data_LGH # _chem_comp.id LGH _chem_comp.name "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-27 _chem_comp.pdbx_modified_date 2011-09-09 _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 456.879 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGH _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 3RO5 _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 LGH C1 C1 C 0 1 Y N N 0.501 -29.290 14.135 1.841 2.485 -1.720 C1 LGH 1 LGH C2 C2 C 0 1 Y N N -0.386 -30.083 13.407 2.374 3.664 -1.230 C2 LGH 2 LGH C3 C3 C 0 1 Y N N 1.609 -28.728 13.502 2.283 1.270 -1.238 C3 LGH 3 LGH C4 C4 C 0 1 Y N N 0.894 -35.023 12.599 -2.796 0.876 -0.461 C4 LGH 4 LGH C5 C5 C 0 1 Y N N 0.117 -35.969 13.265 -3.940 1.642 -0.341 C5 LGH 5 LGH C6 C6 C 0 1 Y N N -0.170 -30.311 12.048 3.356 3.635 -0.259 C6 LGH 6 LGH C7 C7 C 0 1 Y N N 1.635 -35.880 15.145 -5.123 -0.250 0.534 C7 LGH 7 LGH C8 C8 C 0 1 Y N N 1.828 -28.956 12.143 3.273 1.228 -0.258 C8 LGH 8 LGH C9 C9 C 0 1 Y N N 3.857 -28.979 10.596 3.296 -1.423 -0.135 C9 LGH 9 LGH C10 C10 C 0 1 Y N N 2.040 -34.503 13.197 -2.814 -0.460 -0.083 C10 LGH 10 LGH C11 C11 C 0 1 Y N N 0.491 -36.394 14.537 -5.101 1.081 0.156 C11 LGH 11 LGH C12 C12 C 0 1 Y N N 0.937 -29.747 11.416 3.813 2.422 0.231 C12 LGH 12 LGH C13 C13 C 0 1 Y N N 2.409 -34.935 14.475 -3.983 -1.022 0.416 C13 LGH 13 LGH C14 C14 C 0 1 Y N N 2.980 -28.368 11.511 3.750 -0.074 0.263 C14 LGH 14 LGH C15 C15 C 0 1 Y N N 4.767 -27.992 10.311 4.060 -2.247 0.652 C15 LGH 15 LGH C16 C16 C 0 1 N N N 3.861 -30.335 10.024 2.271 -1.791 -1.126 C16 LGH 16 LGH C17 C17 C 0 1 N N N 2.861 -32.192 13.029 -0.595 -0.740 0.678 C17 LGH 17 LGH C18 C18 C 0 1 N N N 2.763 -33.664 11.007 -1.209 -1.296 -1.601 C18 LGH 18 LGH C19 C19 C 0 1 N N N 3.895 -31.317 12.319 0.584 -1.719 0.653 C19 LGH 19 LGH C20 C20 C 0 1 N N N 3.888 -32.842 10.388 -0.054 -2.298 -1.720 C20 LGH 20 LGH C21 C21 C 0 1 N N N 5.950 -27.916 9.442 4.028 -3.753 0.677 C21 LGH 21 LGH C22 C22 C 0 1 N N N 0.050 -30.576 9.356 5.280 3.651 1.641 C22 LGH 22 LGH N23 N23 N 0 1 Y N N 3.329 -27.105 11.777 4.666 -0.278 1.176 N23 LGH 23 LGH N24 N24 N 0 1 N N N 2.774 -33.555 12.471 -1.659 -1.237 -0.204 N24 LGH 24 LGH N25 N25 N 0 1 N N N 3.870 -31.456 10.862 0.985 -1.931 -0.746 N25 LGH 25 LGH N26 N26 N 1 1 N N N -0.293 -37.354 15.219 -6.324 1.905 0.284 N26 LGH 26 LGH O27 O27 O 0 1 N N N -1.319 -37.812 14.658 -7.348 1.411 0.722 O27 LGH 27 LGH O28 O28 O 0 1 N N N 3.854 -30.391 8.796 2.585 -1.970 -2.287 O28 LGH 28 LGH O29 O29 O -1 1 N N N 0.069 -37.718 16.365 -6.306 3.076 -0.048 O29 LGH 29 LGH O30 O30 O 0 1 Y N N 4.464 -26.866 11.010 4.839 -1.453 1.391 O30 LGH 30 LGH O31 O31 O 0 1 N N N 1.125 -29.984 10.082 4.779 2.393 1.186 O31 LGH 31 LGH CL32 CL32 CL 0 0 N N N 3.814 -34.342 15.280 -4.011 -2.691 0.891 CL32 LGH 32 LGH H1 H1 H 0 1 N N N 0.330 -29.112 15.186 1.074 2.516 -2.479 H1 LGH 33 LGH H2 H2 H 0 1 N N N -1.243 -30.522 13.897 2.021 4.612 -1.610 H2 LGH 34 LGH H3 H3 H 0 1 N N N 2.298 -28.116 14.064 1.861 0.351 -1.619 H3 LGH 35 LGH H4 H4 H 0 1 N N N 0.606 -34.691 11.613 -1.891 1.315 -0.854 H4 LGH 36 LGH H5 H5 H 0 1 N N N -0.770 -36.370 12.797 -3.927 2.681 -0.635 H5 LGH 37 LGH H6 H6 H 0 1 N N N -0.859 -30.924 11.486 3.769 4.560 0.119 H6 LGH 38 LGH H7 H7 H 0 1 N N N 1.920 -36.213 16.132 -6.032 -0.685 0.923 