data_3L0 # _chem_comp.id 3L0 _chem_comp.name "(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 405.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3L0 _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 4RA5 _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 3L0 C1 C1 C 0 1 N N N -29.539 5.593 -25.871 4.448 3.588 -1.074 C1 3L0 1 3L0 N2 N2 N 0 1 N N N -29.536 4.318 -26.615 3.006 3.357 -0.915 N2 3L0 2 3L0 C3 C3 C 0 1 N N N -28.888 3.218 -25.872 2.658 3.136 0.501 C3 3L0 3 3L0 C4 C4 C 0 1 N N N -28.095 2.838 -27.138 1.710 2.022 0.037 C4 3L0 4 3L0 C5 C5 C 0 1 N N N -28.740 1.745 -28.004 0.301 2.504 -0.312 C5 3L0 5 3L0 C6 C6 C 0 1 N N N -28.438 4.265 -27.607 2.667 1.943 -1.161 C6 3L0 6 3L0 N7 N7 N 0 1 N N N -26.689 2.517 -26.855 1.719 0.829 0.894 N7 3L0 7 3L0 C8 C8 C 0 1 N N N -26.371 1.511 -25.834 1.513 1.191 2.303 C8 3L0 8 3L0 C9 C9 C 0 1 Y N N -25.653 3.061 -27.618 0.764 -0.098 0.471 C9 3L0 9 3L0 C10 C10 C 0 1 Y N N -25.267 2.259 -28.674 -0.581 0.237 0.474 C10 3L0 10 3L0 C11 C11 C 0 1 Y N N -24.261 2.651 -29.551 -1.528 -0.683 0.048 C11 3L0 11 3L0 N12 N12 N 0 1 N N N -23.819 1.839 -30.614 -2.886 -0.352 0.077 N12 3L0 12 3L0 C13 C13 C 0 1 N N R -24.002 0.365 -30.559 -3.332 0.932 0.618 C13 3L0 13 3L0 C15 C15 C 0 1 N N N -23.186 -0.246 -29.405 -3.672 0.771 2.101 C15 3L0 14 3L0 C16 C16 C 0 1 N N N -23.612 -0.304 -31.849 -4.558 1.387 -0.135 C16 3L0 15 3L0 O17 O17 O 0 1 N N N -23.865 -1.481 -31.996 -4.828 2.568 -0.205 O17 3L0 16 3L0 N18 N18 N 0 1 N N N -22.995 0.405 -32.818 -5.351 0.474 -0.731 N18 3L0 17 3L0 N19 N19 N 0 1 N N N -22.700 1.769 -32.676 -4.989 -0.877 -0.762 N19 3L0 18 3L0 C20 C20 C 0 1 N N N -23.104 2.441 -31.653 -3.806 -1.258 -0.417 C20 3L0 19 3L0 C21 C21 C 0 1 N N N -22.759 3.906 -31.550 -3.421 -2.712 -0.505 C21 3L0 20 3L0 O22 O22 O 0 1 N N N -22.627 4.272 -30.180 -2.046 -2.852 -0.833 O22 3L0 21 3L0 C23 C23 C 0 1 Y N N -23.613 3.877 -29.338 -1.137 -1.947 -0.394 C23 3L0 22 3L0 C24 C24 C 0 1 Y N N -23.986 4.690 -28.277 0.206 -2.287 -0.394 C24 3L0 23 3L0 C25 C25 C 0 1 Y N N -25.006 4.303 -27.403 1.161 -1.369 0.037 C25 3L0 24 3L0 C26 C26 C 0 1 Y N N -25.331 5.239 -26.294 2.597 -1.735 0.031 C26 3L0 25 3L0 C27 C27 C 0 1 Y N N -25.630 6.583 -26.556 3.501 -1.009 -0.744 C27 3L0 26 3L0 C28 C28 C 0 1 Y N N -25.915 7.445 -25.507 4.837 -1.354 -0.746 C28 3L0 27 3L0 C29 C29 C 0 1 Y N N -25.893 6.986 -24.193 5.280 -2.419 0.018 C29 3L0 28 3L0 C30 C30 C 0 1 Y N N -25.586 5.661 -23.927 4.388 -3.143 0.789 C30 3L0 29 3L0 C31 C31 C 0 1 Y N N -25.303 4.788 -24.967 3.051 -2.803 0.803 C31 3L0 30 3L0 H1 H1 H 0 1 N N N -30.367 5.593 -25.146 4.997 2.720 -0.710 H1 3L0 31 3L0 H2 H2 H 0 1 N N N -28.584 5.708 -25.337 4.677 3.748 -2.127 H2 3L0 32 3L0 H3 H3 H 0 1 N N N -29.668 6.428 -26.575 4.740 4.468 -0.501 H3 3L0 33 3L0 H5 H5 H 0 1 N N N -29.583 2.439 -25.525 3.493 2.774 1.102 H5 3L0 34 3L0 H6 H6 H 0 1 N N N -28.261 3.551 -25.031 2.145 3.982 0.959 H6 3L0 35 3L0 H7 H7 H 0 1 N N N -28.457 0.755 -27.617 -0.247 2.721 0.604 H7 3L0 36 3L0 H8 H8 H 0 1 N N N -29.834 1.851 -27.973 0.366 3.407 -0.919 H8 3L0 37 3L0 H9 H9 H 0 1 N N N -28.391 1.846 -29.042 -0.221 1.727 -0.872 H9 3L0 38 3L0 H10 H10 H 0 1 N N N -27.639 5.000 -27.434 2.160 1.776 -2.111 H10 3L0 39 3L0 H11 H11 H 0 1 N N N -28.773 4.327 -28.653 3.504 1.262 -1.003 H11 3L0 40 3L0 H12 H12 H 0 1 N N N -27.296 1.192 -25.332 0.552 1.693 2.412 H12 3L0 41 3L0 H13 H13 H 0 1 N N N -25.895 0.642 -26.312 1.525 0.290 2.915 H13 3L0 42 3L0 H14 H14 H 0 1 N N N -25.683 1.945 -25.094 2.311 1.860 2.626 H14 3L0 43 3L0 H15 H15 H 0 1 N N N -25.756 1.308 -28.822 -0.892 1.215 0.808 