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 #