data_WTJ # _chem_comp.id WTJ _chem_comp.name "2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 348.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WTJ _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 2WTJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 WTJ C01 C01 C 0 1 N N N 7.026 -45.685 2.409 6.691 2.927 -0.564 C01 WTJ 1 WTJ N02 N02 N 0 1 N N N 8.388 -46.129 2.688 6.296 1.554 -0.222 N02 WTJ 2 WTJ C03 C03 C 0 1 N N N 8.775 -47.273 1.872 6.862 1.150 1.072 C03 WTJ 3 WTJ C04 C04 C 0 1 N N N 8.543 -46.404 4.123 4.834 1.411 -0.225 C04 WTJ 4 WTJ C05 C05 C 0 1 N N N 9.714 -47.297 4.581 4.467 -0.070 -0.114 C05 WTJ 5 WTJ N06 N06 N 0 1 N N N 9.643 -47.814 5.970 3.009 -0.213 -0.117 N06 WTJ 6 WTJ C07 C07 C 0 1 N N N 10.843 -48.327 6.640 2.452 -1.437 -0.027 C07 WTJ 7 WTJ O08 O08 O 0 1 N N N 11.916 -48.250 6.131 3.159 -2.423 0.056 O08 WTJ 8 WTJ C09 C09 C 0 1 Y N N 10.669 -48.911 8.061 0.984 -1.581 -0.031 C09 WTJ 9 WTJ C10 C10 C 0 1 Y N N 9.361 -49.121 8.557 0.160 -0.453 -0.002 C10 WTJ 10 WTJ C11 C11 C 0 1 Y N N 9.185 -49.623 9.869 -1.224 -0.645 -0.007 C11 WTJ 11 WTJ C12 C12 C 0 1 Y N N 7.910 -49.816 10.417 -2.140 0.514 0.023 C12 WTJ 12 WTJ S13 S13 S 0 1 Y N N 6.491 -49.346 9.789 -1.635 2.196 0.065 S13 WTJ 13 WTJ C14 C14 C 0 1 Y N N 5.360 -49.788 10.800 -3.307 2.733 0.077 C14 WTJ 14 WTJ C15 C15 C 0 1 Y N N 6.037 -50.493 12.011 -4.135 1.681 0.050 C15 WTJ 15 WTJ O16 O16 O 0 1 N N N 5.525 -51.059 13.215 -5.514 1.777 0.049 O16 WTJ 16 WTJ C17 C17 C 0 1 N N N 6.450 -51.949 13.860 -6.192 0.580 -0.355 C17 WTJ 17 WTJ C18 C18 C 0 1 N N N 7.878 -51.367 14.002 -5.578 -0.618 0.376 C18 WTJ 18 WTJ O19 O19 O 0 1 N N N 8.511 -51.075 12.723 -4.201 -0.747 -0.003 O19 WTJ 19 WTJ C20 C20 C 0 1 Y N N 7.632 -50.495 11.759 -3.489 0.436 0.015 C20 WTJ 20 WTJ C21 C21 C 0 1 Y N N 10.356 -49.931 10.691 -1.731 -1.946 -0.040 C21 WTJ 21 WTJ N22 N22 N 0 1 Y N N 11.660 -49.732 10.192 -0.926 -2.988 -0.066 N22 WTJ 22 WTJ C23 C23 C 0 1 Y N N 11.841 -49.232 8.886 0.391 -2.856 -0.069 C23 WTJ 23 WTJ N24 N24 N 0 1 N N N 13.189 -49.067 8.377 1.193 -3.983 -0.103 N24 WTJ 24 WTJ H011 H011 H 0 0 N N N 6.475 -45.573 3.355 7.779 3.005 -0.554 H011 WTJ 25 WTJ H012 H012 H 0 0 N N N 7.056 -44.718 1.886 6.318 3.176 -1.557 H012 WTJ 26 WTJ H013 H013 H 0 0 N N N 6.520 -46.429 1.776 6.271 3.618 0.166 H013 WTJ 27 WTJ H031 H031 H 0 0 N N N 8.872 -46.959 0.822 6.502 1.822 1.851 H031 WTJ 28 WTJ H032 H032 H 0 0 N N N 9.738 -47.668 2.227 6.554 0.130 1.301 H032 WTJ 29 WTJ H033 H033 H 0 0 N N N 8.006 -48.056 1.950 7.950 1.199 1.024 H033 WTJ 30 WTJ H041 H041 H 0 0 N N N 8.681 -45.430 4.615 4.414 1.954 0.621 H041 WTJ 31 WTJ H042 H042 H 0 0 N N N 7.642 -46.975 4.391 4.431 1.816 -1.154 H042 WTJ 32 WTJ H051 H051 H 0 0 N N N 9.742 -48.168 3.910 4.887 -0.614 -0.960 H051 WTJ 33 WTJ H052 H052 H 0 0 N N N 10.607 -46.656 4.548 4.870 -0.476 0.814 H052 WTJ 34 WTJ H06 H06 H 0 1 N N N 8.768 -47.813 6.454 2.445 0.573 -0.184 