data_6VM # _chem_comp.id 6VM _chem_comp.name "(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-05 _chem_comp.pdbx_modified_date 2018-03-09 _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 377.522 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VM _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 5KPM _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 6VM C1 C1 C 0 1 N N N 12.133 -4.874 -2.360 -3.912 -1.139 0.918 C1 6VM 1 6VM C2 C2 C 0 1 N N N 11.202 -3.689 -2.143 -2.941 -1.892 1.829 C2 6VM 2 6VM C3 C3 C 0 1 N N N 11.279 -6.050 -2.824 -5.019 -0.506 1.763 C3 6VM 3 6VM C4 C4 C 0 1 N N N 13.262 -4.578 -3.352 -3.157 -0.042 0.163 C4 6VM 4 6VM C5 C5 C 0 1 Y N N 12.800 -4.241 -4.732 -2.134 -0.672 -0.746 C5 6VM 5 6VM C6 C6 C 0 1 Y N N 12.338 -3.170 -6.751 -0.216 -1.262 -1.717 C6 6VM 6 6VM C12 C7 C 0 1 N N N 13.788 1.788 -9.781 5.527 -1.482 0.336 C12 6VM 7 6VM C13 C8 C 0 1 N N N 15.299 0.152 -8.842 3.328 -2.317 1.190 C13 6VM 8 6VM C14 C9 C 0 1 N N N 12.758 -0.023 -8.590 3.439 -1.085 -0.984 C14 6VM 9 6VM C24 C10 C 0 1 Y N N 13.274 -0.853 -2.630 -0.784 2.672 0.755 C24 6VM 10 6VM C25 C11 C 0 1 Y N N 12.462 -0.336 -1.600 -0.941 4.005 0.424 C25 6VM 11 6VM C26 C12 C 0 1 Y N N 11.123 -0.014 -1.848 -0.472 4.475 -0.789 C26 6VM 12 6VM C27 C13 C 0 1 Y N N 10.639 -0.219 -3.142 0.153 3.613 -1.670 C27 6VM 13 6VM O O1 O 0 1 N N N 14.440 1.093 -4.944 1.863 1.131 2.029 O 6VM 14 6VM C9 C14 C 0 1 N N N 14.072 0.725 -6.053 2.329 0.452 1.135 C9 6VM 15 6VM C8 C15 C 0 1 N N N 13.547 -0.682 -6.195 1.478 -0.022 0.119 C8 6VM 16 6VM C7 C16 C 0 1 N N N 12.851 -1.036 -7.471 1.963 -0.765 -0.898 C7 6VM 17 6VM C11 C17 C 0 1 N N N 13.986 0.895 -8.583 4.027 -1.193 0.424 C11 6VM 18 6VM C10 C18 C 0 1 N N N 14.038 1.666 -7.258 3.799 0.142 1.141 C10 6VM 19 6VM C15 C19 C 0 1 N N S 13.635 -1.650 -5.053 0.017 0.358 0.239 C15 6VM 20 6VM C29 C20 C 0 1 N N N 15.131 -1.882 -4.818 -0.450 0.135 1.678 C29 6VM 21 6VM C30 C21 C 0 1 Y N N 12.793 -1.073 -3.922 -0.154 1.811 -0.123 C30 6VM 22 6VM C28 C22 C 0 1 Y N N 11.456 -0.727 -4.170 0.310 2.280 -1.338 C28 6VM 23 6VM C23 C23 C 0 1 Y N N 12.989 -2.959 -5.457 -0.806 -0.488 -0.690 C23 6VM 24 6VM C C24 C 0 1 N N N 12.780 -5.201 -1.011 -4.531 -2.114 -0.085 C 6VM 25 6VM N N1 N 0 1 Y N N 12.142 -5.018 -5.608 -2.388 -1.530 -1.762 N 6VM 26 6VM N1 N2 N 0 1 Y N N 11.842 -4.411 -6.850 -1.165 -1.881 -2.355 N1 6VM 27 6VM N2 N3 N 0 1 N N N 12.300 -2.226 -7.673 1.170 -1.271 -1.897 N2 6VM 28 6VM H1 H1 H 0 1 N N N 10.417 -3.966 -1.424 -2.152 -2.342 1.227 H1 6VM 29 6VM H2 H2 H 0 1 N N N 11.777 -2.838 -1.749 -2.500 -1.197 2.544 H2 6VM 30 6VM H3 H3 H 0 1 N N N 10.739 -3.407 -3.100 -3.479 -2.673 2.367 H3 6VM 31 6VM H4 H4 H 0 1 N N N 10.480 -6.235 -2.091 -4.578 0.189 2.478 H4 6VM 32 6VM H5 H5 H 0 1 N N N 10.833 -5.816 -3.802 -5.711 0.031 1.114 H5 6VM 33 6VM H6 H6 H 0 1 N N N 11.909 -6.947 -2.914 -5.557 -1.287 2.301 H6 6VM 34 6VM H7 H7 H 0 1 N N N 13.908 -5.466 -3.413 -3.861 0.541 -0.431 H7 6VM 35 6VM H8 H8 H 0 1 N N N 13.844 -3.728 -2.967 -2.655 0.611 0.877 H8 6VM 36 6VM H9 H9 H 0 1 N N N 12.855 2.358 -9.664 5.685 -2.427 -0.184 H9 6VM 37 6VM H10 H10 H 0 1 N N N 14.635 2.485 -9.863 6.021 -0.679 -0.210 H10 6VM 38 6VM H11 H11 H 0 1 N N N 13.730 1.173 -10.691 5.943 -1.547 1.341 H11 6VM 39 6VM H12 H12 H 0 1 N N N 15.510 -0.525 -8.001 3.742 -2.384 2.196 H12 6VM 40 6VM H13 H13 H 0 1 N N N 15.213 -0.432 -9.770 2.260 -2.107 1.250 H13 6VM 41 6VM H14 H14 H 0 1 N N N 16.118 0.879 -8.942 3.484 -3.263 0.670 H14 6VM 42 6VM H15 H15 H 0 1 N N