data_LMV # _chem_comp.id LMV _chem_comp.name "(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 Cl2 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-04 _chem_comp.pdbx_modified_date 2020-02-28 _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 511.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMV _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 6O4U _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 LMV C1 C1 C 0 1 N N N 19.091 7.581 19.868 -0.906 4.859 0.251 C1 LMV 1 LMV C2 C2 C 0 1 N N N 18.836 9.024 19.372 -1.436 3.479 -0.173 C2 LMV 2 LMV C3 C3 C 0 1 N N N 20.013 9.410 20.354 -2.396 3.566 1.025 C3 LMV 3 LMV O4 O1 O 0 1 N N N 18.833 13.925 13.497 6.324 -0.500 -1.536 O4 LMV 4 LMV C7 C4 C 0 1 Y N N 17.209 10.135 16.710 1.295 0.295 -0.497 C7 LMV 5 LMV C8 C5 C 0 1 Y N N 17.081 10.308 15.316 2.205 -0.747 -0.316 C8 LMV 6 LMV C9 C6 C 0 1 Y N N 16.045 9.653 14.620 1.740 -2.039 -0.061 C9 LMV 7 LMV C10 C7 C 0 1 Y N N 15.126 8.821 15.275 0.386 -2.279 0.014 C10 LMV 8 LMV C11 C8 C 0 1 N N N 20.361 14.138 15.560 6.499 -0.101 1.096 C11 LMV 9 LMV C12 C9 C 0 1 N N N 15.595 7.951 19.373 -2.283 0.839 -0.061 C12 LMV 10 LMV C13 C10 C 0 1 N N N 21.222 13.431 16.606 7.989 0.247 1.123 C13 LMV 11 LMV C14 C11 C 0 1 N N N 20.341 12.584 17.490 8.345 1.063 -0.122 C14 LMV 12 LMV C15 C12 C 0 1 N N N 21.854 14.479 17.534 8.298 1.069 2.376 C15 LMV 13 LMV C16 C13 C 0 1 Y N N 16.309 9.297 17.400 -0.069 0.049 -0.423 C16 LMV 14 LMV C19 C14 C 0 1 N N N 17.995 11.110 14.495 3.656 -0.484 -0.395 C19 LMV 15 LMV C20 C15 C 0 1 N N N 17.429 9.691 19.588 -0.400 2.360 -0.049 C20 LMV 16 LMV C21 C16 C 0 1 Y N N 11.980 4.829 20.457 -6.712 -1.311 0.814 C21 LMV 17 LMV C22 C17 C 0 1 Y N N 12.535 4.618 19.169 -5.621 -1.764 1.535 C22 LMV 18 LMV C24 C18 C 0 1 Y N N 13.390 6.879 19.273 -4.148 -0.807 -0.093 C24 LMV 19 LMV N1 N1 N 0 1 N N N 16.429 9.000 18.759 -0.951 1.118 -0.610 N1 LMV 20 LMV C17 C19 C 0 1 Y N N 15.269 8.652 16.665 -0.523 -1.242 -0.165 C17 LMV 21 LMV O1 O2 O 0 1 N N N 14.342 7.818 17.315 -1.852 -1.519 -0.078 O1 LMV 22 LMV C18 C20 C 0 1 N N S 14.211 7.985 18.718 -2.751 -0.527 -0.583 C18 LMV 23 LMV O2 O3 O 0 1 N N N 18.184 10.898 13.304 4.058 0.641 -0.618 O2 LMV 24 LMV N2 N2 N 0 1 N N N 18.620 12.094 15.151 4.534 -1.492 -0.220 N2 LMV 25 LMV S1 S1 S 0 1 N N N 19.642 13.053 14.313 6.161 -1.197 -0.309 S1 LMV 26 LMV O3 O4 O 0 1 N N N 20.653 12.285 13.662 6.759 -2.470 -0.104 O3 LMV 27 LMV C23 C21 C 0 1 Y N N 13.247 5.657 18.571 -4.340 -1.512 1.081 C23 LMV 28 LMV C5 C22 C 0 1 Y N N 12.789 7.015 20.559 -5.238 -0.349 -0.811 C5 LMV 29 LMV C6 C23 C 0 1 Y N N 12.081 6.011 21.175 -6.520 -0.606 -0.361 C6 LMV 30 LMV CL1 CL1 CL 0 0 N N N 12.882 8.487 21.454 -4.996 0.549 -2.277 CL1 LMV 31 LMV CL2 CL2 CL 0 0 N N N 11.148 3.567 21.266 -8.321 -1.634 1.380 CL2 LMV 32 LMV C4 C24 C 0 1 N N N 20.407 7.871 20.406 -2.275 5.095 0.910 C4 LMV 33 LMV H1 H1 H 0 1 N N N 18.374 7.257 20.637 -0.082 4.810 0.963 H1 LMV 34 LMV H2 H2 H 0 1 N N N 19.113 6.843 19.052 -0.703 5.527 -0.586 H2 LMV 35 LMV H3 H3 H 0 1 N N N 19.158 9.139 18.327 -1.940 3.484 -1.140 H3 LMV 36 LMV H4 H4 H 0 1 N N N 20.780 10.063 19.912 -3.396 3.190 0.811 H4 LMV 37 LMV H5 H5 H 0 1 N N N 19.685 9.830 21.316 -1.979 3.164 1.948 H5 LMV 38 LMV H6 H6 H 0 1 N N N 17.995 10.644 17.248 1.652 1.296 -0.691 H6 LMV 39 LMV H7 H7 H 0 1 N N N 15.957 9.796 13.553 2.441 -2.849 0.078 H7 LMV 40 LMV H8 H8 H 0 1 N N N 14.335 8.326 14.731 0.028 -3.278 0.212 H8 LMV 41 LMV H9 H9 H 0 1 N N N 20.988 14.881 15.046 6.227 -0.605 2.023 H9 LMV 42 LMV H10 H10 H 0 1 N N N 19.540 14.650 16.083 5.914 0.813 0.993 H10 LMV 43 LMV H11 H11 H 0 1 N N N 15.499 8.138 20.453 -2.233 0.816 1.028 H11 LMV 44 LMV H12 H12 H 0 1 N N N 16.058 6.967 19.211 -2.980 1.614 -0.379 H12 LMV 45 LMV H13 H13 H 0 1 N N N 22.000 12.821 16.123 8.577 -0.671 1.136 H13 LMV 46 LMV H14 H14 H 0 1 N N N 20.959 12.074 18.244 7.757 1.981 -0.135 H14 LMV 47 LMV H15 H15 H 0 1 N N N 19.603 13.225 17.994 9.406 1.311 -0.102 H15 LMV 48 LMV H16 H16 H 0 1 N N N 19.818 11.835 16.877 8.125 0.478 -1.015 H16 LMV 49 LMV H17 H17 H 0 1 N N N 22.475 13.974 18.289 8.044 0.488 3.263 H17 LMV 50 LMV H18 H18 H 0 1 N N N 22.480 15.163 16.942 9.359 1.317 2.396 H18 LMV 51 LMV H19 H19 H 0 1 N N N 21.060 15.051 18.036 7.710 1.987 2.363 H19 LMV 52 LMV H20 H20 H 0 1 N N N 17.477 10.751 19.298 0.501 2.636 -0.595 H20 LMV 53 LMV H21 H21 H 0 1 N N N 17.145 9.613 20.648 -0.156 2.206 1.002 H21 LMV 54 LMV H22 H22 H 0 1 N N N 12.409 3.673 18.662 -5.770 -2.314 2.452 H22 LMV 55 LMV H23 H23 H 0 1 N N N 13.732 8.948 18.947 -2.734 -0.535 -1.673 H23 LMV 56 LMV H24 H24 H 0 1 N N N 18.466 12.238 16.128 4.212 -2.390 -0.043 H24 LMV 57 LMV H25 H25 H 0 1 N N N 13.682 5.532 17.590 -3.488 -1.865 1.644 H25 LMV 58 LMV H26 H26 H 0 1 N N N 11.634 6.134 22.151 -7.372 -0.257 -0.926 H26 LMV 59 LMV H27 H27 H 0 1 N N N 20.586 7.477 21.417 -2.215 5.602 1.873 H27 LMV 60 LMV H28 H28 H 0 1 N N N 21.243 7.589 19.749 -3.010 5.542 0.240 