data_2VY
# 
_chem_comp.id                                    2VY 
_chem_comp.name                                  "4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-28 
_chem_comp.pdbx_modified_date                    2014-09-12 
_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                        247.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2VY 
_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        4POP 
_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 
2VY CM2 CM2 C 0 1 N N N 14.684 11.636 41.838 4.809  -1.030 -1.518 CM2 2VY 1  
2VY N4A N4A N 0 1 N N N 15.097 7.628  44.468 1.838  2.384  0.054  N4A 2VY 2  
2VY CM4 CM4 C 0 1 N N N 18.312 7.197  48.386 -1.265 -1.955 1.227  CM4 2VY 3  
2VY O1  O1  O 0 1 N N N 20.826 5.538  48.241 -4.609 -1.092 -1.225 O1  2VY 4  
2VY C6  C6  C 0 1 N N N 20.575 5.311  46.889 -3.666 -1.389 -0.520 C6  2VY 5  
2VY C2  C2  C 0 1 Y N N 18.415 7.893  44.617 -1.355 1.628  0.256  C2  2VY 6  
2VY S1  S1  S 0 1 Y N N 19.638 6.695  44.676 -2.784 1.291  -0.613 S1  2VY 7  
2VY C5  C5  C 0 1 Y N N 19.653 6.354  46.304 -2.727 -0.403 -0.144 C5  2VY 8  
2VY C4  C4  C 0 1 Y N N 18.668 7.189  46.888 -1.625 -0.612 0.645  C4  2VY 9  
2VY C3  C3  C 0 1 Y N N 17.988 8.053  45.966 -0.883 0.524  0.852  C3  2VY 10 
2VY C7A C7A C 0 1 N N N 16.894 9.008  46.436 0.370  0.529  1.688  C7A 2VY 11 
2VY C4A C4A C 0 1 Y N N 15.456 8.984  44.300 2.227  1.054  0.058  C4A 2VY 12 
2VY N3A N3A N 0 1 Y N N 14.967 9.650  43.252 3.260  0.651  -0.675 N3A 2VY 13 
2VY C2A C2A C 0 1 Y N N 15.256 10.935 43.053 3.633  -0.613 -0.674 C2A 2VY 14 
2VY N1A N1A N 0 1 Y N N 16.032 11.614 43.874 3.006  -1.522 0.045  N1A 2VY 15 
2VY C6A C6A C 0 1 Y N N 16.556 11.055 44.972 1.967  -1.197 0.801  C6A 2VY 16 
2VY C5A C5A C 0 1 Y N N 16.290 9.682  45.210 1.544  0.118  0.836  C5A 2VY 17 
2VY H1  H1  H 0 1 N N N 14.071 10.928 41.260 5.725  -0.944 -0.934 H1  2VY 18 
2VY H2  H2  H 0 1 N N N 14.059 12.481 42.163 4.679  -2.064 -1.837 H2  2VY 19 
2VY H3  H3  H 0 1 N N N 15.506 12.008 41.209 4.875  -0.385 -2.394 H3  2VY 20 
2VY H4  H4  H 0 1 N N N 14.488 7.350  43.725 1.085  2.671  0.595  H4  2VY 21 
2VY H5  H5  H 0 1 N N N 15.921 7.061  44.454 2.318  3.028  -0.489 H5  2VY 22 
2VY H6  H6  H 0 1 N N N 17.513 6.466  48.577 -0.619 -2.491 0.531  H6  2VY 23 
2VY H7  H7  H 0 1 N N N 19.202 6.931  48.976 -0.741 -1.812 2.172  H7  2VY 24 
2VY H8  H8  H 0 1 N N N 17.967 8.201  48.675 -2.173 -2.532 1.398  H8  2VY 25 
2VY H10 H10 H 0 1 N N N 20.990 4.488  46.327 -3.545 -2.407 -0.180 H10 2VY 26 
2VY H12 H12 H 0 1 N N N 18.047 8.414  43.745 -0.889 2.601  0.315  H12 2VY 27 
2VY H13 H13 H 0 1 N N N 17.325 9.768  47.104 0.541  1.531  2.081  H13 2VY 28 
2VY H14 H14 H 0 1 N N N 16.116 8.447  46.973 0.259  -0.172 2.515  H14 2VY 29 
2VY H15 H15 H 0 1 N N N 17.162 11.631 45.655 1.460  -1.950 1.387  H15 2VY 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 
2VY CM2 C2A SING N N 1  
2VY C2A N3A DOUB Y N 2  
2VY C2A N1A SING Y N 3  
2VY N3A C4A SING Y N 4  
2VY N1A C6A DOUB Y N 5  
2VY C4A N4A SING N N 6  
2VY C4A C5A DOUB Y N 7  
2VY C2  S1  SING Y N 8  
2VY C2  C3  DOUB Y N 9  
2VY S1  C5  SING Y N 10 
2VY C6A C5A SING Y N 11 
2VY C5A C7A SING N N 12 
2VY C3  C7A SING N N 13 
2VY C3  C4  SING Y N 14 
2VY C5  C4  DOUB Y N 15 
2VY C5  C6  SING N N 16 
2VY C4  CM4 SING N N 17 
2VY C6  O1  DOUB N N 18 
2VY CM2 H1  SING N N 19 
2VY CM2 H2  SING N N 20 
2VY CM2 H3  SING N N 21 
2VY N4A H4  SING N N 22 
2VY N4A H5  SING N N 23 
2VY CM4 H6  SING N N 24 
2VY CM4 H7  SING N N 25 
2VY CM4 H8  SING N N 26 
2VY C6  H10 SING N N 27 
2VY C2  H12 SING N N 28 
2VY C7A H13 SING N N 29 
2VY C7A H14 SING N N 30 
2VY C6A H15 SING N N 31 
# 
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 
2VY SMILES           ACDLabs              12.01 "O=Cc1scc(c1C)Cc2c(nc(nc2)C)N"                                                                     
2VY InChI            InChI                1.03  "InChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15)" 
2VY InChIKey         InChI                1.03  NWGVSSQLYKZANM-UHFFFAOYSA-N                                                                        
2VY SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(Cc2csc(C=O)c2C)c(N)n1"                                                                     
2VY SMILES           CACTVS               3.385 "Cc1ncc(Cc2csc(C=O)c2C)c(N)n1"                                                                     
2VY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(csc1C=O)Cc2cnc(nc2N)C"                                                                       
2VY SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(csc1C=O)Cc2cnc(nc2N)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 
2VY "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde"    
2VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-thiophene-2-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2VY "Create component" 2014-02-28 RCSB 
2VY "Modify formula"   2014-03-11 RCSB 
2VY "Modify name"      2014-03-11 RCSB 
2VY "Initial release"  2014-09-17 RCSB 
# 
