data_XBL # _chem_comp.id XBL _chem_comp.name "6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-12 _chem_comp.pdbx_modified_date 2014-04-25 _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 315.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XBL _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 4CQ9 _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 XBL C C C 0 1 N N N 7.871 19.488 -0.533 -2.871 3.737 0.256 C XBL 1 XBL C1 C1 C 0 1 Y N N 8.443 18.126 -0.394 -3.213 2.271 0.335 C1 XBL 2 XBL N2 N2 N 0 1 Y N N 9.657 17.855 0.193 -2.369 1.240 0.092 N2 XBL 3 XBL N3 N3 N 0 1 Y N N 10.531 18.771 0.771 -1.027 1.178 -0.279 N3 XBL 4 XBL C3 C3 C 0 1 Y N N 11.586 18.303 1.329 -0.400 0.047 -0.463 C3 XBL 5 XBL C13 C13 C 0 1 Y N N 11.889 16.878 1.387 -1.105 -1.228 -0.281 C13 XBL 6 XBL C18 C18 C 0 1 Y N N 13.026 16.380 2.033 -0.465 -2.453 -0.470 C18 XBL 7 XBL C17 C17 C 0 1 Y N N 13.299 15.022 2.027 -1.167 -3.623 -0.288 C17 XBL 8 XBL C16 C16 C 0 1 Y N N 12.447 14.141 1.395 -2.505 -3.598 0.082 C16 XBL 9 XBL C15 C15 C 0 1 Y N N 11.295 14.606 0.775 -3.158 -2.400 0.274 C15 XBL 10 XBL C14 C14 C 0 1 Y N N 11.001 15.973 0.766 -2.466 -1.203 0.095 C14 XBL 11 XBL C2 C2 C 0 1 Y N N 9.805 16.486 0.138 -3.108 0.102 0.285 C2 XBL 12 XBL N1 N1 N 0 1 Y N N 8.747 15.970 -0.446 -4.323 0.480 0.625 N1 XBL 13 XBL N N N 0 1 Y N N 7.889 17.012 -0.781 -4.376 1.765 0.658 N XBL 14 XBL N4 N4 N 0 1 N N N 12.435 19.287 1.844 0.937 0.051 -0.833 N4 XBL 15 XBL C8 C8 C 0 1 N N N 13.799 19.381 1.314 1.853 -1.006 -0.392 C8 XBL 16 XBL C7 C7 C 0 1 Y N N 14.667 20.315 2.127 3.152 -0.393 0.068 C7 XBL 17 XBL C9 C9 C 0 1 Y N N 16.052 20.298 1.949 4.048 -1.207 0.746 C9 XBL 18 XBL C10 C10 C 0 1 Y N N 16.876 21.134 2.681 5.258 -0.707 1.183 C10 XBL 19 XBL C11 C11 C 0 1 Y N N 16.330 22.010 3.592 5.579 0.616 0.941 C11 XBL 20 XBL C12 C12 C 0 1 Y N N 14.957 22.052 3.778 4.688 1.427 0.270 C12 XBL 21 XBL C6 C6 C 0 1 Y N N 14.109 21.210 3.056 3.466 0.927 -0.165 C6 XBL 22 XBL C5 C5 C 0 1 N N N 12.618 21.261 3.285 2.532 1.878 -0.865 C5 XBL 23 XBL C4 C4 C 0 1 N N N 11.859 20.607 2.151 1.492 1.112 -1.690 C4 XBL 24 XBL HC1 HC1 H 0 1 N N N 6.887 19.425 -1.021 -3.062 4.100 -0.754 HC1 XBL 25 XBL HC2 HC2 H 0 1 N N N 7.757 19.941 0.463 -3.486 4.292 0.964 HC2 XBL 26 XBL HC3 HC3 H 0 1 N N N 8.544 20.108 -1.143 -1.818 3.878 0.500 HC3 XBL 27 XBL H18 H18 H 0 1 N N N 13.695 17.059 2.540 0.576 -2.483 -0.758 H18 XBL 28 XBL H17 H17 H 0 1 N N N 14.185 14.651 2.521 -0.671 -4.571 -0.435 H17 XBL 29 XBL H16 H16 H 0 1 N N N 12.677 13.086 1.382 -3.040 -4.526 0.219 H16 XBL 30 XBL H15 H15 H 0 1 N N N 10.623 13.909 0.297 -4.199 -2.388 0.562 H15 XBL 31 XBL H81C H81C H 0 0 N N N 14.252 