data_2GV # _chem_comp.id 2GV _chem_comp.name "(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-17 _chem_comp.pdbx_modified_date 2013-12-06 _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 437.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GV _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 4N4T _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 2GV C12 C12 C 0 1 Y N N 30.634 47.333 -0.089 3.721 -2.713 0.485 C12 2GV 1 2GV C13 C13 C 0 1 Y N N 30.884 47.828 -1.425 3.473 -3.801 -0.332 C13 2GV 2 2GV C14 C14 C 0 1 Y N N 29.958 47.435 -2.468 3.296 -3.619 -1.691 C14 2GV 3 2GV C15 C15 C 0 1 Y N N 28.797 46.590 -2.278 3.367 -2.350 -2.233 C15 2GV 4 2GV C16 C16 C 0 1 Y N N 28.543 46.095 -0.950 3.614 -1.262 -1.417 C16 2GV 5 2GV C17 C17 C 0 1 Y N N 29.471 46.466 0.134 3.792 -1.444 -0.058 C17 2GV 6 2GV C7 C7 C 0 1 N N S 29.347 45.914 1.500 4.056 -0.257 0.833 C7 2GV 7 2GV C8 C8 C 0 1 N N N 28.388 46.690 2.308 5.538 0.158 0.756 C8 2GV 8 2GV C9 C9 C 0 1 N N N 28.039 48.090 1.869 6.304 -0.761 -0.199 C9 2GV 9 2GV C10 C10 C 0 1 N N N 28.617 46.586 3.781 6.175 0.134 2.147 C10 2GV 10 2GV O1 O1 O 0 1 N N N 27.185 45.788 1.950 5.497 1.518 0.236 O1 2GV 11 2GV C11 C11 C 0 1 N N N 27.537 44.401 1.664 4.225 1.879 0.030 C11 2GV 12 2GV O2 O2 O 0 1 N N N 26.665 43.557 1.660 3.906 2.969 -0.401 O2 2GV 13 2GV N2 N2 N 0 1 N N N 28.876 44.459 1.453 3.335 0.927 0.343 N2 2GV 14 2GV C18 C18 C 0 1 Y N N 31.089 43.591 1.400 1.135 -0.060 0.470 C18 2GV 15 2GV C19 C19 C 0 1 Y N N 29.654 43.405 1.281 1.945 1.042 0.224 C19 2GV 16 2GV C20 C20 C 0 1 Y N N 29.019 42.112 1.032 1.378 2.257 -0.142 C20 2GV 17 2GV C21 C21 C 0 1 Y N N 29.814 40.973 0.903 0.009 2.372 -0.260 C21 2GV 18 2GV C5 C5 C 0 1 Y N N 31.260 41.116 1.024 -0.806 1.268 -0.013 C5 2GV 19 2GV C22 C22 C 0 1 Y N N 31.893 42.427 1.267 -0.234 0.049 0.347 C22 2GV 20 2GV C1 C1 C 0 1 Y N N 32.101 39.902 0.931 -2.279 1.390 -0.139 C1 2GV 21 2GV C23 C23 C 0 1 Y N N 33.272 39.914 0.054 -3.103 0.290 0.112 C23 2GV 22 2GV C24 C24 C 0 1 Y N N 34.120 38.783 -0.113 -4.481 0.454 -0.019 C24 2GV 23 2GV C25 C25 C 0 1 Y N N 33.739 37.621 0.622 -4.983 1.709 -0.396 C25 2GV 24 2GV N3 N3 N 0 1 Y N N 32.623 37.620 1.462 -4.164 2.724 -0.624 N3 2GV 25 2GV C26 C26 C 0 1 Y N N 31.786 38.674 1.671 -2.857 2.604 -0.504 C26 2GV 26 2GV N1 N1 N 0 1 Y N N 35.772 40.079 -1.562 -5.249 -1.402 1.337 N1 2GV 27 2GV C2 C2 C 0 1 Y N N 36.997 40.172 -2.181 -6.053 -2.419 1.594 C2 2GV 28 2GV C3 C3 C 0 1 Y N N 37.936 39.067 -2.180 -7.063 -2.727 0.694 C3 2GV 29 2GV C4 C4 C 0 1 Y N N 37.514 37.858 -1.493 -7.193 -1.951 -0.448 C4 2GV 30 2GV N5 N5 N 0 1 Y N N 36.277 37.797 -0.879 -6.356 -0.947 -0.645 N5 2GV 31 2GV C6 C6 C 0 1 Y N N 35.359 38.895 -0.879 -5.400 -0.679 0.235 C6 2GV 32 2GV N4 N4 N 0 1 N N N 34.451 36.480 0.490 -6.351 1.888 -0.531 N4 2GV 33 2GV H1 H1 H 0 1 N N N 31.290 47.596 0.728 3.855 -2.855 1.547 H1 2GV 34 2GV H2 H2 H 0 1 N N N 31.729 48.466 -1.637 3.417 -4.793 0.092 H2 2GV 35 2GV H3 H3 H 0 1 N N N 30.149 47.801 -3.466 3.102 -4.469 -2.328 H3 2GV 36 2GV H4 H4 H 0 1 N N N 28.146 46.340 -3.102 3.229 -2.208 -3.295 H4 2GV 37 2GV H5 H5 H 0 1 N N N 27.689 45.464 -0.752 3.669 -0.270 -1.840 H5 2GV 38 2GV H6 H6 H 0 1 N N N 30.332 45.943 1.988 3.775 -0.482 1.862 H6 2GV 39 2GV H7 H7 H 0 1 N N N 27.317 48.527 2.574 5.865 -0.696 -1.195 H7 2GV 40 2GV H8 H8 H 0 1 N N N 28.950 48.706 1.849 7.348 -0.452 -0.241 H8 2GV 41 2GV H9 H9 H 0 1 N N N 27.596 48.059 0.863 6.242 -1.789 0.158 H9 2GV 42 2GV H10 H10 H 0 1 N N N 27.866 47.189 4.313 6.111 -0.873 2.558 H10 2GV 43 2GV H11 H11 H 0 1 N N N 28.530 