data_VT5 # _chem_comp.id VT5 _chem_comp.name "(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Cl F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2016-12-09 _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 351.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VT5 _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 5T1A _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 VT5 C C1 C 0 1 N N N 3.528 25.441 191.332 -4.029 0.941 -1.984 C VT5 1 VT5 C1 C2 C 0 1 N N N 4.672 26.130 190.644 -3.967 -0.130 -0.926 C1 VT5 2 VT5 O O1 O 0 1 N N N 5.826 25.881 190.956 -4.991 -0.575 -0.452 O VT5 3 VT5 C2 C3 C 0 1 N N N 4.403 27.155 189.576 -2.714 -0.616 -0.484 C2 VT5 4 VT5 C3 C4 C 0 1 N N N 3.337 27.697 189.319 -2.502 -1.644 0.375 C3 VT5 5 VT5 C4 C5 C 0 1 N N N 3.637 28.654 188.211 -1.046 -1.823 0.566 C4 VT5 6 VT5 O1 O2 O 0 1 N N N 2.754 29.403 187.659 -0.535 -2.664 1.279 O1 VT5 7 VT5 N N1 N 0 1 N N N 4.945 28.590 187.922 -0.372 -0.918 -0.166 N VT5 8 VT5 C5 C6 C 0 1 N N R 5.605 27.593 188.794 -1.353 -0.096 -0.885 C5 VT5 9 VT5 C6 C7 C 0 1 N N N 6.164 26.578 187.788 -1.216 1.370 -0.469 C6 VT5 10 VT5 C11 C8 C 0 1 N N N 7.550 26.071 188.176 -1.349 1.484 1.051 C11 VT5 11 VT5 C10 C9 C 0 1 N N N 8.143 25.277 187.021 -1.212 2.950 1.467 C10 VT5 12 VT5 C9 C10 C 0 1 N N N 7.251 24.085 186.702 0.158 3.477 1.034 C9 VT5 13 VT5 C8 C11 C 0 1 N N N 5.836 24.539 186.368 0.291 3.363 -0.486 C8 VT5 14 VT5 C7 C12 C 0 1 N N N 5.245 25.397 187.483 0.154 1.897 -0.901 C7 VT5 15 VT5 C12 C13 C 0 1 Y N N 5.566 29.315 186.990 1.019 -0.786 -0.234 C12 VT5 16 VT5 C13 C14 C 0 1 Y N N 6.648 30.123 187.333 1.698 -1.171 -1.383 C13 VT5 17 VT5 C14 C15 C 0 1 Y N N 7.330 30.907 186.418 3.072 -1.039 -1.448 C14 VT5 18 VT5 C15 C16 C 0 1 Y N N 6.935 30.909 185.094 3.772 -0.526 -0.370 C15 VT5 19 VT5 C16 C17 C 0 1 Y N N 5.860 30.122 184.711 3.099 -0.142 0.776 C16 VT5 20 VT5 C17 C18 C 0 1 Y N N 5.192 29.342 185.652 1.724 -0.265 0.846 C17 VT5 21 VT5 F F1 F 0 1 N N N 4.152 28.588 185.252 1.066 0.109 1.965 F VT5 22 VT5 CL CL1 CL 0 0 N N N 7.821 31.924 183.912 5.498 -0.363 -0.457 CL VT5 23 VT5 O2 O3 O 0 1 N N N 1.991 27.493 189.905 -3.467 -2.385 0.964 O2 VT5 24 VT5 H1 H1 H 0 1 N N N 3.920 24.746 192.089 -5.068 1.119 -2.260 H1 VT5 25 VT5 H2 H2 H 0 1 N N N 2.888 26.191 191.820 -3.594 1.862 -1.595 H2 VT5 26 VT5 H3 H3 H 0 1 N N N 2.938 24.882 190.591 -3.469 0.618 -2.862 H3 VT5 27 VT5 H4 H4 H 0 1 N N N 6.392 28.027 189.429 -1.209 -0.196 -1.961 H4 VT5 28 VT5 H5 H5 H 0 1 N N N 6.289 27.123 186.841 -1.999 1.958 -0.947 H5 VT5 29 VT5 H6 H6 H 0 1 N N N 7.469 25.424 189.062 -2.325 1.109 1.359 H6 VT5 30 VT5 H7 H7 H 0 1 N N N 8.202 26.927 188.405 -0.566 0.896 1.530 H7 VT5 31 VT5 H8 H8 H 0 1 N N N 9.145 