18.379 1.324 1.401 -1.558 0.432 H81C XBL 32 XBL H82C H82C H 0 0 N N N 13.752 19.752 0.280 2.047 -1.688 -1.220 H82C XBL 33 XBL H41C H41C H 0 0 N N N 11.920 21.246 1.258 1.965 0.669 -2.566 H41C XBL 34 XBL H42C H42C H 0 0 N N N 10.806 20.484 2.443 0.695 1.787 -2.002 H42C XBL 35 XBL H9 H9 H 0 1 N N N 16.487 19.621 1.228 3.797 -2.241 0.934 H9 XBL 36 XBL H10 H10 H 0 1 N N N 17.946 21.100 2.538 5.950 -1.345 1.712 H10 XBL 37 XBL H11 H11 H 0 1 N N N 16.972 22.665 4.162 6.526 1.013 1.276 H11 XBL 38 XBL H12 H12 H 0 1 N N N 14.537 22.746 4.491 4.941 2.460 0.082 H12 XBL 39 XBL H51C H51C H 0 0 N N N 12.382 20.736 4.222 2.023 2.492 -0.123 H51C XBL 40 XBL H52C H52C H 0 0 N N N 12.305 22.312 3.365 3.109 2.523 -1.529 H52C XBL 41 # 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 XBL C C1 SING N N 1 XBL C1 N2 SING Y N 2 XBL C1 N DOUB Y N 3 XBL N2 N3 SING Y N 4 XBL N2 C2 SING Y N 5 XBL N3 C3 DOUB Y N 6 XBL C3 C13 SING Y N 7 XBL C3 N4 SING N N 8 XBL C13 C18 SING Y N 9 XBL C13 C14 DOUB Y N 10 XBL C18 C17 DOUB Y N 11 XBL C17 C16 SING Y N 12 XBL C16 C15 DOUB Y N 13 XBL C15 C14 SING Y N 14 XBL C14 C2 SING Y N 15 XBL C2 N1 DOUB Y N 16 XBL N1 N SING Y N 17 XBL N4 C8 SING N N 18 XBL N4 C4 SING N N 19 XBL C8 C7 SING N N 20 XBL C7 C9 SING Y N 21 XBL C7 C6 DOUB Y N 22 XBL C9 C10 DOUB Y N 23 XBL C10 C11 SING Y N 24 XBL C11 C12 DOUB Y N 25 XBL C12 C6 SING Y N 26 XBL C6 C5 SING N N 27 XBL C5 C4 SING N N 28 XBL C HC1 SING N N 29 XBL C HC2 SING N N 30 XBL C HC3 SING N N 31 XBL C18 H18 SING N N 32 XBL C17 H17 SING N N 33 XBL C16 H16 SING N N 34 XBL C15 H15 SING N N 35 XBL C8 H81C SING N N 36 XBL C8 H82C SING N N 37 XBL C4 H41C SING N N 38 XBL C4 H42C SING N N 39 XBL C9 H9 SING N N 40 XBL C10 H10 SING N N 41 XBL C11 H11 SING N N 42 XBL C12 H12 SING N N 43 XBL C5 H51C SING N N 44 XBL C5 H52C SING N N 45 # 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 XBL SMILES ACDLabs 12.01 "n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5" XBL InChI InChI 1.03 "InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3" XBL InChIKey InChI 1.03 NMJYSGXBNVGFPT-UHFFFAOYSA-N XBL SMILES_CANONICAL CACTVS 3.385 "Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25" XBL SMILES CACTVS 3.385 "Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25" XBL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4" XBL SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4" # 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 XBL "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine" XBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XBL "Create component" 2014-02-12 EBI XBL "Other modification" 2014-02-14 EBI XBL "Initial release" 2014-04-30 RCSB #