data_1L6 # _chem_comp.id 1L6 _chem_comp.name "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-14 _chem_comp.pdbx_modified_date 2013-04-26 _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 420.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1L6 _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 4JIB _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 1L6 N3 N3 N 0 1 Y N N 7.305 -3.746 -4.926 4.154 -0.789 -0.143 N3 PFE 1 1L6 C7 C7 C 0 1 N N N 7.626 -3.866 -2.239 1.709 -3.119 -1.169 C7 PFE 2 1L6 C6 C6 C 0 1 N N N 10.000 -4.289 -2.830 1.842 -3.016 1.324 C6 PFE 3 1L6 C9 C9 C 0 1 N N N 6.907 -6.612 -2.891 3.520 -5.062 0.067 C9 PFE 4 1L6 C13 C13 C 0 1 Y N N 12.624 -9.577 -7.786 -3.430 -0.933 0.498 C13 PFE 5 1L6 C20 C20 C 0 1 Y N N 14.096 -11.769 -5.347 -6.415 -1.312 -0.102 C20 PFE 6 1L6 C21 C21 C 0 1 Y N N 14.659 -13.010 -5.629 -7.696 -1.028 0.201 C21 PFE 7 1L6 C8 C8 C 0 1 N N N 8.340 -6.198 -2.679 3.876 -3.576 -0.013 C8 PFE 8 1L6 C18 C18 C 0 1 Y N N 11.901 -8.364 -7.845 -2.073 -0.783 0.320 C18 PFE 9 1L6 C16 C16 C 0 1 Y N N 11.306 -8.623 -5.511 -2.473 1.224 -0.974 C16 PFE 10 1L6 C26 C26 C 0 1 N N N 8.459 -4.995 -8.265 2.225 2.325 -0.196 C26 PFE 11 1L6 O31 O31 O 0 1 N N N 7.567 -4.831 -9.082 2.828 3.233 0.347 O31 PFE 12 1L6 C1 C1 C 0 1 Y N N 8.212 -4.653 -6.829 2.763 0.965 -0.152 C1 PFE 13 1L6 N4 N4 N 0 1 Y N N 7.283 -3.805 -6.343 4.083 0.609 -0.200 N4 PFE 14 1L6 C10 C10 C 0 1 N N N 6.304 -2.945 -7.011 5.221 1.526 -0.293 C10 PFE 15 1L6 C11 C11 C 0 1 N N N 5.004 -3.675 -7.247 5.686 1.907 1.114 C11 PFE 16 1L6 O25 O25 O 0 1 N N N 4.200 -2.828 -8.058 6.797 2.802 1.023 O25 PFE 17 1L6 N27 N27 N 0 1 N N N 9.587 -5.511 -8.680 1.069 2.577 -0.830 N27 PFE 18 1L6 C28 C28 C 0 1 N N N 10.733 -5.718 -7.840 0.352 1.530 -1.548 C28 PFE 19 1L6 C29 C29 C 0 1 N N N 10.495 -6.622 -6.657 -0.133 0.464 -0.612 C29 PFE 20 1L6 N30 N30 N 0 1 N N N 9.875 -6.131 -5.654 0.672 -0.317 0.033 N30 PFE 21 1L6 C12 C12 C 0 1 Y N N 8.872 -5.160 -5.705 2.025 -0.212 -0.054 C12 PFE 22 1L6 C2 C2 C 0 1 Y N N 8.309 -4.597 -4.555 2.945 -1.279 -0.058 C2 PFE 23 1L6 C5 C5 C 0 1 N N N 8.570 -4.741 -3.069 2.595 -2.742 0.021 C5 PFE 24 1L6 C17 C17 C 0 1 Y N N 11.236 -7.916 -6.689 -1.582 0.299 -0.419 C17 PFE 25 1L6 C15 C15 C 0 1 Y N N 12.023 -9.800 -5.489 -3.828 1.069 -0.785 C15 PFE 26 1L6 C14 C14 C 0 1 Y N N 12.700 -10.328 -6.595 -4.312 -0.011 -0.055 C14 PFE 27 1L6 N19 N19 N 