data_21X # _chem_comp.id 21X _chem_comp.name "N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-22 _chem_comp.pdbx_modified_date 2013-08-30 _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 314.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21X _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 4MCC _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 21X C1 C1 C 0 1 Y N N 0.136 33.544 5.294 -4.832 0.156 1.203 C1 21X 1 21X C5 C5 C 0 1 Y N N -1.817 33.731 3.945 -4.838 0.147 -1.191 C5 21X 2 21X C2 C2 C 0 1 Y N N 0.541 34.805 4.893 -3.591 -0.453 1.203 C2 21X 3 21X C4 C4 C 0 1 Y N N -1.405 34.982 3.540 -3.594 -0.457 -1.192 C4 21X 4 21X C14 C14 C 0 1 Y N N 2.737 36.822 -0.653 1.503 1.599 0.006 C14 21X 5 21X C17 C17 C 0 1 Y N N 3.994 36.151 1.162 3.198 -0.025 0.004 C17 21X 6 21X C13 C13 C 0 1 Y N N 2.720 36.648 0.719 1.772 0.287 0.005 C13 21X 7 21X C6 C6 C 0 1 Y N N -1.046 33.003 4.821 -5.457 0.454 0.006 C6 21X 8 21X C3 C3 C 0 1 Y N N -0.224 35.530 4.000 -2.972 -0.760 0.005 C3 21X 9 21X C16 C16 C 0 1 Y N N 4.900 35.995 0.122 3.967 1.130 -0.005 C16 21X 10 21X C21 C21 C 0 1 N N N 6.590 35.258 1.380 5.913 -0.123 -0.016 C21 21X 11 21X C18 C18 C 0 1 N N N 4.468 35.809 2.490 3.872 -1.281 0.002 C18 21X 12 21X C11 C11 C 0 1 N N N 1.468 36.962 1.412 0.725 -0.746 0.004 C11 21X 13 21X C7 C7 C 0 1 N N N -1.483 31.629 5.225 -6.812 1.112 0.007 C7 21X 14 21X C9 C9 C 0 1 N N N 0.201 36.890 3.523 -1.617 -1.418 0.005 C9 21X 15 21X N22 N22 N 0 1 N N N 6.192 35.560 0.176 5.314 1.031 -0.015 N22 21X 16 21X N20 N20 N 0 1 N N N 5.794 35.372 2.509 5.220 -1.290 0.002 N20 21X 17 21X N8 N8 N 0 1 N N N -2.216 31.597 6.473 -7.858 0.081 0.014 N8 21X 18 21X N10 N10 N 0 1 N N N 1.427 36.834 2.750 -0.574 -0.389 0.005 N10 21X 19 21X O19 O19 O 0 1 N N N 3.778 35.889 3.500 3.243 -2.325 0.002 O19 21X 20 21X O12 O12 O 0 1 N N N 0.511 37.334 0.745 1.033 -1.923 0.004 O12 21X 21 21X S15 S15 S 0 1 Y N N 4.225 36.423 -1.402 2.919 2.541 -0.001 S15 21X 22 21X H1 H1 H 0 1 N N N 0.747 32.978 5.981 -5.315 0.396 2.139 H1 21X 23 21X H2 H2 H 0 1 N N N -2.745 33.322 3.575 -5.326 0.379 -2.126 H2 21X 24 21X H3 H3 H 0 1 N N N 1.458 35.224 5.280 -3.105 -0.689 2.138 H3 21X 25 21X H4 H4 H 0 1 N N N -2.017 35.544 2.850 -3.111 -0.697 -2.127 H4 21X 26 21X H5 H5 H 0 1 N N N 1.882 37.180 -1.207 0.505 2.010 0.007 H5 21X 27 21X H6 H6 H 0 1 N N N 7.600 34.897 1.505 6.992 -0.154 -0.016 H6 21X 28 21X H7 H7 H 0 1 N N N -2.128 31.222 4.432 -6.912 1.737 0.895 H7 21X 29 21X H8 H8 H 0 1 N N N -0.589 30.997 5.331 -6.917 1.730 -0.885 H8 21X 30 21X H9 H9 H 0 1 N N N 0.361 37.539 4.397 -1.514 -2.039 0.894 H9 21X 31 21X H10 H10 H 0 1 N N N -0.597 37.312 2.894 -1.515 -2.038 -0.886 H10 21X 32 21X H11 H11 H 0 1 N N N 6.194 35.126 3.392 5.698 -2.135 0.000 H11 21X 33 21X H12 H12 H 0 1 N N N -2.477 30.655 6.683 -8.777 0.497 0.014 H12 21X 34 21X H13 H13 H 0 1 N N N -1.639 31.955 7.207 -7.747 -0.551 -0.765 H13 21X 35 21X H15 H15 H 0 1 N N N 2.288 36.693 3.238 -0.819 0.550 0.005 H15 21X 36 # 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 21X S15 C14 SING Y N 1 21X S15 C16 SING Y N 2 21X C14 C13 DOUB Y N 3 21X C16 N22 SING N N 4 21X C16 C17 DOUB Y N 5 21X N22 C21 DOUB N N 6 21X C13 C17 SING Y N 7 21X C13 C11 SING N N 8 21X O12 C11 DOUB N N 9 21X C17 C18 SING N N 10 21X C21 N20 SING N N 11 21X C11 N10 SING N N 12 21X C18 N20 SING N N 13 21X C18 O19 DOUB N N 14 21X N10 C9 SING N N 15 21X C9 C3 SING N N 16 21X C4 C5 DOUB Y N 17 21X C4 C3 SING Y N 18 21X C5 C6 SING Y N 19 21X C3 C2 DOUB Y N 20 21X C6 C7 SING N N 21 21X C6 C1 DOUB Y N 22 21X C2 C1 SING Y N 23 21X C7 N8 SING N N 24 21X C1 H1 SING N N 25 21X C5 H2 SING N N 26 21X C2 H3 SING N N 27 21X C4 H4 SING N N 28 21X C14 H5 SING N N 29 21X C21 H6 SING N N 30 21X C7 H7 SING N N 31 21X C7 H8 SING N N 32 21X C9 H9 SING N N 33 21X C9 H10 SING N N 34 21X N20 H11 SING N N 35 21X N8 H12 SING N N 36 21X N8 H13 SING N N 37 21X N10 H15 SING N N 38 # 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 21X SMILES ACDLabs 12.01 "O=C2NC=Nc1scc(c12)C(=O)NCc3ccc(cc3)CN" 21X InChI InChI 1.03 "InChI=1S/C15H14N4O2S/c16-5-9-1-3-10(4-2-9)6-17-13(20)11-7-22-15-12(11)14(21)18-8-19-15/h1-4,7-8H,5-6,16H2,(H,17,20)(H,18,19,21)" 21X InChIKey InChI 1.03 ZOJIHHOGTNVURO-UHFFFAOYSA-N 21X SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1" 21X SMILES CACTVS 3.385 "NCc1ccc(CNC(=O)c2csc3N=CNC(=O)c23)cc1" 21X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3" 21X SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3" # 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 21X "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide" 21X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-(aminomethyl)phenyl]methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 21X "Create component" 2013-08-22 RCSB 21X "Initial release" 2013-09-04 RCSB #