data_U1T
# 
_chem_comp.id                                    U1T 
_chem_comp.name                                  "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-08 
_chem_comp.pdbx_modified_date                    2015-07-24 
_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                        318.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1T 
_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        4UVU 
_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 
U1T C13  C13  C 0 1 N N N -51.722 -42.897 24.545 -6.498 0.432  0.011  C13  U1T 1  
U1T C14  C14  C 0 1 N N N -52.290 -42.509 25.875 -7.207 -0.573 -0.916 C14  U1T 2  
U1T C15  C15  C 0 1 N N N -53.737 -42.938 25.564 -6.069 -1.385 -1.576 C15  U1T 3  
U1T C16  C16  C 0 1 N N N -53.992 -42.424 24.137 -4.890 -1.194 -0.590 C16  U1T 4  
U1T N2   N2   N 0 1 N N N -52.659 -42.299 23.598 -5.043 0.214  -0.145 N2   U1T 5  
U1T C12  C12  C 0 1 N N N -52.505 -43.392 22.656 -4.337 0.446  1.122  C12  U1T 6  
U1T C9   C9   C 0 1 Y N N -52.951 -43.237 21.325 -2.851 0.458  0.874  C9   U1T 7  
U1T C10  C10  C 0 1 Y N N -54.169 -43.761 20.886 -2.213 1.647  0.567  C10  U1T 8  
U1T C11  C11  C 0 1 Y N N -54.555 -43.681 19.552 -0.853 1.665  0.340  C11  U1T 9  
U1T C8   C8   C 0 1 Y N N -52.091 -42.684 20.382 -2.129 -0.719 0.960  C8   U1T 10 
U1T C7   C7   C 0 1 Y N N -52.479 -42.609 19.048 -0.768 -0.715 0.734  C7   U1T 11 
U1T C6   C6   C 0 1 Y N N -53.733 -43.055 18.612 -0.119 0.480  0.419  C6   U1T 12 
U1T C5   C5   C 0 1 N N N -53.988 -43.037 17.237 1.339  0.492  0.176  C5   U1T 13 
U1T C4   C4   C 0 1 N N N -54.857 -43.985 16.681 2.028  -0.674 0.260  C4   U1T 14 
U1T C3   C3   C 0 1 Y N N -55.044 -44.079 15.316 3.469  -0.673 0.021  C3   U1T 15 
U1T C17  C17  C 0 1 Y N N -55.981 -45.002 14.789 4.229  -1.842 0.093  C17  U1T 16 
U1T C21  C21  C 0 1 N N N -56.761 -45.867 15.615 3.570  -3.156 0.424  C21  U1T 17 
U1T C18  C18  C 0 1 Y N N -56.140 -45.075 13.414 5.575  -1.789 -0.139 C18  U1T 18 
U1T C19  C19  C 0 1 Y N N -55.371 -44.258 12.581 6.199  -0.586 -0.446 C19  U1T 19 
U1T C20  C20  C 0 1 Y N N -54.457 -43.335 13.105 5.475  0.584  -0.524 C20  U1T 20 
U1T C2   C2   C 0 1 Y N N -54.289 -43.227 14.468 4.100  0.555  -0.292 C2   U1T 21 
U1T C1   C1   C 0 1 N N N -53.386 -42.291 15.018 3.277  1.768  -0.361 C1   U1T 22 
U1T O1   O1   O 0 1 N N N -52.686 -41.512 14.347 3.786  2.841  -0.627 O1   U1T 23 
U1T N1   N1   N 0 1 N N N -53.224 -42.254 16.372 1.952  1.682  -0.133 N1   U1T 24 
U1T H131 H131 H 0 0 N N N -50.710 -42.486 24.413 -6.755 1.451  -0.279 H131 U1T 25 
U1T H132 H132 H 0 0 N N N -51.691 -43.991 24.433 -6.791 0.253  1.046  H132 U1T 26 
U1T H141 H141 H 0 0 N N N -51.848 -43.076 26.708 -7.855 -1.230 -0.337 H141 U1T 27 
U1T H142 H142 H 0 0 N N N -52.200 -41.431 26.077 -7.784 -0.045 -1.675 H142 U1T 28 
U1T H151 H151 H 0 0 N N N -53.836 -44.033 25.607 -6.342 -2.438 -1.653 H151 U1T 29 
U1T H152 H152 H 0 0 N N N -54.440 -42.479 26.274 -5.823 -0.977 -2.556 H152 U1T 30 
U1T H161 H161 H 0 0 N N N -54.588 -43.144 23.557 -4.981 -1.877 0.255  H161 U1T 31 
U1T H162 H162 H 0 0 N N N -54.506 -41.451 24.152 -3.936 -1.336 -1.099 H162 U1T 32 
U1T H121 H121 H 0 0 N N N -51.430 -43.622 22.608 -4.644 1.406  1.539  H121 U1T 33 
U1T H122 H122 H 0 0 N N N -53.046 -44.253 23.075 -4.582 -0.350 1.825  H122 U1T 34 
U1T H10  H10  H 0 1 N N N -54.826 -44.239 21.598 -2.782 2.563  0.506  H10  U1T 35 
U1T H8   H8   H 0 1 N N N -51.123 -42.313 20.685 -2.632 -1.643 1.204  H8   U1T 36 
U1T H11  H11  H 0 1 N N N -55.498 -44.106 19.241 -0.356 2.594  0.100  H11  U1T 37 
U1T H7   H7   H 0 1 N N N -51.792 -42.194 18.326 -0.206 -1.635 0.801  H7   U1T 38 
