data_L4Y # _chem_comp.id L4Y _chem_comp.name "(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _chem_comp.pdbx_modified_date 2019-04-26 _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 354.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4Y _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 6NW2 _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 L4Y C4 C1 C 0 1 N N N 18.463 2.412 -51.559 5.959 -0.538 -0.168 C4 L4Y 1 L4Y C14 C2 C 0 1 N N S 22.687 6.388 -56.252 -1.487 -0.815 -0.222 C14 L4Y 2 L4Y C5 C3 C 0 1 Y N N 19.237 3.413 -52.376 4.516 -0.980 -0.182 C5 L4Y 3 L4Y C6 C4 C 0 1 Y N N 20.256 3.087 -53.282 3.439 -0.084 -0.173 C6 L4Y 4 L4Y C11 C5 C 0 1 N N N 21.708 4.638 -54.792 0.912 -0.390 -0.197 C11 L4Y 5 L4Y C7 C6 C 0 1 Y N N 20.674 4.302 -53.800 2.307 -0.859 -0.194 C7 L4Y 6 L4Y C3 C7 C 0 1 N N N 18.750 0.989 -52.053 6.010 0.943 -0.564 C3 L4Y 7 L4Y C1 C8 C 0 1 N N N 20.416 -0.693 -52.673 5.280 3.240 0.092 C1 L4Y 8 L4Y C2 C9 C 0 1 N N R 20.237 0.796 -52.354 5.022 1.744 0.286 C2 L4Y 9 L4Y N8 N1 N 0 1 Y N N 19.911 5.255 -53.194 2.741 -2.158 -0.213 N8 L4Y 10 L4Y N10 N2 N 0 1 Y N N 19.088 4.708 -52.386 4.029 -2.186 -0.205 N10 L4Y 11 L4Y O12 O1 O 0 1 N N N 22.531 3.826 -55.164 0.671 0.802 -0.178 O12 L4Y 12 L4Y N13 N3 N 0 1 N N N 21.708 5.907 -55.276 -0.098 -1.282 -0.219 N13 L4Y 13 L4Y C15 C10 C 0 1 N N N 22.279 6.010 -57.682 -2.376 -1.875 -0.870 C15 L4Y 14 L4Y O16 O2 O 0 1 N N N 22.905 6.829 -58.672 -3.747 -1.628 -0.565 O16 L4Y 15 L4Y C17 C11 C 0 1 Y N N 24.231 7.113 -58.512 -4.182 -0.343 -0.652 C17 L4Y 16 L4Y C18 C12 C 0 1 Y N N 25.164 6.524 -59.349 -4.962 0.063 -1.721 C18 L4Y 17 L4Y C19 C13 C 0 1 Y N N 26.513 6.792 -59.191 -5.395 1.374 -1.800 C19 L4Y 18 L4Y C20 C14 C 0 1 Y N N 26.925 7.656 -58.196 -5.052 2.282 -0.815 C20 L4Y 19 L4Y C21 C15 C 0 1 Y N N 26.003 8.256 -57.356 -4.274 1.883 0.257 C21 L4Y 20 L4Y C22 C16 C 0 1 Y N N 24.660 7.986 -57.498 -3.839 0.571 0.342 C22 L4Y 21 L4Y N23 N4 N 0 1 N N N 23.721 8.600 -56.658 -3.060 0.146 1.427 N23 L4Y 22 L4Y C24 C17 C 0 1 N N N 22.750 7.878 -56.059 -1.932 -0.563 1.196 C24 L4Y 23 L4Y O25 O3 O 0 1 N N N 21.925 8.407 -55.345 -1.282 -0.993 2.124 O25 L4Y 24 L4Y C26 C18 C 0 1 N N N 23.783 10.050 -56.467 -3.464 0.467 2.798 C26 L4Y 25 L4Y C27 C19 C 0 1 N N N 20.701 1.674 -53.541 3.584 1.412 -0.140 C27 L4Y 26 L4Y H1 H1 H 0 1 N N N 18.761 2.497 -50.503 6.373 -0.665 0.832 H1 L4Y 27 L4Y H2 H2 H 0 1 N N N 17.387 2.620 -51.654 6.532 -1.130 -0.882 H2 L4Y 28 L4Y H3 H3 H 0 1 N N N 23.674 5.952 -56.037 -1.556 0.111 -0.793 H3 L4Y 29 L4Y H4 H4 H 0 1 N N N 18.172 0.804 -52.970 7.018 1.326 -0.405 H4 L4Y 30 L4Y H5 H5 H 0 1 N N N 18.445 0.272 -51.277 5.746 1.046 -1.617 H5 L4Y 31 L4Y H6 H6 H 0 1 N N N 20.080 -1.295 -51.816 5.147 3.498 -0.959 H6 L4Y 32 L4Y H7 H7 H 0 1 N N N 19.819 -0.952 -53.560 4.576 3.811 0.698 H7 L4Y 33 L4Y H8 H8 H 0 1 N N N 21.478 -0.900 -52.873 6.299 3.476 0.399 H8 L4Y 34 L4Y H9 H9 H 0 1 N N N 20.827 1.052 -51.462 5.156 1.487 1.337 H9 L4Y 35 L4Y H10 H10 H 0 1 N N N 19.985 6.239 -53.358 2.166 -2.939 -0.230 H10 L4Y 36 L4Y H11 H11 H 0 1 N N N 21.007 6.542 -54.951 0.094 -2.233 -0.234 H11 L4Y 37 L4Y H12 