data_6VK
# 
_chem_comp.id                                    6VK 
_chem_comp.name                                  "(4~{S})-3-cyclopropyl-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                               "C22 H25 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                        347.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6VK 
_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        5KPK 
_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 
6VK O   O1  O 0 1 N N N 15.628 -2.007 0.496  -1.540 -1.724 1.664  O   6VK 1  
6VK C4  C1  C 0 1 N N N 15.540 -2.301 -0.688 -2.039 -0.969 0.853  C4  6VK 2  
6VK C5  C2  C 0 1 N N N 14.634 -3.389 -1.130 -1.211 -0.085 0.137  C5  6VK 3  
6VK C6  C3  C 0 1 N N N 14.657 -3.768 -2.439 -1.729 0.756  -0.783 C6  6VK 4  
6VK C7  C4  C 0 1 N N N 15.522 -3.049 -3.448 -3.212 0.752  -1.083 C7  6VK 5  
6VK C1  C5  C 0 1 N N N 15.839 -1.590 -3.097 -3.993 0.382  0.179  C1  6VK 6  
6VK C2  C6  C 0 1 N N N 14.597 -0.725 -3.083 -5.490 0.344  -0.134 C2  6VK 7  
6VK C   C7  C 0 1 N N N 16.833 -1.071 -4.143 -3.720 1.413  1.276  C   6VK 8  
6VK C3  C8  C 0 1 N N N 16.448 -1.607 -1.696 -3.526 -1.007 0.637  C3  6VK 9  
6VK C14 C9  C 0 1 N N S 13.777 -4.063 -0.080 0.268  -0.150 0.454  C14 6VK 10 
6VK C15 C10 C 0 1 N N N 14.607 -4.830 0.939  0.462  -0.184 1.971  C15 6VK 11 
6VK C16 C11 C 0 1 Y N N 12.781 -3.120 0.560  0.857  -1.397 -0.155 C16 6VK 12 
6VK C17 C12 C 0 1 Y N N 12.640 -2.939 1.959  0.697  -1.649 -1.505 C17 6VK 13 
6VK C18 C13 C 0 1 Y N N 11.638 -2.096 2.448  1.237  -2.793 -2.063 C18 6VK 14 
6VK C19 C14 C 0 1 Y N N 10.792 -1.425 1.598  1.937  -3.684 -1.271 C19 6VK 15 
6VK C20 C15 C 0 1 Y N N 10.922 -1.613 0.207  2.097  -3.432 0.079  C20 6VK 16 
6VK C21 C16 C 0 1 Y N N 11.904 -2.451 -0.302 1.562  -2.285 0.636  C21 6VK 17 
6VK C13 C17 C 0 1 Y N N 13.017 -5.129 -0.761 0.963  1.057  -0.110 C13 6VK 18 
6VK C9  C18 C 0 1 Y N N 12.045 -6.109 -0.254 2.192  1.538  0.127  C9  6VK 19 
6VK C10 C19 C 0 1 N N N 11.468 -6.220 1.103  3.211  0.947  1.067  C10 6VK 20 
6VK C11 C20 C 0 1 N N N 11.623 -7.408 2.010  4.402  1.824  1.460  C11 6VK 21 
6VK C12 C21 C 0 1 N N N 10.307 -7.178 1.255  4.601  0.646  0.504  C12 6VK 22 
6VK N2  N1  N 0 1 Y N N 11.625 -6.933 -1.358 2.353  2.649  -0.629 N2  6VK 23 
6VK N1  N2  N 0 1 Y N N 12.315 -6.528 -2.532 1.171  2.855  -1.360 N1  6VK 24 
6VK C8  C22 C 0 1 Y N N 13.103 -5.519 -2.152 0.338  1.908  -1.052 C8  6VK 25 
6VK N   N3  N 0 1 N N N 13.972 -4.809 -3.022 -0.966 1.653  -1.488 N   6VK 26 
6VK H1  H1  H 0 1 N N N 15.002 -3.063 -4.417 -3.514 1.745  -1.418 H1  6VK 27 
6VK H2  H2  H 0 1 N N N 16.473 -3.595 -3.535 -3.424 0.026  -1.867 H2  6VK 28 
6VK H3  H3  H 0 1 N N N 13.892 -1.107 -2.330 -5.681 -0.399 -0.908 H3  6VK 29 
6VK H4  H4  H 0 1 N N N 14.874 0.310  -2.835 -6.043 0.080  0.768  H4  6VK 30 
6VK H5  H5  H 0 1 N N N 14.122 -0.749 -4.075 -5.813 1.325  -0.483 H5  6VK 31 
6VK H6  H6  H 0 1 N N N 17.084 -0.023 -3.922 -4.034 2.399  0.934  H6  6VK 32 
6VK H7  H7  H 0 1 N N N 17.748 -1.681 -4.114 -4.279 1.145  2.173  H7  6VK 33 
6VK H8  H8  H 0 1 N N N 16.380 -1.137 -5.143 -2.654 1.428  1.503  H8  6VK 34 
6VK H9  H9  H 0 1 N N N 17.410 -2.139 -1.733 -3.771 -1.745 -0.127 H9  6VK 35 
6VK H10 H10 H 0 1 N N N 16.615 -0.570 -1.369 -4.021 -1.269 1.572  H10 6VK 36 
6VK H11 H11 H 0 1 N N N 13.940 -5.299 1.677  -0.001 -1.084 2.376  H11 6VK 37 
6VK H12 H12 H 0 1 N N N 15.191 -5.608 0.425  1.528  -0.189 2.201  H12 6VK 38 
6VK H13 H13 H 0 1 N N N 15.291 -4.137 1.451  -0.001 0.696  2.416  H13 6VK 39 
6VK H14 H14 H 0 1 N N N 13.303 -3.449 2.643  0.150  -0.953 -2.123 H14 6VK 40 