U1T H4   H4   H 0 1 N N N -55.393 -44.657 17.335 1.516  -1.593 0.501  H4   U1T 39 
U1T H1   H1   H 0 1 N N N -52.533 -41.643 16.758 1.414  2.488  -0.184 H1   U1T 40 
U1T H211 H211 H 0 0 N N N -57.706 -45.369 15.879 3.245  -3.642 -0.496 H211 U1T 41 
U1T H212 H212 H 0 0 N N N -56.977 -46.798 15.070 4.280  -3.799 0.943  H212 U1T 42 
U1T H213 H213 H 0 0 N N N -56.201 -46.101 16.533 2.706  -2.977 1.065  H213 U1T 43 
U1T H18  H18  H 0 1 N N N -56.856 -45.762 12.988 6.162  -2.694 -0.083 H18  U1T 44 
U1T H19  H19  H 0 1 N N N -55.484 -44.340 11.510 7.264  -0.567 -0.626 H19  U1T 45 
U1T H20  H20  H 0 1 N N N -53.883 -42.707 12.440 5.968  1.514  -0.762 H20  U1T 46 
# 
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 
U1T C13 C14  SING N N 1  
U1T C13 N2   SING N N 2  
U1T C14 C15  SING N N 3  
U1T C15 C16  SING N N 4  
U1T C16 N2   SING N N 5  
U1T N2  C12  SING N N 6  
U1T C12 C9   SING N N 7  
U1T C9  C10  SING Y N 8  
U1T C9  C8   DOUB Y N 9  
U1T C10 C11  DOUB Y N 10 
U1T C11 C6   SING Y N 11 
U1T C8  C7   SING Y N 12 
U1T C7  C6   DOUB Y N 13 
U1T C6  C5   SING N N 14 
U1T C5  C4   DOUB N N 15 
U1T C5  N1   SING N N 16 
U1T C4  C3   SING N N 17 
U1T C3  C17  SING Y N 18 
U1T C3  C2   DOUB Y N 19 
U1T C17 C21  SING N N 20 
U1T C17 C18  DOUB Y N 21 
U1T C18 C19  SING Y N 22 
U1T C19 C20  DOUB Y N 23 
U1T C20 C2   SING Y N 24 
U1T C2  C1   SING N N 25 
U1T C1  O1   DOUB N N 26 
U1T C1  N1   SING N N 27 
U1T C13 H131 SING N N 28 
U1T C13 H132 SING N N 29 
U1T C14 H141 SING N N 30 
U1T C14 H142 SING N N 31 
U1T C15 H151 SING N N 32 
U1T C15 H152 SING N N 33 
U1T C16 H161 SING N N 34 
U1T C16 H162 SING N N 35 
U1T C12 H121 SING N N 36 
U1T C12 H122 SING N N 37 
U1T C10 H10  SING N N 38 
U1T C8  H8   SING N N 39 
U1T C11 H11  SING N N 40 
U1T C7  H7   SING N N 41 
U1T C4  H4   SING N N 42 
U1T N1  H1   SING N N 43 
U1T C21 H211 SING N N 44 
U1T C21 H212 SING N N 45 
U1T C21 H213 SING N N 46 
U1T C18 H18  SING N N 47 
U1T C19 H19  SING N N 48 
U1T C20 H20  SING N N 49 
# 
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 
U1T SMILES           ACDLabs              12.01 "O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C"                                                                                              
U1T InChI            InChI                1.03  "InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)" 
U1T InChIKey         InChI                1.03  INONXBKKVSBONG-UHFFFAOYSA-N                                                                                                             
U1T SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3"                                                                                              
U1T SMILES           CACTVS               3.385 "Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3"                                                                                              
U1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4"                                                                                                
U1T SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4"                                                                                                
# 
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 
U1T "SYSTEMATIC NAME" ACDLabs              12.01 "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one" 
U1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-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 
U1T "Create component" 2014-08-08 EBI  
U1T "Initial release"  2015-07-29 RCSB 
# 