H15 3L0 44 3L0 H16 H16 H 0 1 N N N -25.064 0.153 -30.369 -2.538 1.671 0.504 H16 3L0 45 3L0 H17 H17 H 0 1 N N N -23.467 0.240 -28.459 -2.788 0.437 2.643 H17 3L0 46 3L0 H18 H18 H 0 1 N N N -23.394 -1.324 -29.340 -4.005 1.729 2.503 H18 3L0 47 3L0 H19 H19 H 0 1 N N N -22.113 -0.090 -29.592 -4.468 0.034 2.213 H19 3L0 48 3L0 H20 H20 H 0 1 N N N -22.739 -0.058 -33.667 -6.182 0.757 -1.143 H20 3L0 49 3L0 H21 H21 H 0 1 N N N -21.810 4.096 -32.072 -3.611 -3.192 0.455 H21 3L0 50 3L0 H22 H22 H 0 1 N N N -23.558 4.503 -32.013 -4.023 -3.197 -1.273 H22 3L0 51 3L0 H23 H23 H 0 1 N N N -23.482 5.633 -28.125 0.514 -3.266 -0.728 H23 3L0 52 3L0 H24 H24 H 0 1 N N N -25.639 6.947 -27.573 3.156 -0.178 -1.341 H24 3L0 53 3L0 H25 H25 H 0 1 N N N -26.155 8.478 -25.711 5.538 -0.793 -1.346 H25 3L0 54 3L0 H26 H26 H 0 1 N N N -26.115 7.662 -23.381 6.327 -2.686 0.013 H26 3L0 55 3L0 H27 H27 H 0 1 N N N -25.567 5.307 -22.907 4.740 -3.973 1.383 H27 3L0 56 3L0 H28 H28 H 0 1 N N N -25.060 3.757 -24.754 2.356 -3.366 1.409 H28 3L0 57 # # 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 3L0 N18 N19 SING N N 1 3L0 N18 C16 SING N N 2 3L0 N19 C20 DOUB N N 3 3L0 O17 C16 DOUB N N 4 3L0 C16 C13 SING N N 5 3L0 C20 C21 SING N N 6 3L0 C20 N12 SING N N 7 3L0 C21 O22 SING N N 8 3L0 N12 C13 SING N N 9 3L0 N12 C11 SING N N 10 3L0 C13 C15 SING N N 11 3L0 O22 C23 SING N N 12 3L0 C11 C23 DOUB Y N 13 3L0 C11 C10 SING Y N 14 3L0 C23 C24 SING Y N 15 3L0 C10 C9 DOUB Y N 16 3L0 C24 C25 DOUB Y N 17 3L0 C5 C4 SING N N 18 3L0 C9 C25 SING Y N 19 3L0 C9 N7 SING N N 20 3L0 C6 C4 SING N N 21 3L0 C6 N2 SING N N 22 3L0 C25 C26 SING N N 23 3L0 C4 N7 SING N N 24 3L0 C4 C3 SING N N 25 3L0 N7 C8 SING N N 26 3L0 N2 C3 SING N N 27 3L0 N2 C1 SING N N 28 3L0 C27 C26 DOUB Y N 29 3L0 C27 C28 SING Y N 30 3L0 C26 C31 SING Y N 31 3L0 C28 C29 DOUB Y N 32 3L0 C31 C30 DOUB Y N 33 3L0 C29 C30 SING Y N 34 3L0 C1 H1 SING N N 35 3L0 C1 H2 SING N N 36 3L0 C1 H3 SING N N 37 3L0 C3 H5 SING N N 38 3L0 C3 H6 SING N N 39 3L0 C5 H7 SING N N 40 3L0 C5 H8 SING N N 41 3L0 C5 H9 SING N N 42 3L0 C6 H10 SING N N 43 3L0 C6 H11 SING N N 44 3L0 C8 H12 SING N N 45 3L0 C8 H13 SING N N 46 3L0 C8 H14 SING N N 47 3L0 C10 H15 SING N N 48 3L0 C13 H16 SING N N 49 3L0 C15 H17 SING N N 50 3L0 C15 H18 SING N N 51 3L0 C15 H19 SING N N 52 3L0 N18 H20 SING N N 53 3L0 C21 H21 SING N N 54 3L0 C21 H22 SING N N 55 3L0 C24 H23 SING N N 56 3L0 C27 H24 SING N N 57 3L0 C28 H25 SING N N 58 3L0 C29 H26 SING N N 59 3L0 C30 H27 SING N N 60 3L0 C31 H28 SING N N 61 # # 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 3L0 SMILES ACDLabs 12.01 "O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C" 3L0 InChI InChI 1.03 "InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1" 3L0 InChIKey InChI 1.03 RGCJJZQGWXZHJQ-OAHLLOKOSA-N 3L0 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5" 3L0 SMILES CACTVS 3.385 "C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5" 3L0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C" 3L0 SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(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 3L0 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one" 3L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-9-[(1,3-dimethylazetidin-3-yl)-methyl-amino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-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 3L0 "Create component" 2014-09-10 RCSB 3L0 "Initial release" 2014-10-08 RCSB 3L0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3L0 _pdbx_chem_comp_synonyms.name "(6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##