N 11.851 0.584 -8.455 3.575 -2.032 -1.507 H15 6VM 43 6VM H16 H16 H 0 1 N N N 12.706 -0.551 -9.554 3.951 -0.293 -1.531 H16 6VM 44 6VM H17 H17 H 0 1 N N N 14.305 -1.087 -2.412 -1.150 2.305 1.703 H17 6VM 45 6VM H18 H18 H 0 1 N N N 12.876 -0.188 -0.614 -1.429 4.679 1.112 H18 6VM 46 6VM H19 H19 H 0 1 N N N 10.488 0.378 -1.068 -0.595 5.516 -1.048 H19 6VM 47 6VM H20 H20 H 0 1 N N N 9.608 0.019 -3.360 0.519 3.980 -2.617 H20 6VM 48 6VM H22 H22 H 0 1 N N N 14.942 2.292 -7.246 4.341 0.933 0.623 H22 6VM 49 6VM H23 H23 H 0 1 N N N 13.147 2.307 -7.184 4.152 0.069 2.170 H23 6VM 50 6VM H24 H24 H 0 1 N N N 15.267 -2.589 -3.986 -0.177 0.997 2.287 H24 6VM 51 6VM H25 H25 H 0 1 N N N 15.585 -2.297 -5.730 -1.533 0.009 1.693 H25 6VM 52 6VM H26 H26 H 0 1 N N N 15.616 -0.926 -4.570 0.026 -0.759 2.081 H26 6VM 53 6VM H27 H27 H 0 1 N N N 11.048 -0.852 -5.162 0.794 1.605 -2.028 H27 6VM 54 6VM H28 H28 H 0 1 N N N 11.996 -5.420 -0.271 -5.203 -2.795 0.437 H28 6VM 55 6VM H29 H29 H 0 1 N N N 13.435 -6.078 -1.121 -5.090 -1.557 -0.836 H29 6VM 56 6VM H30 H30 H 0 1 N N N 13.375 -4.340 -0.671 -3.740 -2.686 -0.571 H30 6VM 57 6VM H31 H31 H 0 1 N N N 11.882 -5.960 -5.397 -3.264 -1.847 -2.033 H31 6VM 58 6VM H21 H21 H 0 1 N N N 11.845 -2.412 -8.544 1.563 -1.627 -2.710 H21 6VM 59 # 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 6VM C12 C11 SING N N 1 6VM C13 C11 SING N N 2 6VM C14 C11 SING N N 3 6VM C14 C7 SING N N 4 6VM C11 C10 SING N N 5 6VM N2 C7 SING N N 6 6VM N2 C6 SING N N 7 6VM C7 C8 DOUB N N 8 6VM C10 C9 SING N N 9 6VM N1 C6 DOUB Y N 10 6VM N1 N SING Y N 11 6VM C6 C23 SING Y N 12 6VM C8 C9 SING N N 13 6VM C8 C15 SING N N 14 6VM C9 O DOUB N N 15 6VM N C5 SING Y N 16 6VM C23 C15 SING N N 17 6VM C23 C5 DOUB Y N 18 6VM C15 C29 SING N N 19 6VM C15 C30 SING N N 20 6VM C5 C4 SING N N 21 6VM C28 C30 DOUB Y N 22 6VM C28 C27 SING Y N 23 6VM C30 C24 SING Y N 24 6VM C4 C1 SING N N 25 6VM C27 C26 DOUB Y N 26 6VM C3 C1 SING N N 27 6VM C24 C25 DOUB Y N 28 6VM C1 C2 SING N N 29 6VM C1 C SING N N 30 6VM C26 C25 SING Y N 31 6VM C2 H1 SING N N 32 6VM C2 H2 SING N N 33 6VM C2 H3 SING N N 34 6VM C3 H4 SING N N 35 6VM C3 H5 SING N N 36 6VM C3 H6 SING N N 37 6VM C4 H7 SING N N 38 6VM C4 H8 SING N N 39 6VM C12 H9 SING N N 40 6VM C12 H10 SING N N 41 6VM C12 H11 SING N N 42 6VM C13 H12 SING N N 43 6VM C13 H13 SING N N 44 6VM C13 H14 SING N N 45 6VM C14 H15 SING N N 46 6VM C14 H16 SING N N 47 6VM C24 H17 SING N N 48 6VM C25 H18 SING N N 49 6VM C26 H19 SING N N 50 6VM C27 H20 SING N N 51 6VM C10 H22 SING N N 52 6VM C10 H23 SING N N 53 6VM C29 H24 SING N N 54 6VM C29 H25 SING N N 55 6VM C29 H26 SING N N 56 6VM C28 H27 SING N N 57 6VM C H28 SING N N 58 6VM C H29 SING N N 59 6VM C H30 SING N N 60 6VM N H31 SING N N 61 6VM N2 H21 SING N N 62 # 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 6VM InChI InChI 1.03 "InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1" 6VM InChIKey InChI 1.03 YZRXTIGAQRIAEX-XMMPIXPASA-N 6VM SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12" 6VM SMILES CACTVS 3.385 "CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12" 6VM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)CC(C)(C)C)c4ccccc4" 6VM SMILES "OpenEye OEToolkits" 2.0.5 "CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC(C)(C)C)(C)c4ccccc4)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 6VM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6VM "Create component" 2016-07-05 RCSB 6VM "Other modification" 2016-07-05 RCSB 6VM "Initial release" 2018-03-14 RCSB #