data_G6V # _chem_comp.id G6V _chem_comp.name "2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Cl2 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "oxazolidinone antibiotic LZD-5" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 406.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6V _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 6DDD _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 G6V C4 C1 C 0 1 Y N N 213.251 195.905 209.970 1.704 0.396 0.267 C4 G6V 1 G6V C3 C2 C 0 1 Y N N 212.120 195.124 209.701 2.435 1.240 -0.558 C3 G6V 2 G6V C2 C3 C 0 1 Y N N 211.847 194.734 208.405 3.797 1.053 -0.703 C2 G6V 3 G6V C1 C4 C 0 1 Y N N 212.602 195.046 207.265 4.433 0.020 -0.023 C1 G6V 4 G6V C16 C5 C 0 1 N N N 210.293 193.359 205.221 7.606 -1.617 -1.005 C16 G6V 5 G6V C5 C6 C 0 1 Y N N 214.059 196.265 208.871 2.340 -0.631 0.950 C5 G6V 6 G6V C18 C7 C 0 1 N N N 212.375 192.781 204.305 8.012 -0.217 0.897 C18 G6V 7 G6V C6 C8 C 0 1 Y N N 213.732 195.842 207.546 3.700 -0.822 0.801 C6 G6V 8 G6V C9 C9 C 0 1 N N N 212.819 196.004 212.525 -0.568 -0.231 1.254 C9 G6V 9 G6V C19 C10 C 0 1 N N N 213.141 193.975 204.964 6.506 -0.058 1.117 C19 G6V 10 G6V C10 C11 C 0 1 N N S 213.017 197.169 213.523 -1.955 0.408 1.048 C10 G6V 11 G6V C12 C12 C 0 1 N N N 214.561 197.217 211.788 -0.402 1.541 -0.184 C12 G6V 12 G6V C20 C13 C 0 1 N N N 211.823 198.230 213.558 -2.924 -0.602 0.429 C20 G6V 13 G6V C15 C14 C 0 1 N N N 210.911 194.763 205.397 6.095 -1.472 -0.804 C15 G6V 14 G6V C30 C15 C 0 1 N N N 210.148 199.516 212.100 -5.251 -0.675 -0.290 C30 G6V 15 G6V C31 C16 C 0 1 N N N 209.339 199.728 210.803 -6.598 -0.026 -0.481 C31 G6V 16 G6V F7 F1 F 0 1 N N N 210.702 193.952 208.231 4.510 1.873 -1.506 F7 G6V 17 G6V N14 N1 N 0 1 N N N 212.248 194.626 205.909 5.812 -0.174 -0.175 N14 G6V 18 G6V N29 N2 N 0 1 N N N 211.043 198.430 212.289 -4.233 0.029 0.243 N29 G6V 19 G6V N8 N3 N 0 1 N N N 213.571 196.355 211.325 0.322 0.586 0.415 N8 G6V 20 G6V O11 O1 O 0 1 N N N 214.250 197.734 213.049 -1.703 1.506 0.124 O11 G6V 21 G6V O13 O2 O 0 1 N N N 215.595 197.538 211.227 0.080 2.363 -0.938 O13 G6V 22 G6V O17 O3 O 0 1 N N N 211.289 192.358 205.113 8.266 -1.471 0.256 O17 G6V 23 G6V O32 O4 O 0 1 N N N 209.991 200.350 212.992 -5.083 -1.831 -0.617 O32 G6V 24 G6V CL33 CL1 CL 0 0 N N N 207.579 199.231 210.986 -7.778 -1.255 -1.072 CL33 G6V 25 G6V CL44 CL2 CL 0 0 N N N 209.311 201.509 210.356 -7.168 0.648 1.091 CL44 G6V 26 G6V H3 H1 H 0 1 N N N 211.463 194.828 210.505 1.941 2.042 -1.086 H3 G6V 27 G6V H16 H2 H 0 1 N N N 209.680 193.351 204.308 7.826 -2.601 -1.418 H16 G6V 28 G6V H161 H3 H 0 0 N N N 209.658 193.137 206.091 7.958 -0.846 -1.691 H161 G6V 29 G6V H5 H4 H 0 1 N N N 214.939 196.870 209.034 1.771 -1.283 1.596 H5 G6V 30 G6V H181 H5 H 0 0 N N N 211.990 193.099 203.325 8.376 0.594 0.266 H181 G6V 31 G6V H18 H6 H 0 1 N N N 213.071 191.940 204.170 8.525 -0.190 1.858 H18 G6V 32 G6V H6 H7 H 0 1 N N N 214.373 196.143 206.730 4.194 -1.624 1.329 H6 G6V 33 G6V H91 H8 H 0 1 N N N 211.752 195.887 212.284 -0.270 -0.171 2.301 H91 G6V 34 G6V H9 H9 H 0 1 N N N 213.203 195.067 212.954 -0.570 -1.268 0.917 H9 G6V 