data_9OL
# 
_chem_comp.id                                    9OL 
_chem_comp.name                                  "5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-14 
_chem_comp.pdbx_modified_date                    2018-09-28 
_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                        334.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9OL 
_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        6A1G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
9OL C7  C1  C 0 1 Y N N -15.290 14.903 -18.588 -0.534 0.830  0.148  C7  9OL 1  
9OL C4  C2  C 0 1 Y N N -10.887 15.436 -17.084 -3.704 -2.705 -0.300 C4  9OL 2  
9OL C5  C3  C 0 1 Y N N -14.258 15.687 -18.107 -0.831 -0.429 -0.377 C5  9OL 3  
9OL C6  C4  C 0 1 Y N N -16.664 16.884 -18.808 1.700  0.644  -0.715 C6  9OL 4  
9OL C3  C5  C 0 1 Y N N -16.496 15.503 -18.937 0.722  1.367  -0.028 C3  9OL 5  
9OL C2  C6  C 0 1 Y N N -15.621 17.651 -18.323 1.405  -0.623 -1.223 C2  9OL 6  
9OL C1  C7  C 0 1 Y N N -14.425 17.063 -17.972 0.147  -1.156 -1.054 C1  9OL 7  
9OL C8  C8  C 0 1 Y N N -12.926 13.717 -17.457 -3.230 -0.103 0.137  C8  9OL 8  
9OL C9  C9  C 0 1 Y N N -13.026 15.082 -17.697 -2.201 -0.967 -0.225 C9  9OL 9  
9OL C10 C10 C 0 1 Y N N -11.685 13.306 -16.992 -4.510 -0.627 0.295  C10 9OL 10 
9OL C11 C11 C 0 1 N N N -18.666 17.934 -18.098 3.203  2.310  -1.645 C11 9OL 11 
9OL C12 C12 C 0 1 N N N -17.915 17.561 -19.137 3.046  1.220  -0.904 C12 9OL 12 
9OL C13 C13 C 0 1 N N N -15.085 13.422 -18.727 -1.578 1.586  0.927  C13 9OL 13 
9OL C14 C14 C 0 1 N N N -17.418 17.884 -21.662 4.057  0.558  1.263  C14 9OL 14 
9OL C15 C15 C 0 1 N N N -19.753 17.309 -20.849 4.377  -0.869 -0.758 C15 9OL 15 
9OL C16 C16 C 0 1 N N N -18.069 18.562 -22.862 5.245  -0.156 1.911  C16 9OL 16 
9OL C17 C17 C 0 1 N N N -20.325 18.050 -22.051 5.555  -1.543 -0.052 C17 9OL 17 
9OL C18 C18 C 0 1 N N N -18.395 17.880 -20.505 4.242  0.571  -0.257 C18 9OL 18 
9OL C19 C19 C 0 1 N N N -14.131 12.812 -17.698 -2.963 1.363  0.326  C19 9OL 19 
9OL C20 C20 C 0 1 N N N -14.907 12.552 -16.429 -4.019 1.952  1.263  C20 9OL 20 
9OL C21 C21 C 0 1 N N N -13.722 11.468 -18.246 -3.044 2.069  -1.029 C21 9OL 21 
9OL N22 N1  N 0 1 Y N N -12.032 15.959 -17.510 -2.477 -2.248 -0.453 N22 9OL 22 
9OL N23 N2  N 0 1 Y N N -10.661 14.157 -16.805 -4.700 -1.926 0.070  N23 9OL 23 
9OL N24 N3  N 0 1 N N N -19.400 18.033 -23.188 5.330  -1.530 1.399  N24 9OL 24 
9OL N25 N4  N 0 1 N N N -11.411 11.976 -16.677 -5.565 0.187  0.678  N25 9OL 25 
9OL H1  H1  H 0 1 N N N -10.059 16.117 -16.952 -3.899 -3.751 -0.484 H1  9OL 26 
9OL H2  H2  H 0 1 N N N -17.308 14.897 -19.310 0.950  2.346  0.365  H2  9OL 27 
9OL H3  H3  H 0 1 N N N -15.744 18.719 -18.218 2.164  -1.184 -1.748 H3  9OL 28 
9OL H4  H4  H 0 1 N N N -13.617 17.670 -17.592 -0.083 -2.136 -1.446 H4  9OL 29 
9OL H5  H5  H 0 1 N N N -18.334 17.730 -17.091 4.188  2.731  -1.784 H5  9OL 30 
9OL H6  H6  H 0 1 N N N -19.605 18.440 -18.265 2.346  2.775  -2.109 H6  9OL 31 
9OL H7  H7  H 0 1 N N N -16.063 12.929 -18.623 -1.575 1.241  1.961  H7  9OL 32 
9OL H8  H8  H 0 1 N N N -14.680 13.224 -19.730 -1.343 2.650  0.903  H8  9OL 33 
9OL H9  H9  H 0 1 N N N -17.152 16.849 -21.923 3.135  0.032  1.513  H9  9OL 34 
9OL H10 H10 H 0 1 N N N -16.510 18.435 -21.375 4.002  1.583  1.632  H10 9OL 35 
9OL H11 H11 H 0 1 N N N -20.429 17.427 -19.989 4.551  -0.865 -1.834 H11 9OL 36 
9OL H12 H12 H 0 1 N N N -19.651 16.241 -21.091 3.460  -1.418 -0.541 H12 9OL 37 
9OL H13 H13 H 0 1 N N N -17.416 18.423 -23.736 6.164  0.378  1.672  H13 9OL 38 
9OL H14 H14 H 0 1 N N N -18.166 19.636 -22.644 5.109  -0.180 2.992  H14 9OL 39 
9OL H15 H15 H 0 1 N N N -20.521 19.094 -21.766 5.645  -2.573 -0.396 H15 9OL 40 
9OL H16 H16 H 0 1 N N N -21.268 17.569 -22.351 6.473  -1.002 -0.282 H16 9OL 41 
