data_3J5 # _chem_comp.id 3J5 _chem_comp.name "2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-22 _chem_comp.pdbx_modified_date 2015-05-08 _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 455.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3J5 _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 4W6E _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 3J5 C1 C1 C 0 1 Y N N 14.275 23.616 -27.067 -2.554 -0.960 -0.871 C1 3J5 1 3J5 C2 C2 C 0 1 Y N N 14.302 24.946 -27.477 -3.925 -1.116 -0.828 C2 3J5 2 3J5 C3 C3 C 0 1 Y N N 15.539 25.544 -27.785 -4.669 -0.351 0.066 C3 3J5 3 3J5 C7 C4 C 0 1 Y N N 16.308 21.045 -25.470 0.360 -0.929 0.088 C7 3J5 4 3J5 C8 C5 C 0 1 Y N N 16.467 19.696 -25.198 1.724 -0.744 0.085 C8 3J5 5 3J5 C9 C6 C 0 1 Y N N 15.891 18.733 -26.031 2.253 0.546 -0.009 C9 3J5 6 3J5 C10 C7 C 0 1 Y N N 15.127 19.162 -27.116 1.396 1.647 -0.099 C10 3J5 7 3J5 C11 C8 C 0 1 Y N N 14.999 20.509 -27.399 0.033 1.459 -0.096 C11 3J5 8 3J5 C12 C9 C 0 1 N N N 16.071 17.286 -25.788 3.716 0.746 -0.011 C12 3J5 9 3J5 C13 C10 C 0 1 N N N 17.173 15.545 -24.480 5.533 2.251 -0.111 C13 3J5 10 3J5 C14 C11 C 0 1 Y N N 16.488 14.597 -25.372 6.422 1.084 -0.014 C14 3J5 11 3J5 C15 C12 C 0 1 Y N N 16.616 13.218 -25.191 7.809 1.214 -0.012 C15 3J5 12 3J5 C16 C13 C 0 1 Y N N 15.985 12.359 -26.077 8.594 0.085 0.081 C16 3J5 13 3J5 C19 C14 C 0 1 Y N N 15.706 15.105 -26.418 5.833 -0.198 0.085 C19 3J5 14 3J5 C20 C15 C 0 1 N N N 14.228 14.751 -28.459 6.048 -2.698 0.282 C20 3J5 15 3J5 C21 C16 C 0 1 N N N 16.886 27.602 -28.096 -6.650 -0.276 -1.208 C21 3J5 16 3J5 C22 C17 C 0 1 N N N 16.929 28.756 -29.100 -8.157 -0.529 -1.131 C22 3J5 17 3J5 C24 C18 C 0 1 N N N 14.414 27.694 -28.293 -6.642 0.393 1.118 C24 3J5 18 3J5 O O1 O 0 1 N N N 17.890 15.205 -23.544 5.981 3.380 -0.194 O 3J5 19 3J5 N1 N1 N 0 1 N N N 16.925 16.872 -24.744 4.199 2.023 -0.104 N1 3J5 20 3J5 C18 C19 C 0 1 Y N N 15.076 14.234 -27.321 6.656 -1.323 0.183 C18 3J5 21 3J5 O1 O2 O 0 1 N N N 14.052 13.790 -29.487 7.089 -3.675 0.352 O1 3J5 22 3J5 C17 C20 C 0 1 Y N N 15.231 12.861 -27.125 8.015 -1.173 0.172 C17 3J5 23 3J5 N2 N2 N 0 1 N N N 15.515 16.446 -26.619 4.489 -0.305 0.081 N2 3J5 24 3J5 C6 C21 C 0 1 Y N N 15.579 21.478 -26.581 -0.494 0.170 -0.008 C6 3J5 25 3J5 C5 C22 C 0 1 Y N N 15.495 22.924 -26.938 -1.963 -0.031 -0.005 C5 3J5 26 3J5 C C23 C 0 1 N N N 12.941 23.002 -26.727 -1.714 -1.773 -1.820 C 3J5 27 3J5 C4 C24 C 0 1 Y N N 16.650 23.588 -27.325 -2.774 0.702 0.858 C4 3J5 28 3J5 N N3 N 0 1 Y N N 16.698 24.863 -27.736 -4.079 0.520 0.872 N 3J5 29 3J5 N3 N4 N 