H06 WTJ 35 WTJ H10 H10 H 0 1 N N N 8.503 -48.900 7.939 0.582 0.541 0.024 H10 WTJ 36 WTJ H21 H21 H 0 1 N N N 10.220 -50.315 11.691 -2.800 -2.100 -0.044 H21 WTJ 37 WTJ H14 H14 H 0 1 N N N 4.300 -49.628 10.673 -3.622 3.766 0.103 H14 WTJ 38 WTJ H171 H171 H 0 0 N N N 6.068 -52.166 14.868 -7.249 0.658 -0.104 H171 WTJ 39 WTJ H172 H172 H 0 0 N N N 6.528 -52.847 13.230 -6.082 0.445 -1.431 H172 WTJ 40 WTJ H181 H181 H 0 0 N N N 7.812 -50.430 14.575 -5.646 -0.461 1.453 H181 WTJ 41 WTJ H182 H182 H 0 0 N N N 8.493 -52.127 14.506 -6.117 -1.525 0.105 H182 WTJ 42 WTJ H241 H241 H 0 0 N N N 13.166 -49.029 7.378 2.156 -3.896 -0.020 H241 WTJ 43 WTJ H242 H242 H 0 0 N N N 13.578 -48.218 8.734 0.793 -4.860 -0.210 H242 WTJ 44 # 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 WTJ C01 N02 SING N N 1 WTJ N02 C03 SING N N 2 WTJ N02 C04 SING N N 3 WTJ C04 C05 SING N N 4 WTJ C05 N06 SING N N 5 WTJ N06 C07 SING N N 6 WTJ C07 O08 DOUB N N 7 WTJ C07 C09 SING N N 8 WTJ C09 C10 DOUB Y N 9 WTJ C09 C23 SING Y N 10 WTJ C10 C11 SING Y N 11 WTJ C11 C12 SING Y N 12 WTJ C11 C21 DOUB Y N 13 WTJ C12 S13 SING Y N 14 WTJ C12 C20 DOUB Y N 15 WTJ S13 C14 SING Y N 16 WTJ C14 C15 DOUB Y N 17 WTJ C15 O16 SING N N 18 WTJ C15 C20 SING Y N 19 WTJ O16 C17 SING N N 20 WTJ C17 C18 SING N N 21 WTJ C18 O19 SING N N 22 WTJ O19 C20 SING N N 23 WTJ C21 N22 SING Y N 24 WTJ N22 C23 DOUB Y N 25 WTJ C23 N24 SING N N 26 WTJ C01 H011 SING N N 27 WTJ C01 H012 SING N N 28 WTJ C01 H013 SING N N 29 WTJ C03 H031 SING N N 30 WTJ C03 H032 SING N N 31 WTJ C03 H033 SING N N 32 WTJ C04 H041 SING N N 33 WTJ C04 H042 SING N N 34 WTJ C05 H051 SING N N 35 WTJ C05 H052 SING N N 36 WTJ N06 H06 SING N N 37 WTJ C10 H10 SING N N 38 WTJ C21 H21 SING N N 39 WTJ C14 H14 SING N N 40 WTJ C17 H171 SING N N 41 WTJ C17 H172 SING N N 42 WTJ C18 H181 SING N N 43 WTJ C18 H182 SING N N 44 WTJ N24 H241 SING N N 45 WTJ N24 H242 SING N N 46 # 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 WTJ SMILES ACDLabs 10.04 "O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N" WTJ SMILES_CANONICAL CACTVS 3.352 "CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23" WTJ SMILES CACTVS 3.352 "CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23" WTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3" WTJ SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3" WTJ InChI InChI 1.03 "InChI=1S/C16H20N4O3S/c1-20(2)4-3-18-16(21)11-7-10(8-19-15(11)17)14-13-12(9-24-14)22-5-6-23-13/h7-9H,3-6H2,1-2H3,(H2,17,19)(H,18,21)" WTJ InChIKey InChI 1.03 XGNFTBBPLXKQQH-UHFFFAOYSA-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 WTJ "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide" WTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-(2-dimethylaminoethyl)pyridine-3-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 WTJ "Create component" 2009-09-16 EBI WTJ "Modify aromatic_flag" 2011-06-04 RCSB WTJ "Modify descriptor" 2011-06-04 RCSB #