45.534 4.092 7.221 0.430 2.072 H11 2GV 44 2GV H12 H12 H 0 1 N N N 29.624 46.958 4.023 5.647 0.828 2.800 H12 2GV 45 2GV H13 H13 H 0 1 N N N 31.523 44.563 1.580 1.578 -1.003 0.755 H13 2GV 46 2GV H14 H14 H 0 1 N N N 27.945 42.039 0.949 2.010 3.111 -0.333 H14 2GV 47 2GV H15 H15 H 0 1 N N N 29.368 40.007 0.718 -0.431 3.318 -0.539 H15 2GV 48 2GV H16 H16 H 0 1 N N N 32.968 42.502 1.344 -0.864 -0.807 0.538 H16 2GV 49 2GV H17 H17 H 0 1 N N N 33.503 40.819 -0.489 -2.683 -0.662 0.400 H17 2GV 50 2GV H18 H18 H 0 1 N N N 30.941 38.610 2.341 -2.225 3.458 -0.695 H18 2GV 51 2GV H19 H19 H 0 1 N N N 37.266 41.091 -2.680 -5.924 -3.004 2.492 H19 2GV 52 2GV H20 H20 H 0 1 N N N 38.899 39.139 -2.664 -7.733 -3.553 0.879 H20 2GV 53 2GV H21 H21 H 0 1 N N N 38.171 37.001 -1.462 -7.970 -2.165 -1.168 H21 2GV 54 2GV H22 H22 H 0 1 N N N 34.040 35.763 1.053 -6.960 1.173 -0.289 H22 2GV 55 2GV H23 H23 H 0 1 N N N 34.448 36.194 -0.468 -6.699 2.729 -0.866 H23 2GV 56 # 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 2GV C14 C15 DOUB Y N 1 2GV C14 C13 SING Y N 2 2GV C15 C16 SING Y N 3 2GV C2 C3 DOUB Y N 4 2GV C2 N1 SING Y N 5 2GV C3 C4 SING Y N 6 2GV N1 C6 DOUB Y N 7 2GV C4 N5 DOUB Y N 8 2GV C13 C12 DOUB Y N 9 2GV C16 C17 DOUB Y N 10 2GV C6 N5 SING Y N 11 2GV C6 C24 SING N N 12 2GV C24 C23 DOUB Y N 13 2GV C24 C25 SING Y N 14 2GV C12 C17 SING Y N 15 2GV C23 C1 SING Y N 16 2GV C17 C7 SING N N 17 2GV N4 C25 SING N N 18 2GV C25 N3 DOUB Y N 19 2GV C21 C5 DOUB Y N 20 2GV C21 C20 SING Y N 21 2GV C1 C5 SING N N 22 2GV C1 C26 DOUB Y N 23 2GV C5 C22 SING Y N 24 2GV C20 C19 DOUB Y N 25 2GV C22 C18 DOUB Y N 26 2GV C19 C18 SING Y N 27 2GV C19 N2 SING N N 28 2GV N2 C7 SING N N 29 2GV N2 C11 SING N N 30 2GV N3 C26 SING Y N 31 2GV C7 C8 SING N N 32 2GV O2 C11 DOUB N N 33 2GV C11 O1 SING N N 34 2GV C9 C8 SING N N 35 2GV O1 C8 SING N N 36 2GV C8 C10 SING N N 37 2GV C12 H1 SING N N 38 2GV C13 H2 SING N N 39 2GV C14 H3 SING N N 40 2GV C15 H4 SING N N 41 2GV C16 H5 SING N N 42 2GV C7 H6 SING N N 43 2GV C9 H7 SING N N 44 2GV C9 H8 SING N N 45 2GV C9 H9 SING N N 46 2GV C10 H10 SING N N 47 2GV C10 H11 SING N N 48 2GV C10 H12 SING N N 49 2GV C18 H13 SING N N 50 2GV C20 H14 SING N N 51 2GV C21 H15 SING N N 52 2GV C22 H16 SING N N 53 2GV C23 H17 SING N N 54 2GV C26 H18 SING N N 55 2GV C2 H19 SING N N 56 2GV C3 H20 SING N N 57 2GV C4 H21 SING N N 58 2GV N4 H22 SING N N 59 2GV N4 H23 SING N N 60 # 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 2GV SMILES ACDLabs 12.01 "O=C2OC(C)(C)C(c1ccccc1)N2c5ccc(c4cc(c3ncccn3)c(nc4)N)cc5" 2GV InChI InChI 1.03 "InChI=1S/C26H23N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-16,22H,1-2H3,(H2,27,30)/t22-/m0/s1" 2GV InChIKey InChI 1.03 BGDLETKJFQIBLX-QFIPXVFZSA-N 2GV SMILES_CANONICAL CACTVS 3.385 "CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5ncccn5" 2GV SMILES CACTVS 3.385 "CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5ncccn5" 2GV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N(C(=O)O1)c2ccc(cc2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C" 2GV SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(N(C(=O)O1)c2ccc(cc2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)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 2GV "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one" 2GV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-3-[4-(6-azanyl-5-pyrimidin-2-yl-pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-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 2GV "Create component" 2013-10-17 RCSB 2GV "Initial release" 2013-12-11 RCSB #