data_JWS # _chem_comp.id JWS _chem_comp.name "2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-14 _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 233.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWS _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 3PXY _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 JWS N1 N1 N 0 1 Y N N 62.218 81.541 -82.363 -3.499 0.600 0.002 N1 JWS 1 JWS C2 C2 C 0 1 Y N N 63.222 80.655 -82.075 -3.086 -0.663 0.008 C2 JWS 2 JWS N3 N3 N 0 1 N N N 63.314 80.094 -80.850 -4.009 -1.690 0.012 N3 JWS 3 JWS N4 N4 N 0 1 Y N N 64.146 80.329 -83.044 -1.786 -0.938 0.009 N4 JWS 4 JWS C5 C5 C 0 1 Y N N 64.065 80.885 -84.302 -0.897 0.052 0.004 C5 JWS 5 JWS C6 C6 C 0 1 Y N N 65.067 80.515 -85.349 0.552 -0.254 0.005 C6 JWS 6 JWS C7 C7 C 0 1 Y N N 65.021 81.060 -86.705 0.990 -1.582 0.011 C7 JWS 7 JWS O8 O8 O 0 1 N N N 64.034 81.947 -87.043 0.087 -2.596 0.016 O8 JWS 8 JWS C9 C9 C 0 1 Y N N 66.008 80.654 -87.665 2.348 -1.861 0.012 C9 JWS 9 JWS C10 C10 C 0 1 Y N N 67.047 79.718 -87.298 3.267 -0.831 0.008 C10 JWS 10 JWS C11 C11 C 0 1 Y N N 67.131 79.153 -85.940 2.839 0.490 0.002 C11 JWS 11 JWS O12 O12 O 0 1 N N N 68.105 78.313 -85.671 3.750 1.499 -0.002 O12 JWS 12 JWS C13 C13 C 0 1 Y N N 66.106 79.585 -84.996 1.486 0.782 -0.005 C13 JWS 13 JWS N14 N14 N 0 1 Y N N 63.050 81.772 -84.574 -1.311 1.316 -0.002 N14 JWS 14 JWS C15 C15 C 0 1 Y N N 62.130 82.107 -83.620 -2.611 1.590 -0.003 C15 JWS 15 JWS N16 N16 N 0 1 N N N 61.157 82.978 -83.919 -3.041 2.901 -0.010 N16 JWS 16 JWS C17 C17 C 0 1 N N N 69.108 77.904 -86.628 5.130 1.127 -0.001 C17 JWS 17 JWS HN3 HN3 H 0 1 N N N 62.572 80.432 -80.271 -4.958 -1.490 0.011 HN3 JWS 18 JWS HN3A HN3A H 0 0 N N N 63.245 79.100 -80.933 -3.708 -2.612 0.017 HN3A JWS 19 JWS HO8 HO8 H 0 1 N N N 64.139 82.207 -87.951 -0.175 -2.894 -0.867 HO8 JWS 20 JWS H9 H9 H 0 1 N N N 65.974 81.051 -88.669 2.688 -2.886 0.017 H9 JWS 21 JWS H10 H10 H 0 1 N N N 67.779 79.426 -88.037 4.324 -1.053 0.009 H10 JWS 22 JWS H13 H13 H 0 1 N N N 66.128 79.190 -83.991 1.154 1.810 -0.015 H13 JWS 23 JWS HN16 HN16 H 0 0 N N N 60.573 83.113 -83.119 -3.990 3.101 -0.011 HN16 JWS 24 JWS HN1A HN1A H 0 0 N N N 61.563 83.852 -84.187 -2.393 3.624 -0.013 HN1A JWS 25 JWS H17 H17 H 0 1 N N N 69.804 77.198 -86.151 5.347 0.540 0.892 H17 JWS 26 JWS H17A H17A H 0 0 N N N 68.620 77.415 -87.484 5.347 0.533 -0.888 H17A JWS 27 JWS H17B H17B H 0 0 N N N 69.663 78.787 -86.977 5.748 2.025 -0.005 H17B JWS 28 # 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 JWS N1 C2 DOUB Y N 1 JWS N1 C15 SING Y N 2 JWS C2 N3 SING N N 3 JWS C2 N4 SING Y N 4 JWS N4 C5 DOUB Y N 5 JWS C5 C6 SING Y N 6 JWS C5 N14 SING Y N 7 JWS C6 C7 DOUB Y N 8 JWS C6 C13 SING Y N 9 JWS C7 O8 SING N N 10 JWS C7 C9 SING Y N 11 JWS C9 C10 DOUB Y N 12 JWS C10 C11 SING Y N 13 JWS C11 O12 SING N N 14 JWS C11 C13 DOUB Y N 15 JWS O12 C17 SING N N 16 JWS N14 C15 DOUB Y N 17 JWS C15 N16 SING N N 18 JWS N3 HN3 SING N N 19 JWS N3 HN3A SING N N 20 JWS O8 HO8 SING N N 21 JWS C9 H9 SING N N 22 JWS C10 H10 SING N N 23 JWS C13 H13 SING N N 24 JWS N16 HN16 SING N N 25 JWS N16 HN1A SING N N 26 JWS C17 H17 SING N N 27 JWS C17 H17A SING N N 28 JWS C17 H17B SING N N 29 # 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 JWS SMILES ACDLabs 12.01 "n1c(nc(nc1c2c(O)ccc(OC)c2)N)N" JWS SMILES_CANONICAL CACTVS 3.370 "COc1ccc(O)c(c1)c2nc(N)nc(N)n2" JWS SMILES CACTVS 3.370 "COc1ccc(O)c(c1)c2nc(N)nc(N)n2" JWS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)c2nc(nc(n2)N)N)O" JWS SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(c(c1)c2nc(nc(n2)N)N)O" JWS InChI InChI 1.03 "InChI=1S/C10H11N5O2/c1-17-5-2-3-7(16)6(4-5)8-13-9(11)15-10(12)14-8/h2-4,16H,1H3,(H4,11,12,13,14,15)" JWS InChIKey InChI 1.03 OQGZVJIFCDXDFS-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 JWS "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol" JWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[4,6-bis(azanyl)-1,3,5-triazin-2-yl]-4-methoxy-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWS "Create component" 2010-12-14 RCSB JWS "Modify aromatic_flag" 2011-06-04 RCSB JWS "Modify descriptor" 2011-06-04 RCSB #