H12 H 0 1 N N N 21.188 6.117 -57.776 -2.237 -1.850 -1.951 H12 L4Y 38 L4Y H13 H13 H 0 1 N N N 22.562 4.962 -57.863 -2.098 -2.859 -0.493 H13 L4Y 39 L4Y H14 H14 H 0 1 N N N 24.838 5.852 -60.129 -5.232 -0.643 -2.493 H14 L4Y 40 L4Y H15 H15 H 0 1 N N N 27.239 6.328 -59.842 -6.004 1.690 -2.634 H15 L4Y 41 L4Y H16 H16 H 0 1 N N N 27.977 7.866 -58.072 -5.391 3.305 -0.883 H16 L4Y 42 L4Y H17 H17 H 0 1 N N N 26.337 8.937 -56.588 -4.006 2.594 1.025 H17 L4Y 43 L4Y H18 H18 H 0 1 N N N 22.981 10.365 -55.784 -4.103 -0.328 3.184 H18 L4Y 44 L4Y H19 H19 H 0 1 N N N 24.758 10.322 -56.037 -2.578 0.556 3.427 H19 L4Y 45 L4Y H20 H20 H 0 1 N N N 23.657 10.553 -57.437 -4.011 1.409 2.805 H20 L4Y 46 L4Y H21 H21 H 0 1 N N N 20.250 1.307 -54.475 3.391 1.822 -1.132 H21 L4Y 47 L4Y H22 H22 H 0 1 N N N 21.797 1.638 -53.625 2.880 1.834 0.577 H22 L4Y 48 # # 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 L4Y C18 C19 DOUB Y N 1 L4Y C18 C17 SING Y N 2 L4Y C19 C20 SING Y N 3 L4Y O16 C17 SING N N 4 L4Y O16 C15 SING N N 5 L4Y C17 C22 DOUB Y N 6 L4Y C20 C21 DOUB Y N 7 L4Y C15 C14 SING N N 8 L4Y C22 C21 SING Y N 9 L4Y C22 N23 SING N N 10 L4Y N23 C26 SING N N 11 L4Y N23 C24 SING N N 12 L4Y C14 C24 SING N N 13 L4Y C14 N13 SING N N 14 L4Y C24 O25 DOUB N N 15 L4Y N13 C11 SING N N 16 L4Y O12 C11 DOUB N N 17 L4Y C11 C7 SING N N 18 L4Y C7 C6 DOUB Y N 19 L4Y C7 N8 SING Y N 20 L4Y C27 C6 SING N N 21 L4Y C27 C2 SING N N 22 L4Y C6 C5 SING Y N 23 L4Y N8 N10 SING Y N 24 L4Y C1 C2 SING N N 25 L4Y N10 C5 DOUB Y N 26 L4Y C5 C4 SING N N 27 L4Y C2 C3 SING N N 28 L4Y C3 C4 SING N N 29 L4Y C4 H1 SING N N 30 L4Y C4 H2 SING N N 31 L4Y C14 H3 SING N N 32 L4Y C3 H4 SING N N 33 L4Y C3 H5 SING N N 34 L4Y C1 H6 SING N N 35 L4Y C1 H7 SING N N 36 L4Y C1 H8 SING N N 37 L4Y C2 H9 SING N N 38 L4Y N8 H10 SING N N 39 L4Y N13 H11 SING N N 40 L4Y C15 H12 SING N N 41 L4Y C15 H13 SING N N 42 L4Y C18 H14 SING N N 43 L4Y C19 H15 SING N N 44 L4Y C20 H16 SING N N 45 L4Y C21 H17 SING N N 46 L4Y C26 H18 SING N N 47 L4Y C26 H19 SING N N 48 L4Y C26 H20 SING N N 49 L4Y C27 H21 SING N N 50 L4Y C27 H22 SING N N 51 # # 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 L4Y SMILES ACDLabs 12.01 "C4c3c(c(C(=O)NC1C(N(c2c(OC1)cccc2)C)=O)nn3)CC(C4)C" L4Y InChI InChI 1.03 "InChI=1S/C19H22N4O3/c1-11-7-8-13-12(9-11)17(22-21-13)18(24)20-14-10-26-16-6-4-3-5-15(16)23(2)19(14)25/h3-6,11,14H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14+/m1/s1" L4Y InChIKey InChI 1.03 LOTYATKNTZKNHI-RISCZKNCSA-N L4Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1" L4Y SMILES CACTVS 3.385 "C[CH]1CCc2n[nH]c(C(=O)N[CH]3COc4ccccc4N(C)C3=O)c2C1" L4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCc2c(c([nH]n2)C(=O)N[C@H]3COc4ccccc4N(C3=O)C)C1" L4Y SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCc2c(c([nH]n2)C(=O)NC3COc4ccccc4N(C3=O)C)C1" # # 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 L4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide" L4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-5-methyl-~{N}-[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L4Y "Create component" 2019-02-06 RCSB L4Y "Initial release" 2019-05-01 RCSB ##