H28 LMV 61 # # 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 LMV O2 C19 DOUB N N 1 LMV O4 S1 DOUB N N 2 LMV O3 S1 DOUB N N 3 LMV S1 N2 SING N N 4 LMV S1 C11 SING N N 5 LMV C19 N2 SING N N 6 LMV C19 C8 SING N N 7 LMV C9 C10 DOUB Y N 8 LMV C9 C8 SING Y N 9 LMV C10 C17 SING Y N 10 LMV C8 C7 DOUB Y N 11 LMV C11 C13 SING N N 12 LMV C13 C14 SING N N 13 LMV C13 C15 SING N N 14 LMV C17 O1 SING N N 15 LMV C17 C16 DOUB Y N 16 LMV C7 C16 SING Y N 17 LMV O1 C18 SING N N 18 LMV C16 N1 SING N N 19 LMV C23 C22 DOUB Y N 20 LMV C23 C24 SING Y N 21 LMV C18 C24 SING N N 22 LMV C18 C12 SING N N 23 LMV N1 C12 SING N N 24 LMV N1 C20 SING N N 25 LMV C22 C21 SING Y N 26 LMV C24 C5 DOUB Y N 27 LMV C2 C20 SING N N 28 LMV C2 C1 SING N N 29 LMV C2 C3 SING N N 30 LMV C1 C4 SING N N 31 LMV C3 C4 SING N N 32 LMV C21 C6 DOUB Y N 33 LMV C21 CL2 SING N N 34 LMV C5 C6 SING Y N 35 LMV C5 CL1 SING N N 36 LMV C1 H1 SING N N 37 LMV C1 H2 SING N N 38 LMV C2 H3 SING N N 39 LMV C3 H4 SING N N 40 LMV C3 H5 SING N N 41 LMV C7 H6 SING N N 42 LMV C9 H7 SING N N 43 LMV C10 H8 SING N N 44 LMV C11 H9 SING N N 45 LMV C11 H10 SING N N 46 LMV C12 H11 SING N N 47 LMV C12 H12 SING N N 48 LMV C13 H13 SING N N 49 LMV C14 H14 SING N N 50 LMV C14 H15 SING N N 51 LMV C14 H16 SING N N 52 LMV C15 H17 SING N N 53 LMV C15 H18 SING N N 54 LMV C15 H19 SING N N 55 LMV C20 H20 SING N N 56 LMV C20 H21 SING N N 57 LMV C22 H22 SING N N 58 LMV C18 H23 SING N N 59 LMV N2 H24 SING N N 60 LMV C23 H25 SING N N 61 LMV C6 H26 SING N N 62 LMV C4 H27 SING N N 63 LMV C4 H28 SING N N 64 # # 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 LMV InChI InChI 1.03 "InChI=1S/C24H28Cl2N2O4S/c1-15(2)14-33(30,31)27-24(29)17-6-9-22-21(10-17)28(12-16-4-3-5-16)13-23(32-22)19-8-7-18(25)11-20(19)26/h6-11,15-16,23H,3-5,12-14H2,1-2H3,(H,27,29)/t23-/m1/s1" LMV InChIKey InChI 1.03 UHSJMFUMFQAOOO-HSZRJFAPSA-N LMV SMILES_CANONICAL CACTVS 3.385 "CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl" LMV SMILES CACTVS 3.385 "CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl" LMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H](O2)c3ccc(cc3Cl)Cl)CC4CCC4" LMV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CS(=O)(=O)NC(=O)c1ccc2c(c1)N(CC(O2)c3ccc(cc3Cl)Cl)CC4CCC4" # _pdbx_chem_comp_identifier.comp_id LMV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-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 LMV "Create component" 2019-03-04 RCSB LMV "Initial release" 2020-03-04 RCSB ##