data_GV7 # _chem_comp.id GV7 _chem_comp.name "4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-11-12 _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 241.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GV7 _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 5QI6 _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 GV7 N1 N1 N 0 1 Y N N 17.450 21.359 24.108 1.257 0.606 -0.437 N1 GV7 1 GV7 N3 N2 N 0 1 Y N N 19.553 21.217 24.739 2.426 2.350 0.109 N3 GV7 2 GV7 C4 C1 C 0 1 Y N N 16.090 21.204 24.172 0.987 -0.727 -0.556 C4 GV7 3 GV7 C5 C2 C 0 1 Y N N 18.298 20.919 25.094 2.433 1.021 0.123 C5 GV7 4 GV7 C6 C3 C 0 1 Y N N 19.431 21.839 23.550 1.297 2.787 -0.436 C6 GV7 5 GV7 C7 C4 C 0 1 Y N N 13.867 21.772 23.157 -1.418 -0.756 -0.566 C7 GV7 6 GV7 C8 C5 C 0 1 Y N N 13.079 20.633 23.025 -1.444 -0.055 0.632 C8 GV7 7 GV7 C10 C6 C 0 1 Y N N 11.080 21.955 23.211 -3.838 0.025 0.531 C10 GV7 8 GV7 C1 C7 C 0 1 N N N 16.026 19.450 27.541 4.138 -2.143 0.961 C1 GV7 9 GV7 C2 C8 C 0 1 Y N N 16.519 20.136 26.302 3.106 -1.166 0.461 C2 GV7 10 GV7 C3 C9 C 0 1 Y N N 15.620 20.568 25.319 1.922 -1.637 -0.102 C3 GV7 11 GV7 N2 N3 N 0 1 Y N N 17.853 20.303 26.199 3.329 0.128 0.557 N2 GV7 12 GV7 N4 N4 N 0 1 Y N N 18.181 21.944 23.115 0.554 1.766 -0.788 N4 GV7 13 GV7 N5 N5 N 0 1 N N N 15.270 21.674 23.137 -0.196 -1.156 -1.118 N5 GV7 14 GV7 C9 C10 C 0 1 Y N N 11.697 20.721 23.050 -2.651 0.334 1.179 C9 GV7 15 GV7 C11 C11 C 0 1 Y N N 11.860 23.098 23.344 -3.813 -0.676 -0.666 C11 GV7 16 GV7 C12 C12 C 0 1 Y N N 13.241 23.003 23.320 -2.607 -1.066 -1.214 C12 GV7 17 GV7 O1 O1 O 0 1 N N N 9.718 22.045 23.235 -5.026 0.408 1.070 O1 GV7 18 GV7 H1 H1 H 0 1 N N N 20.278 22.220 22.998 1.032 3.825 -0.572 H1 GV7 19 GV7 H2 H2 H 0 1 N N N 13.550 19.669 22.902 -0.520 0.185 1.137 H2 GV7 20 GV7 H3 H3 H 0 1 N N N 16.881 19.190 28.182 4.830 -2.386 0.155 H3 GV7 21 GV7 H4 H4 H 0 1 N N N 15.350 20.123 28.088 4.688 -1.698 1.791 H4 GV7 22 GV7 H5 H5 H 0 1 N N N 15.485 18.534 27.262 3.642 -3.053 1.301 H5 GV7 23 GV7 H6 H6 H 0 1 N N N 14.560 20.408 25.450 1.738 -2.698 -0.182 H6 GV7 24 GV7 H7 H7 H 0 1 N N N 15.729 21.970 22.299 -0.181 -1.735 -1.896 H7 GV7 25 GV7 H8 H8 H 0 1 N N N 11.098 19.829 22.944 -2.671 0.879 2.111 H8 GV7 26 GV7 H9 H9 H 0 1 N N N 11.388 24.062 23.466 -4.738 -0.916 -1.170 H9 GV7 27 GV7 H10 H10 H 0 1 N N N 13.839 23.896 23.429 -2.588 -1.610 -2.147 H10 GV7 28 GV7 H11 H11 H 0 1 N N N 9.462 22.952 23.352 -5.414 -0.243 1.670 H11 GV7 29 # # 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 GV7 C8 C9 DOUB Y N 1 GV7 C8 C7 SING Y N 2 GV7 C9 C10 SING Y N 3 GV7 N4 C6 DOUB Y N 4 GV7 N4 N1 SING Y N 5 GV7 N5 C7 SING N N 6 GV7 N5 C4 SING N N 7 GV7 C7 C12 DOUB Y N 8 GV7 C10 O1 SING N N 9 GV7 C10 C11 DOUB Y N 10 GV7 C12 C11 SING Y N 11 GV7 C6 N3 SING Y N 12 GV7 N1 C4 SING Y N 13 GV7 N1 C5 SING Y N 14 GV7 C4 C3 DOUB Y N 15 GV7 N3 C5 DOUB Y N 16 GV7 C5 N2 SING Y N 17 GV7 C3 C2 SING Y N 18 GV7 N2 C2 DOUB Y N 19 GV7 C2 C1 SING N N 20 GV7 C6 H1 SING N N 21 GV7 C8 H2 SING N N 22 GV7 C1 H3 SING N N 23 GV7 C1 H4 SING N N 24 GV7 C1 H5 SING N N 25 GV7 C3 H6 SING N N 26 GV7 N5 H7 SING N N 27 GV7 C9 H8 SING N N 28 GV7 C11 H9 SING N N 29 GV7 C12 H10 SING N N 30 GV7 O1 H11 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 GV7 SMILES ACDLabs 12.01 "n12c(cc(C)nc1ncn2)Nc3ccc(O)cc3" GV7 InChI InChI 1.03 "InChI=1S/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3" GV7 InChIKey InChI 1.03 QHEXWJVMHICYCY-UHFFFAOYSA-N GV7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1" GV7 SMILES CACTVS 3.385 "Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1" GV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)O" GV7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)O" # # 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 GV7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol" GV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]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 GV7 "Create component" 2018-06-01 RCSB GV7 "Initial release" 2019-04-10 RCSB GV7 "Other modification" 2019-11-12 RCSB ##