35 G6V H191 H10 H 0 0 N N N 214.031 193.600 205.491 6.152 -0.839 1.791 H191 G6V 36 G6V H19 H11 H 0 1 N N N 213.449 194.692 204.189 6.303 0.920 1.553 H19 G6V 37 G6V H10 H12 H 0 1 N N N 213.145 196.757 214.535 -2.347 0.783 1.993 H10 G6V 38 G6V H201 H13 H 0 0 N N N 212.253 199.203 213.839 -2.539 -0.930 -0.536 H201 G6V 39 G6V H20 H14 H 0 1 N N N 211.114 197.905 214.334 -3.026 -1.461 1.092 H20 G6V 40 G6V H15 H15 H 0 1 N N N 210.939 195.278 204.425 5.593 -1.525 -1.770 H15 G6V 41 G6V H151 H16 H 0 0 N N N 210.304 195.347 206.104 5.735 -2.274 -0.161 H151 G6V 42 G6V H311 H17 H 0 0 N N N 209.767 199.169 209.958 -6.513 0.778 -1.212 H311 G6V 43 G6V HN29 H18 H 0 0 N N N 211.159 197.770 211.546 -4.368 0.953 0.505 HN29 G6V 44 # # 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 G6V C18 C19 SING N N 1 G6V C18 O17 SING N N 2 G6V C19 N14 SING N N 3 G6V O17 C16 SING N N 4 G6V C16 C15 SING N N 5 G6V C15 N14 SING N N 6 G6V N14 C1 SING N N 7 G6V C1 C6 DOUB Y N 8 G6V C1 C2 SING Y N 9 G6V C6 C5 SING Y N 10 G6V F7 C2 SING N N 11 G6V C2 C3 DOUB Y N 12 G6V C5 C4 DOUB Y N 13 G6V C3 C4 SING Y N 14 G6V C4 N8 SING N N 15 G6V CL44 C31 SING N N 16 G6V C31 CL33 SING N N 17 G6V C31 C30 SING N N 18 G6V O13 C12 DOUB N N 19 G6V N8 C12 SING N N 20 G6V N8 C9 SING N N 21 G6V C12 O11 SING N N 22 G6V C30 N29 SING N N 23 G6V C30 O32 DOUB N N 24 G6V N29 C20 SING N N 25 G6V C9 C10 SING N N 26 G6V O11 C10 SING N N 27 G6V C10 C20 SING N N 28 G6V C3 H3 SING N N 29 G6V C16 H16 SING N N 30 G6V C16 H161 SING N N 31 G6V C5 H5 SING N N 32 G6V C18 H181 SING N N 33 G6V C18 H18 SING N N 34 G6V C6 H6 SING N N 35 G6V C9 H91 SING N N 36 G6V C9 H9 SING N N 37 G6V C19 H191 SING N N 38 G6V C19 H19 SING N N 39 G6V C10 H10 SING N N 40 G6V C20 H201 SING N N 41 G6V C20 H20 SING N N 42 G6V C15 H15 SING N N 43 G6V C15 H151 SING N N 44 G6V C31 H311 SING N N 45 G6V N29 HN29 SING N N 46 # # 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 G6V SMILES ACDLabs 12.01 "c2(N1CC(CNC(=O)C(Cl)Cl)OC1=O)cc(c(cc2)N3CCOCC3)F" G6V InChI InChI 1.03 "InChI=1S/C16H18Cl2FN3O4/c17-14(18)15(23)20-8-11-9-22(16(24)26-11)10-1-2-13(12(19)7-10)21-3-5-25-6-4-21/h1-2,7,11,14H,3-6,8-9H2,(H,20,23)/t11-/m0/s1" G6V InChIKey InChI 1.03 YEXPTKNKQPHGOQ-NSHDSACASA-N G6V SMILES_CANONICAL CACTVS 3.385 "Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O" G6V SMILES CACTVS 3.385 "Fc1cc(ccc1N2CCOCC2)N3C[CH](CNC(=O)C(Cl)Cl)OC3=O" G6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(Cl)Cl)F)N3CCOCC3" G6V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N2CC(OC2=O)CNC(=O)C(Cl)Cl)F)N3CCOCC3" # # 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 G6V "SYSTEMATIC NAME" ACDLabs 12.01 "2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide" G6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2-bis(chloranyl)-~{N}-[[(5~{S})-3-(3-fluoranyl-4-morpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6V "Create component" 2018-05-10 RCSB G6V "Initial release" 2019-03-20 RCSB G6V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G6V _pdbx_chem_comp_synonyms.name "oxazolidinone antibiotic LZD-5" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##