6VK H15 H15 H 0 1 N N N 11.526 -1.970 3.515  1.112  -2.990 -3.117 H15 6VK 41 
6VK H16 H16 H 0 1 N N N 10.036 -0.761 1.991  2.358  -4.578 -1.707 H16 6VK 42 
6VK H17 H17 H 0 1 N N N 10.252 -1.101 -0.468 2.643  -4.129 0.697  H17 6VK 43 
6VK H18 H18 H 0 1 N N N 11.992 -2.588 -1.370 1.686  -2.088 1.690  H18 6VK 44 
6VK H19 H19 H 0 1 N N N 11.334 -5.262 1.628  2.816  0.268  1.822  H19 6VK 45 
6VK H20 H20 H 0 1 N N N 12.285 -8.238 1.722  4.448  2.828  1.038  H20 6VK 46 
6VK H21 H21 H 0 1 N N N 11.664 -7.267 3.100  4.790  1.722  2.473  H21 6VK 47 
6VK H22 H22 H 0 1 N N N 9.403  -6.869 1.801  5.121  -0.231 0.888  H22 6VK 48 
6VK H23 H23 H 0 1 N N N 10.024 -7.840 0.423  4.779  0.875  -0.547 H23 6VK 49 
6VK H24 H24 H 0 1 N N N 10.954 -7.673 -1.306 3.147  3.205  -0.661 H24 6VK 50 
6VK H25 H25 H 0 1 N N N 14.078 -5.048 -3.987 -1.324 2.100  -2.271 H25 6VK 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 
6VK C   C1  SING N N 1  
6VK C7  C1  SING N N 2  
6VK C7  C6  SING N N 3  
6VK C1  C2  SING N N 4  
6VK C1  C3  SING N N 5  
6VK N   C6  SING N N 6  
6VK N   C8  SING N N 7  
6VK N1  C8  DOUB Y N 8  
6VK N1  N2  SING Y N 9  
6VK C6  C5  DOUB N N 10 
6VK C8  C13 SING Y N 11 
6VK C3  C4  SING N N 12 
6VK N2  C9  SING Y N 13 
6VK C5  C4  SING N N 14 
6VK C5  C14 SING N N 15 
6VK C13 C9  DOUB Y N 16 
6VK C13 C14 SING N N 17 
6VK C4  O   DOUB N N 18 
6VK C21 C20 DOUB Y N 19 
6VK C21 C16 SING Y N 20 
6VK C9  C10 SING N N 21 
6VK C14 C16 SING N N 22 
6VK C14 C15 SING N N 23 
6VK C20 C19 SING Y N 24 
6VK C16 C17 DOUB Y N 25 
6VK C10 C12 SING N N 26 
6VK C10 C11 SING N N 27 
6VK C12 C11 SING N N 28 
6VK C19 C18 DOUB Y N 29 
6VK C17 C18 SING Y N 30 
6VK C7  H1  SING N N 31 
6VK C7  H2  SING N N 32 
6VK C2  H3  SING N N 33 
6VK C2  H4  SING N N 34 
6VK C2  H5  SING N N 35 
6VK C   H6  SING N N 36 
6VK C   H7  SING N N 37 
6VK C   H8  SING N N 38 
6VK C3  H9  SING N N 39 
6VK C3  H10 SING N N 40 
6VK C15 H11 SING N N 41 
6VK C15 H12 SING N N 42 
6VK C15 H13 SING N N 43 
6VK C17 H14 SING N N 44 
6VK C18 H15 SING N N 45 
6VK C19 H16 SING N N 46 
6VK C20 H17 SING N N 47 
6VK C21 H18 SING N N 48 
6VK C10 H19 SING N N 49 
6VK C11 H20 SING N N 50 
6VK C11 H21 SING N N 51 
6VK C12 H22 SING N N 52 
6VK C12 H23 SING N N 53 
6VK N2  H24 SING N N 54 
6VK N   H25 SING N N 55 
# 
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 
6VK InChI            InChI                1.03  "InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1" 
6VK InChIKey         InChI                1.03  YKPIWOGXCSQLFH-JOCHJYFZSA-N                                                                                                                              
6VK SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C@]2(C)c5ccccc5"                                                                                                 
6VK SMILES           CACTVS               3.385 "CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5"                                                                                                  
6VK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)C4CC4)c5ccccc5"                                                                                                
6VK SMILES           "OpenEye OEToolkits" 2.0.5 "CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)C4CC4)(C)c5ccccc5)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 
6VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-3-cyclopropyl-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 
6VK "Create component" 2016-07-05 RCSB 
6VK "Initial release"  2018-03-14 RCSB 
# 