0 1 Y N N 13.391 -11.490 -6.456 -5.690 -0.170 0.124 N19 PFE 28 1L6 C23 C23 C 0 1 Y N N 13.456 -12.415 -7.413 -6.564 0.777 0.554 C23 PFE 29 1L6 C24 C24 C 0 1 N N N 12.770 -12.369 -8.753 -6.213 2.196 0.922 C24 PFE 30 1L6 N22 N22 N 0 1 Y N N 14.253 -13.383 -6.881 -7.758 0.252 0.596 N22 PFE 31 1L6 H1 H1 H 0 1 N N N 7.847 -3.999 -1.170 2.246 -2.924 -2.097 H1 PFE 32 1L6 H2 H2 H 0 1 N N N 7.768 -2.810 -2.514 1.455 -4.178 -1.112 H2 PFE 33 1L6 H3 H3 H 0 1 N N N 6.585 -4.160 -2.437 0.796 -2.525 -1.145 H3 PFE 34 1L6 H4 H4 H 0 1 N N N 10.238 -4.375 -1.760 0.928 -2.422 1.348 H4 PFE 35 1L6 H5 H5 H 0 1 N N N 10.687 -4.923 -3.411 1.588 -4.075 1.381 H5 PFE 36 1L6 H6 H6 H 0 1 N N N 10.111 -3.241 -3.147 2.472 -2.748 2.171 H6 PFE 37 1L6 H7 H7 H 0 1 N N N 6.782 -7.665 -2.599 2.984 -5.258 0.996 H7 PFE 38 1L6 H8 H8 H 0 1 N N N 6.248 -5.981 -2.276 2.890 -5.331 -0.780 H8 PFE 39 1L6 H9 H9 H 0 1 N N N 6.644 -6.492 -3.952 4.434 -5.657 0.043 H9 PFE 40 1L6 H10 H10 H 0 1 N N N 13.128 -9.936 -8.671 -3.810 -1.770 1.065 H10 PFE 41 1L6 H11 H11 H 0 1 N N N 14.201 -11.174 -4.452 -6.031 -2.260 -0.451 H11 PFE 42 1L6 H12 H12 H 0 1 N N N 15.303 -13.579 -4.975 -8.528 -1.712 0.137 H12 PFE 43 1L6 H13 H13 H 0 1 N N N 8.991 -6.838 -3.293 4.507 -3.308 0.835 H13 PFE 44 1L6 H14 H14 H 0 1 N N N 8.595 -6.327 -1.617 4.413 -3.381 -0.941 H14 PFE 45 1L6 H15 H15 H 0 1 N N N 11.860 -7.792 -8.760 -1.389 -1.499 0.750 H15 PFE 46 1L6 H16 H16 H 0 1 N N N 10.809 -8.263 -4.622 -2.099 2.064 -1.541 H16 PFE 47 1L6 H17 H17 H 0 1 N N N 6.714 -2.620 -7.979 6.037 1.039 -0.826 H17 PFE 48 1L6 H18 H18 H 0 1 N N N 6.111 -2.064 -6.381 4.920 2.425 -0.832 H18 PFE 49 1L6 H19 H19 H 0 1 N N N 4.501 -3.872 -6.289 4.870 2.394 1.647 H19 PFE 50 1L6 H20 H20 H 0 1 N N N 5.193 -4.627 -7.764 5.987 1.008 1.652 H20 PFE 51 1L6 H21 H21 H 0 1 N N N 3.368 -3.252 -8.231 7.144 3.086 1.879 H21 PFE 52 1L6 H22 H22 H 0 1 N N N 9.655 -5.778 -9.641 0.703 3.475 -0.812 H22 PFE 53 1L6 H23 H23 H 0 1 N N N 11.532 -6.161 -8.454 -0.503 1.970 -2.061 H23 PFE 54 1L6 H24 H24 H 0 1 N N N 11.061 -4.739 -7.462 1.018 1.081 -2.285 H24 PFE 55 1L6 H27 H27 H 0 1 N N N 12.065 -10.350 -4.560 -4.517 1.788 -1.205 H27 PFE 56 1L6 H28 H28 H 0 1 N N N 13.000 -13.286 -9.315 -5.966 2.246 1.982 H28 PFE 57 1L6 H29 H29 H 0 1 N N N 11.683 -12.292 -8.606 -5.356 2.522 0.333 H29 PFE 58 1L6 H30 H30 H 0 1 N N N 13.126 -11.495 -9.317 -7.064 2.846 0.717 H30 PFE 