24.919 187.301 -1.995 3.538 0.988 H8 VT5 32 VT5 H9 H9 H 0 1 N N N 8.219 25.924 186.134 -1.307 3.031 2.549 H9 VT5 33 VT5 H10 H10 H 0 1 N N N 7.218 23.416 187.575 0.255 4.521 1.330 H10 VT5 34 VT5 H11 H11 H 0 1 N N N 7.668 23.543 185.840 0.941 2.889 1.513 H11 VT5 35 VT5 H12 H12 H 0 1 N N N 5.860 25.127 185.439 -0.492 3.951 -0.964 H12 VT5 36 VT5 H13 H13 H 0 1 N N N 5.201 23.652 186.225 1.267 3.738 -0.794 H13 VT5 37 VT5 H14 H14 H 0 1 N N N 4.261 25.775 187.167 0.937 1.309 -0.423 H14 VT5 38 VT5 H15 H15 H 0 1 N N N 5.129 24.784 188.389 0.249 1.816 -1.984 H15 VT5 39 VT5 H16 H16 H 0 1 N N N 6.971 30.139 188.364 1.153 -1.572 -2.224 H16 VT5 40 VT5 H17 H17 H 0 1 N N N 8.165 31.513 186.737 3.600 -1.338 -2.341 H17 VT5 41 VT5 H18 H18 H 0 1 N N N 5.539 30.114 183.680 3.648 0.258 1.616 H18 VT5 42 VT5 H19 H19 H 0 1 N N N 2.040 26.839 190.593 -3.129 -3.078 1.548 H19 VT5 43 # 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 VT5 CL C15 SING N N 1 VT5 C16 C15 DOUB Y N 2 VT5 C16 C17 SING Y N 3 VT5 C15 C14 SING Y N 4 VT5 F C17 SING N N 5 VT5 C17 C12 DOUB Y N 6 VT5 C8 C9 SING N N 7 VT5 C8 C7 SING N N 8 VT5 C14 C13 DOUB Y N 9 VT5 C9 C10 SING N N 10 VT5 C12 C13 SING Y N 11 VT5 C12 N SING N N 12 VT5 C10 C11 SING N N 13 VT5 C7 C6 SING N N 14 VT5 O1 C4 DOUB N N 15 VT5 C6 C11 SING N N 16 VT5 C6 C5 SING N N 17 VT5 N C4 SING N N 18 VT5 N C5 SING N N 19 VT5 C4 C3 SING N N 20 VT5 C5 C2 SING N N 21 VT5 C3 C2 DOUB N N 22 VT5 C3 O2 SING N N 23 VT5 C2 C1 SING N N 24 VT5 C1 O DOUB N N 25 VT5 C1 C SING N N 26 VT5 C H1 SING N N 27 VT5 C H2 SING N N 28 VT5 C H3 SING N N 29 VT5 C5 H4 SING N N 30 VT5 C6 H5 SING N N 31 VT5 C11 H6 SING N N 32 VT5 C11 H7 SING N N 33 VT5 C10 H8 SING N N 34 VT5 C10 H9 SING N N 35 VT5 C9 H10 SING N N 36 VT5 C9 H11 SING N N 37 VT5 C8 H12 SING N N 38 VT5 C8 H13 SING N N 39 VT5 C7 H14 SING N N 40 VT5 C7 H15 SING N N 41 VT5 C13 H16 SING N N 42 VT5 C14 H17 SING N N 43 VT5 C16 H18 SING N N 44 VT5 O2 H19 SING N N 45 # 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 VT5 InChI InChI 1.03 "InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1" VT5 InChIKey InChI 1.03 VQNLJXWZGVRLBA-MRXNPFEDSA-N VT5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F" VT5 SMILES CACTVS 3.385 "CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F" VT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O" VT5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C1=C(C(=O)N(C1C2CCCCC2)c3ccc(cc3F)Cl)O" # 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 VT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-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 VT5 "Create component" 2016-08-19 RCSB VT5 "Modify name" 2016-12-08 RCSB VT5 "Initial release" 2016-12-14 RCSB #