9OL H17 H17 H 0 1 N N N -18.627 18.951 -20.414 5.143  1.130  -0.509 H17 9OL 42 
9OL H18 H18 H 0 1 N N N -14.239 12.112 -15.674 -3.632 2.862  1.721  H18 9OL 43 
9OL H19 H19 H 0 1 N N N -15.316 13.500 -16.049 -4.920 2.185  0.695  H19 9OL 44 
9OL H20 H20 H 0 1 N N N -15.731 11.855 -16.640 -4.259 1.227  2.042  H20 9OL 45 
9OL H21 H21 H 0 1 N N N -13.031 10.980 -17.543 -2.286 1.660  -1.698 H21 9OL 46 
9OL H22 H22 H 0 1 N N N -14.615 10.839 -18.379 -4.032 1.912  -1.462 H22 9OL 47 
9OL H23 H23 H 0 1 N N N -13.222 11.605 -19.216 -2.872 3.136  -0.894 H23 9OL 48 
9OL H24 H24 H 0 1 N N N -19.790 18.587 -23.923 6.047  -2.052 1.881  H24 9OL 49 
9OL H26 H26 H 0 1 N N N -10.467 11.896 -16.358 -5.735 1.015  0.203  H26 9OL 50 
9OL H27 H27 H 0 1 N N N -12.033 11.669 -15.957 -6.132 -0.072 1.421  H27 9OL 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 
9OL N24 C16 SING N N 1  
9OL N24 C17 SING N N 2  
9OL C16 C14 SING N N 3  
9OL C17 C15 SING N N 4  
9OL C14 C18 SING N N 5  
9OL C15 C18 SING N N 6  
9OL C18 C12 SING N N 7  
9OL C12 C6  SING N N 8  
9OL C12 C11 DOUB N N 9  
9OL C3  C6  DOUB Y N 10 
9OL C3  C7  SING Y N 11 
9OL C6  C2  SING Y N 12 
9OL C13 C7  SING N N 13 
9OL C13 C19 SING N N 14 
9OL C7  C5  DOUB Y N 15 
9OL C2  C1  DOUB Y N 16 
9OL C21 C19 SING N N 17 
9OL C5  C1  SING Y N 18 
9OL C5  C9  SING N N 19 
9OL C19 C8  SING N N 20 
9OL C19 C20 SING N N 21 
9OL C9  N22 DOUB Y N 22 
9OL C9  C8  SING Y N 23 
9OL N22 C4  SING Y N 24 
9OL C8  C10 DOUB Y N 25 
9OL C4  N23 DOUB Y N 26 
9OL C10 N23 SING Y N 27 
9OL C10 N25 SING N N 28 
9OL C4  H1  SING N N 29 
9OL C3  H2  SING N N 30 
9OL C2  H3  SING N N 31 
9OL C1  H4  SING N N 32 
9OL C11 H5  SING N N 33 
9OL C11 H6  SING N N 34 
9OL C13 H7  SING N N 35 
9OL C13 H8  SING N N 36 
9OL C14 H9  SING N N 37 
9OL C14 H10 SING N N 38 
9OL C15 H11 SING N N 39 
9OL C15 H12 SING N N 40 
9OL C16 H13 SING N N 41 
9OL C16 H14 SING N N 42 
9OL C17 H15 SING N N 43 
9OL C17 H16 SING N N 44 
9OL C18 H17 SING N N 45 
9OL C20 H18 SING N N 46 
9OL C20 H19 SING N N 47 
9OL C20 H20 SING N N 48 
9OL C21 H21 SING N N 49 
9OL C21 H22 SING N N 50 
9OL C21 H23 SING N N 51 
9OL N24 H24 SING N N 52 
9OL N25 H26 SING N N 53 
9OL N25 H27 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 
9OL SMILES           ACDLabs              12.01 "c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C"                                                                                                 
9OL InChI            InChI                1.03  "InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)" 
9OL InChIKey         InChI                1.03  CFHXHGOVQUZDEY-UHFFFAOYSA-N                                                                                                                         
9OL SMILES_CANONICAL CACTVS               3.385 "CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4"                                                                                                        
9OL SMILES           CACTVS               3.385 "CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4"                                                                                                        
9OL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C"                                                                                                       
9OL SMILES           "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)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 
9OL "SYSTEMATIC NAME" ACDLabs              12.01 "5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine" 
9OL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5,5-dimethyl-8-(1-piperidin-4-ylethenyl)-6~{H}-benzo[h]quinazolin-4-amine"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9OL "Create component" 2018-06-14 PDBJ 
9OL "Initial release"  2018-10-03 RCSB 
# 
