data_7H7 # _chem_comp.id 7H7 _chem_comp.name "(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-26 _chem_comp.pdbx_modified_date 2016-12-30 _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 360.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H7 _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 5TPX _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 7H7 C14 C1 C 0 1 N N N 30.759 77.135 48.415 -1.597 2.774 -1.397 C14 7H7 1 7H7 N5 N1 N 0 1 N N N 29.370 77.504 48.063 -2.285 1.477 -1.342 N5 7H7 2 7H7 C13 C2 C 0 1 N N N 28.878 78.541 48.980 -1.519 0.444 -2.052 C13 7H7 3 7H7 C12 C3 C 0 1 N N S 28.480 76.367 47.740 -2.546 1.078 0.047 C12 7H7 4 7H7 C15 C4 C 0 1 Y N N 28.435 75.336 48.859 -3.820 0.275 0.107 C15 7H7 5 7H7 C20 C5 C 0 1 Y N N 27.813 75.618 50.080 -4.558 0.236 1.276 C20 7H7 6 7H7 C19 C6 C 0 1 Y N N 27.908 74.733 51.142 -5.726 -0.501 1.332 C19 7H7 7 7H7 C18 C7 C 0 1 Y N N 28.602 73.536 50.995 -6.157 -1.198 0.219 C18 7H7 8 7H7 C17 C8 C 0 1 Y N N 29.212 73.241 49.788 -5.420 -1.159 -0.950 C17 7H7 9 7H7 C16 C9 C 0 1 Y N N 29.129 74.129 48.727 -4.254 -0.418 -1.007 C16 7H7 10 7H7 C1 C10 C 0 1 N N S 27.035 76.748 47.332 -1.383 0.228 0.560 C1 7H7 11 7H7 C C11 C 0 1 N N N 26.186 75.529 47.012 -1.661 -0.199 2.003 C 7H7 12 7H7 N N2 N 0 1 N N N 27.022 77.646 46.181 -0.146 1.012 0.512 N 7H7 13 7H7 C2 C12 C 0 1 Y N N 26.363 78.832 46.170 1.072 0.375 0.326 C2 7H7 14 7H7 C11 C13 C 0 1 Y N N 26.288 79.485 44.859 2.310 1.164 0.284 C11 7H7 15 7H7 C10 C14 C 0 1 Y N N 26.678 78.828 43.687 2.300 2.551 0.427 C10 7H7 16 7H7 C9 C15 C 0 1 Y N N 26.490 79.434 42.454 3.487 3.249 0.381 C9 7H7 17 7H7 C8 C16 C 0 1 Y N N 25.935 80.700 42.374 4.693 2.586 0.192 C8 7H7 18 7H7 C7 C17 C 0 1 Y N N 25.544 81.365 43.525 4.726 1.217 0.048 C7 7H7 19 7H7 C6 C18 C 0 1 Y N N 25.698 80.757 44.775 3.537 0.491 0.093 C6 7H7 20 7H7 C5 C19 C 0 1 Y N N 25.191 81.349 45.989 3.510 -0.968 -0.055 C5 7H7 21 7H7 N2 N3 N 0 1 Y N N 25.300 80.612 47.148 2.306 -1.619 -0.002 N2 7H7 22 7H7 N1 N4 N 0 1 Y N N 25.909 79.352 47.283 1.114 -0.923 0.193 N1 7H7 23 7H7 N4 N5 N 0 1 Y N N 24.505 82.442 46.236 4.440 -1.883 -0.242 N4 7H7 24 7H7 N3 N6 N 0 1 Y N N 24.163 82.434 47.590 3.887 -3.043 -0.306 N3 7H7 25 7H7 C3 C20 C 0 1 Y N N 24.635 81.336 48.116 2.591 -2.933 -0.166 C3 7H7 26 7H7 C4 C21 C 0 1 N N N 24.556 80.946 49.548 1.595 -4.063 -0.183 C4 7H7 27 7H7 H1 H1 H 0 1 N N N 31.336 78.045 48.637 -1.464 3.071 -2.437 H1 7H7 28 7H7 H2 H2 H 0 1 N N N 30.752 76.481 49.300 -2.194 3.524 -0.878 H2 7H7 29 7H7 H3 H3 H 0 1 N N N 31.222 76.604 47.570 -0.623 2.689 -0.915 H3 7H7 30 7H7 H5 H5 H 0 1 N N N 29.653 79.309 49.115 -0.491 0.441 -1.689 H5 7H7 31 7H7 H6 H6 H 0 1 N N N 27.973 79.003 48.559 -1.971 -0.531 -1.873 H6 7H7 32 7H7 H7 H7 H 0 1 N N N 28.639 78.087 49.953 -1.526 0.657 -3.121 H7 7H7 33 7H7 H8 H8 H 0 1 N N N 28.918 75.858 46.868 -2.648 1.968 0.668 H8 7H7 34 7H7 H9 H9 H 0 1 N N N 27.253 76.534 50.196 -4.221 0.780 2.146 H9 7H7 35 7H7 H10 H10 H 0 1 N N N 27.442 74.973 52.086 -6.302 -0.532 2.245 H10 7H7 36 7H7 H11 H11 H 0 1 N N N 28.664 72.840 51.819 -7.070 -1.774 0.262 H11 7H7 37 7H7 H12 H12 H 0 1 N N N 29.755 72.315 49.672 -5.757 -1.704 -1.819 H12 7H7 38 7H7 H13 H13 H 0 1 N N N 29.605 73.886 47.789 -3.681 -0.384 -1.922 H13 7H7 39 7H7 H14 H14 H 0 1 N N N 26.575 77.265 48.187 -1.276 -0.658 -0.066 H14 7H7 40 7H7 H15 H15 H 0 1 N N N 26.188 74.844 47.873 -0.831 -0.804 2.369 H15 7H7 41 7H7 H16 H16 H 0 1 N N N 25.155 75.846 46.799 -1.768 0.687 2.630 H16 7H7 42 7H7 H17 H17 H 0 1 N N N 26.601 75.014 46.133 -2.580 -0.782 2.039 H17 7H7 43 7H7 H18 H18 H 0 1 N N N 26.644 77.115 45.423 -0.180 1.977 0.611 H18 7H7 44 7H7 H19 H19 H 0 1 N N N 27.126 77.847 43.743 1.368 3.076 0.573 H19 7H7 45 7H7 H20 H20 H 0 1 N N N 26.778 78.916 41.551 3.480 4.323 0.492 H20 7H7 46 7H7 H21 H21 H 0 1 N N N 25.806 81.171 41.411 5.613 3.150 0.158 H21 7H7 47 7H7 H22 H22 H 0 1 N N N 25.119 82.356 43.457 5.668 0.708 -0.098 H22 7H7 48 7H7 H23 H23 H 0 1 N N N 24.032 81.731 50.114 1.253 -4.231 -1.204 H23 7H7 49 7H7 H24 H24 H 0 1 N N N 24.005 79.998 49.640 2.067 -4.970 0.196 H24 7H7 50 7H7 H25 H25 H 0 1 N N N 25.572 80.820 49.950 0.743 -3.807 0.448 H25 7H7 51 # 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 7H7 C8 C9 DOUB Y N 1 7H7 C8 C7 SING Y N 2 7H7 C9 C10 SING Y N 3 7H7 C7 C6 DOUB Y N 4 7H7 C10 C11 DOUB Y N 5 7H7 C6 C11 SING Y N 6 7H7 C6 C5 SING Y N 7 7H7 C11 C2 SING Y N 8 7H7 C5 N4 DOUB Y N 9 7H7 C5 N2 SING Y N 10 7H7 C2 N SING N N 11 7H7 C2 N1 DOUB Y N 12 7H7 N C1 SING N N 13 7H7 N4 N3 SING Y N 14 7H7 C C1 SING N N 15 7H7 N2 N1 SING Y N 16 7H7 N2 C3 SING Y N 17 7H7 C1 C12 SING N N 18 7H7 N3 C3 DOUB Y N 19 7H7 C12 N5 SING N N 20 7H7 C12 C15 SING N N 21 7H7 N5 C14 SING N N 22 7H7 N5 C13 SING N N 23 7H7 C3 C4 SING N N 24 7H7 C16 C15 DOUB Y N 25 7H7 C16 C17 SING Y N 26 7H7 C15 C20 SING Y N 27 7H7 C17 C18 DOUB Y N 28 7H7 C20 C19 DOUB Y N 29 7H7 C18 C19 SING Y N 30 7H7 C14 H1 SING N N 31 7H7 C14 H2 SING N N 32 7H7 C14 H3 SING N N 33 7H7 C13 H5 SING N N 34 7H7 C13 H6 SING N N 35 7H7 C13 H7 SING N N 36 7H7 C12 H8 SING N N 37 7H7 C20 H9 SING N N 38 7H7 C19 H10 SING N N 39 7H7 C18 H11 SING N N 40 7H7 C17 H12 SING N N 41 7H7 C16 H13 SING N N 42 7H7 C1 H14 SING N N 43 7H7 C H15 SING N N 44 7H7 C H16 SING N N 45 7H7 C H17 SING N N 46 7H7 N H18 SING N N 47 7H7 C10 H19 SING N N 48 7H7 C9 H20 SING N N 49 7H7 C8 H21 SING N N 50 7H7 C7 H22 SING N N 51 7H7 C4 H23 SING N N 52 7H7 C4 H24 SING N N 53 7H7 C4 H25 SING N N 54 # 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 7H7 SMILES ACDLabs 12.01 "CN(C)C(c1ccccc1)C(C)Nc2nn4c(c3c2cccc3)nnc4C" 7H7 InChI InChI 1.03 "InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1" 7H7 InChIKey InChI 1.03 MSFPLTWUFWOKBX-IFXJQAMLSA-N 7H7 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nn2c(C)nnc2c3ccccc13)[C@@H](N(C)C)c4ccccc4" 7H7 SMILES CACTVS 3.385 "C[CH](Nc1nn2c(C)nnc2c3ccccc13)[CH](N(C)C)c4ccccc4" 7H7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(c3c2cccc3)N[C@@H](C)[C@H](c4ccccc4)N(C)C" 7H7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(c3c2cccc3)NC(C)C(c4ccccc4)N(C)C" # 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 7H7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine" 7H7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S})-~{N}1,~{N}1-dimethyl-~{N}2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-propane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7H7 "Create component" 2016-10-26 RCSB 7H7 "Initial release" 2017-01-04 RCSB #