0 1 N N N 15.618 26.868 -28.185 -6.049 -0.502 0.114 N3 3J5 30 3J5 C23 C25 C 0 1 N N S 14.420 28.997 -29.081 -8.150 0.140 1.196 C23 3J5 31 3J5 C25 C26 C 0 1 N N N 14.000 28.796 -30.529 -8.404 -1.305 1.632 C25 3J5 32 3J5 N4 N5 N 0 1 N N N 15.756 29.641 -28.950 -8.750 0.365 -0.127 N4 3J5 33 3J5 C26 C27 C 0 1 N N N 15.860 30.503 -27.765 -8.619 1.771 -0.531 C26 3J5 34 3J5 H1 H1 H 0 1 N N N 13.386 25.512 -27.558 -4.415 -1.823 -1.482 H1 3J5 35 3J5 H2 H2 H 0 1 N N N 16.755 21.775 -24.812 -0.049 -1.926 0.161 H2 3J5 36 3J5 H3 H3 H 0 1 N N N 17.040 19.386 -24.336 2.385 -1.595 0.156 H3 3J5 37 3J5 H4 H4 H 0 1 N N N 14.630 18.435 -27.741 1.804 2.644 -0.171 H4 3J5 38 3J5 H5 H5 H 0 1 N N N 14.439 20.817 -28.270 -0.629 2.309 -0.166 H5 3J5 39 3J5 H6 H6 H 0 1 N N N 17.199 12.826 -24.371 8.265 2.190 -0.083 H6 3J5 40 3J5 H7 H7 H 0 1 N N N 16.082 11.291 -25.949 9.670 0.180 0.083 H7 3J5 41 3J5 H8 H8 H 0 1 N N N 14.716 15.639 -28.887 5.431 -2.759 1.178 H8 3J5 42 3J5 H9 H9 H 0 1 N N N 13.240 15.030 -28.064 5.432 -2.887 -0.597 H9 3J5 43 3J5 H10 H10 H 0 1 N N N 17.716 26.912 -28.307 -6.203 -0.959 -1.931 H10 3J5 44 3J5 H11 H11 H 0 1 N N N 16.996 28.007 -27.079 -6.469 0.753 -1.519 H11 3J5 45 3J5 H12 H12 H 0 1 N N N 16.939 28.344 -30.120 -8.609 -0.334 -2.103 H12 3J5 46 3J5 H13 H13 H 0 1 N N N 17.844 29.343 -28.933 -8.338 -1.566 -0.847 H13 3J5 47 3J5 H14 H14 H 0 1 N N N 14.120 27.953 -27.265 -6.190 0.198 2.091 H14 3J5 48 3J5 H15 H15 H 0 1 N N N 13.639 27.058 -28.747 -6.461 1.429 0.834 H15 3J5 49 3J5 H16 H16 H 0 1 N N N 17.365 17.567 -24.176 3.582 2.769 -0.167 H16 3J5 50 3J5 H17 H17 H 0 1 N N N 13.514 14.159 -30.178 6.770 -4.586 0.418 H17 3J5 51 3J5 H18 H18 H 0 1 N N N 14.752 12.174 -27.806 8.646 -2.047 0.236 H18 3J5 52 3J5 H19 H19 H 0 1 N N N 12.513 22.532 -27.625 -1.410 -2.701 -1.334 H19 3J5 53 3J5 H20 H20 H 0 1 N N N 13.077 22.241 -25.945 -2.295 -2.005 -2.713 H20 3J5 54 3J5 H21 H21 H 0 1 N N N 12.259 23.785 -26.363 -0.828 -1.204 -2.101 H21 3J5 55 3J5 H22 H22 H 0 1 N N N 17.578 23.037 -27.293 -2.327 1.421 1.530 H22 3J5 56 3J5 H23 H23 H 0 1 N N N 13.680 29.664 -28.615 -8.596 0.822 1.919 H23 3J5 57 3J5 H24 H24 H 0 1 N N N 13.010 28.319 -30.561 -7.956 -1.987 0.908 H24 3J5 58 3J5 H25 H25 H 0 1 N N N 13.953 29.771 -31.036 -7.958 -1.472 2.612 H25 3J5 59 3J5 H26 H26 H 0 1 N N N 14.734 28.153 -31.038 -9.477 -1.485 1.685 H26 3J5 60 3J5 H28 H28 H 0 1 N N N 14.967 31.141 -27.696 -9.069 1.910 -1.514 H28 3J5 61 3J5 H29 H29 H 0 1 N N N 15.935 29.878 -26.863 -9.128 2.407 0.194 H29 3J5 62 3J5 H30 H30 H 0 1 N N N 16.757 31.135 -27.849 -7.564 2.041 -0.573 H30 3J5 63 # 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 3J5 C25 C23 SING N N 1 3J5 O1 C20 SING N N 2 3J5 C22 N4 SING N N 3 3J5 C22 C21 SING N N 4 3J5 C23 N4 SING N N 5 3J5 C23 C24 SING N N 6 3J5 N4 C26 SING N N 7 3J5 C20 C18 SING N N 8 3J5 C24 N3 SING N N 9 3J5 N3 C21 SING N N 10 3J5 N3 C3 SING N N 11 3J5 C3 N DOUB Y N 12 3J5 C3 C2 SING Y N 13 3J5 N C4 SING Y N 14 3J5 C2 C1 DOUB Y N 15 3J5 C11 C10 DOUB Y N 16 3J5 C11 C6 SING Y N 17 3J5 C4 C5 DOUB Y N 18 3J5 C18 C17 DOUB Y N 19 3J5 C18 C19 SING Y N 20 3J5 C17 C16 SING Y N 21 3J5 C10 C9 SING Y N 22 3J5 C1 C5 SING Y N 23 3J5 C1 C SING N N 24 3J5 C5 C6 SING N N 25 3J5 N2 C19 SING N N 26 3J5 N2 C12 DOUB N N 27 3J5 C6 C7 DOUB Y N 28 3J5 C19 C14 DOUB Y N 29 3J5 C16 C15 DOUB Y N 30 3J5 C9 C12 SING N N 31 3J5 C9 C8 DOUB Y N 32 3J5 C12 N1 SING N N 33 3J5 C7 C8 SING Y N 34 3J5 C14 C15 SING Y N 35 3J5 C14 C13 SING N N 36 3J5 N1 C13 SING N N 37 3J5 C13 O DOUB N N 38 3J5 C2 H1 SING N N 39 3J5 C7 H2 SING N N 40 3J5 C8 H3 SING N N 41 3J5 C10 H4 SING N N 42 3J5 C11 H5 SING N N 43 3J5 C15 H6 SING N N 44 3J5 C16 H7 SING N N 45 3J5 C20 H8 SING N N 46 3J5 C20 H9 SING N N 47 3J5 C21 H10 SING N N 48 3J5 C21 H11 SING N N 49 3J5 C22 H12 SING N N 50 3J5 C22 H13 SING N N 51 3J5 C24 H14 SING N N 52 3J5 C24 H15 SING N N 53 3J5 N1 H16 SING N N 54 3J5 O1 H17 SING N N 55 3J5 C17 H18 SING N N 56 3J5 C H19 SING N N 57 3J5 C H20 SING N N 58 3J5 C H21 SING N N 59 3J5 C4 H22 SING N N 60 3J5 C23 H23 SING N N 61 3J5 C25 H24 SING N N 62 3J5 C25 H25 SING N N 63 3J5 C25 H26 SING N N 64 3J5 C26 H28 SING N N 65 3J5 C26 H29 SING N N 66 3J5 C26 H30 SING N N 67 # 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 3J5 SMILES ACDLabs 12.01 "O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO" 3J5 InChI InChI 1.03 "InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1" 3J5 InChIKey InChI 1.03 CFSYLGXBPQXCCL-SFHVURJKSA-N 3J5 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4" 3J5 SMILES CACTVS 3.385 "C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4" 3J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C" 3J5 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)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 3J5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one" 3J5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methyl-pyridin-3-yl]phenyl]-8-(hydroxymethyl)-3H-quinazolin-4-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 3J5 "Create component" 2014-08-22 RCSB 3J5 "Modify descriptor" 2014-09-05 RCSB 3J5 "Initial release" 2015-05-13 RCSB #