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 1L6 O31 C26 DOUB N N 1 1L6 C24 C23 SING N N 2 1L6 N27 C26 SING N N 3 1L6 N27 C28 SING N N 4 1L6 C26 C1 SING N N 5 1L6 O25 C11 SING N N 6 1L6 C18 C13 DOUB Y N 7 1L6 C18 C17 SING Y N 8 1L6 C28 C29 SING N N 9 1L6 C13 C14 SING Y N 10 1L6 C23 N22 DOUB Y N 11 1L6 C23 N19 SING Y N 12 1L6 C11 C10 SING N N 13 1L6 C10 N4 SING N N 14 1L6 N22 C21 SING Y N 15 1L6 C1 N4 SING Y N 16 1L6 C1 C12 DOUB Y N 17 1L6 C17 C29 SING N N 18 1L6 C17 C16 DOUB Y N 19 1L6 C29 N30 DOUB N N 20 1L6 C14 N19 SING N N 21 1L6 C14 C15 DOUB Y N 22 1L6 N19 C20 SING Y N 23 1L6 N4 N3 SING Y N 24 1L6 C12 N30 SING N N 25 1L6 C12 C2 SING Y N 26 1L6 C21 C20 DOUB Y N 27 1L6 C16 C15 SING Y N 28 1L6 N3 C2 DOUB Y N 29 1L6 C2 C5 SING N N 30 1L6 C5 C6 SING N N 31 1L6 C5 C8 SING N N 32 1L6 C5 C7 SING N N 33 1L6 C9 C8 SING N N 34 1L6 C7 H1 SING N N 35 1L6 C7 H2 SING N N 36 1L6 C7 H3 SING N N 37 1L6 C6 H4 SING N N 38 1L6 C6 H5 SING N N 39 1L6 C6 H6 SING N N 40 1L6 C9 H7 SING N N 41 1L6 C9 H8 SING N N 42 1L6 C9 H9 SING N N 43 1L6 C13 H10 SING N N 44 1L6 C20 H11 SING N N 45 1L6 C21 H12 SING N N 46 1L6 C8 H13 SING N N 47 1L6 C8 H14 SING N N 48 1L6 C18 H15 SING N N 49 1L6 C16 H16 SING N N 50 1L6 C10 H17 SING N N 51 1L6 C10 H18 SING N N 52 1L6 C11 H19 SING N N 53 1L6 C11 H20 SING N N 54 1L6 O25 H21 SING N N 55 1L6 N27 H22 SING N N 56 1L6 C28 H23 SING N N 57 1L6 C28 H24 SING N N 58 1L6 C15 H27 SING N N 59 1L6 C24 H28 SING N N 60 1L6 C24 H29 SING N N 61 1L6 C24 H30 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 1L6 SMILES ACDLabs 12.01 "O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4" 1L6 InChI InChI 1.03 "InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)" 1L6 InChIKey InChI 1.03 FSYSOQAXVZSDSJ-UHFFFAOYSA-N 1L6 SMILES_CANONICAL CACTVS 3.370 "CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C" 1L6 SMILES CACTVS 3.370 "CCC(C)(C)c1nn(CCO)c2C(=O)NCC(=Nc12)c3ccc(cc3)n4ccnc4C" 1L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C" 1L6 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)c1c2c(n(n1)CCO)C(=O)NCC(=N2)c3ccc(cc3)n4ccnc4C" # 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 1L6 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one" 1L6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-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 1L6 "Create component" 2013-03-14 RCSB 1L6 "Initial release" 2013-05-01 RCSB #