ME 12 
6ME NA4  NA4  N 0 1 N N N 4.727  -1.930 -11.567 0.717  2.696  -0.076 NA4  6ME 13 
6ME H5   H5   H 0 1 N N N 3.312  -0.811 -9.793  -1.767 1.303  -1.088 H5   6ME 14 
6ME H5A  H5A  H 0 1 N N N 1.823  -0.692 -10.814 -1.599 1.852  0.593  H5A  6ME 15 
6ME H6   H6   H 0 1 N N N 2.100  -1.754 -7.992  -2.421 -0.265 1.441  H6   6ME 16 
6ME H7   H7   H 0 1 N N N -0.166 -2.368 -7.964  -3.092 -2.063 -0.244 H7   6ME 17 
6ME H7A  H7A  H 0 1 N N N -0.461 -1.613 -9.594  -2.233 -1.117 -1.486 H7A  6ME 18 
6ME H8   H8   H 0 1 N N N 0.479  -4.295 -8.836  -1.070 -2.331 1.056  H8   6ME 19 
6ME H8A  H8A  H 0 1 N N N -0.399 -3.703 -10.314 -0.684 -2.773 -0.622 H8A  6ME 20 
6ME H13  H13  H 0 1 N N N 0.434  0.068  -7.502  -4.085 0.618  -0.963 H13  6ME 21 
6ME H13A H13A H 0 0 N N N 1.948  0.719  -8.217  -4.681 -0.326 0.423  H13A 6ME 22 
6ME H13B H13B H 0 0 N N N 0.477  0.547  -9.233  -4.138 1.352  0.658  H13B 6ME 23 
6ME HNA2 HNA2 H 0 0 N N N 2.622  -7.001 -11.943 3.866  -1.878 0.086  HNA2 6ME 24 
6ME HNAA HNAA H 0 0 N N N 3.508  -6.345 -13.147 4.438  -0.299 0.052  HNAA 6ME 25 
6ME HNA4 HNA4 H 0 0 N N N 5.488  -2.301 -12.099 1.467  3.310  -0.080 HNA4 6ME 26 
6ME HNAB HNAB H 0 0 N N N 4.308  -1.173 -12.069 -0.191 3.038  -0.098 HNAB 6ME 27 
# 
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 
6ME C2  N1   DOUB Y N 1  
6ME N1  C8A  SING Y N 2  
6ME NA2 C2   SING N N 3  
6ME N3  C2   SING Y N 4  
6ME N3  C4   DOUB Y N 5  
6ME NA4 C4   SING N N 6  
6ME C4  C4A  SING Y N 7  
6ME C4A C5   SING N N 8  
6ME C5  C6   SING N N 9  
6ME C5  H5   SING N N 10 
6ME C5  H5A  SING N N 11 
6ME C7  C6   SING N N 12 
6ME C6  C13  SING N N 13 
6ME C6  H6   SING N N 14 
6ME C8  C7   SING N N 15 
6ME C7  H7   SING N N 16 
6ME C7  H7A  SING N N 17 
6ME C8A C8   SING N N 18 
6ME C8  H8   SING N N 19 
6ME C8  H8A  SING N N 20 
6ME C13 H13  SING N N 21 
6ME C13 H13A SING N N 22 
6ME C13 H13B SING N N 23 
6ME C4A C8A  DOUB Y N 24 
6ME NA2 HNA2 SING N N 25 
6ME NA2 HNAA SING N N 26 
6ME NA4 HNA4 SING N N 27 
6ME NA4 HNAB SING N N 28 
# 
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 
6ME SMILES           ACDLabs              12.01 "n1c2c(c(nc1N)N)CC(CC2)C"                                                                      
6ME SMILES_CANONICAL CACTVS               3.370 "C[C@H]1CCc2nc(N)nc(N)c2C1"                                                                    
6ME SMILES           CACTVS               3.370 "C[CH]1CCc2nc(N)nc(N)c2C1"                                                                     
6ME SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1CCc2c(c(nc(n2)N)N)C1"                                                                  
6ME SMILES           "OpenEye OEToolkits" 1.7.0 "CC1CCc2c(c(nc(n2)N)N)C1"                                                                      
6ME InChI            InChI                1.03  "InChI=1S/C9H14N4/c1-5-2-3-7-6(4-5)8(10)13-9(11)12-7/h5H,2-4H2,1H3,(H4,10,11,12,13)/t5-/m0/s1" 
6ME InChIKey         InChI                1.03  NQHPYDRZSXDOSD-YFKPBYRVSA-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 
6ME "SYSTEMATIC NAME" ACDLabs              12.01 "(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine" 
6ME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6ME "Create component"     2011-04-07 RCSB 
6ME "Modify aromatic_flag" 2011-06-04 RCSB 
6ME "Modify descriptor"    2011-06-04 RCSB 
# 