H7 LGH 39 LGH H17 H17 H 0 1 N N N 3.145 -32.271 14.089 -0.976 -0.657 1.696 H17 LGH 40 LGH H17A H17A H 0 0 N N N 1.876 -31.714 12.926 -0.263 0.239 0.333 H17A LGH 41 LGH H18 H18 H 0 1 N N N 1.799 -33.293 10.628 -0.868 -0.310 -1.915 H18 LGH 42 LGH H18A H18A H 0 0 N N N 2.896 -34.719 10.726 -2.035 -1.615 -2.237 H18A LGH 43 LGH H19 H19 H 0 1 N N N 3.685 -30.266 12.568 1.419 -1.300 1.214 H19 LGH 44 LGH H19A H19A H 0 0 N N N 4.894 -31.608 12.675 0.283 -2.667 1.098 H19A LGH 45 LGH H20 H20 H 0 1 N N N 4.851 -33.297 10.663 -0.418 -3.303 -1.506 H20 LGH 46 LGH H20A H20A H 0 0 N N N 3.766 -32.843 9.295 0.359 -2.262 -2.728 H20A LGH 47 LGH H21 H21 H 0 1 N N N 6.398 -26.914 9.518 4.742 -4.144 -0.047 H21 LGH 48 LGH H21A H21A H 0 0 N N N 6.685 -28.671 9.757 4.292 -4.106 1.674 H21A LGH 49 LGH H21B H21B H 0 0 N N N 5.652 -28.106 8.400 3.026 -4.100 0.423 H21B LGH 50 LGH H22 H22 H 0 1 N N N 0.345 -30.705 8.304 6.044 3.485 2.400 H22 LGH 51 LGH H22A H22A H 0 0 N N N -0.191 -31.557 9.792 5.714 4.194 0.801 H22A LGH 52 LGH H22B H22B H 0 0 N N N -0.833 -29.923 9.412 4.464 4.234 2.067 H22B LGH 53 # 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 LGH C2 C1 DOUB Y N 1 LGH C3 C1 SING Y N 2 LGH C1 H1 SING N N 3 LGH C6 C2 SING Y N 4 LGH C2 H2 SING N N 5 LGH C8 C3 DOUB Y N 6 LGH C3 H3 SING N N 7 LGH C4 C10 DOUB Y N 8 LGH C4 C5 SING Y N 9 LGH C4 H4 SING N N 10 LGH C5 C11 DOUB Y N 11 LGH C5 H5 SING N N 12 LGH C12 C6 DOUB Y N 13 LGH C6 H6 SING N N 14 LGH C13 C7 DOUB Y N 15 LGH C11 C7 SING Y N 16 LGH C7 H7 SING N N 17 LGH C12 C8 SING Y N 18 LGH C14 C8 SING Y N 19 LGH C16 C9 SING N N 20 LGH C15 C9 DOUB Y N 21 LGH C9 C14 SING Y N 22 LGH N24 C10 SING N N 23 LGH C10 C13 SING Y N 24 LGH C11 N26 SING N N 25 LGH O31 C12 SING N N 26 LGH C13 CL32 SING N N 27 LGH C14 N23 DOUB Y N 28 LGH C21 C15 SING N N 29 LGH C15 O30 SING Y N 30 LGH O28 C16 DOUB N N 31 LGH C16 N25 SING N N 32 LGH C19 C17 SING N N 33 LGH N24 C17 SING N N 34 LGH C17 H17 SING N N 35 LGH C17 H17A SING N N 36 LGH C20 C18 SING N N 37 LGH C18 N24 SING N N 38 LGH C18 H18 SING N N 39 LGH C18 H18A SING N N 40 LGH N25 C19 SING N N 41 LGH C19 H19 SING N N 42 LGH C19 H19A SING N N 43 LGH C20 N25 SING N N 44 LGH C20 H20 SING N N 45 LGH C20 H20A SING N N 46 LGH C21 H21 SING N N 47 LGH C21 H21A SING N N 48 LGH C21 H21B SING N N 49 LGH C22 O31 SING N N 50 LGH C22 H22 SING N N 51 LGH C22 H22A SING N N 52 LGH C22 H22B SING N N 53 LGH O30 N23 SING Y N 54 LGH O27 N26 DOUB N N 55 LGH N26 O29 SING N N 56 # 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 LGH SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4" LGH SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" LGH SMILES CACTVS 3.370 "COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O" LGH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]" LGH SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]" LGH InChI InChI 1.03 "InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3" LGH InChIKey InChI 1.03 OQYUKAFYGKRXTK-UHFFFAOYSA-N # 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 LGH "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone" LGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LGH "Create component" 2011-04-27 RCSB LGH "Modify aromatic_flag" 2011-06-04 RCSB LGH "Modify descriptor" 2011-06-04 RCSB #