data_XVE # _chem_comp.id XVE _chem_comp.name "PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-18 _chem_comp.pdbx_modified_date 2011-08-12 _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 331.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XVE _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 2XYP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XVE C91 C91 C 0 1 N N N 36.904 34.959 31.948 -3.751 -2.030 0.432 C91 XVE 1 XVE CL CL CL 0 0 N Y N 36.867 33.317 32.666 -4.080 -3.737 -0.048 CL XVE 2 XVE C1 C1 C 0 1 N N S 35.649 37.167 32.500 -1.970 -0.164 0.033 C1 XVE 3 XVE C2 C2 C 0 1 N N N 34.226 37.845 32.540 -2.813 0.826 -0.773 C2 XVE 4 XVE N3 N3 N 0 1 N N N 36.551 37.918 31.614 -0.569 -0.067 -0.386 N3 XVE 5 XVE C92 C92 C 0 1 N N N 35.602 35.715 32.025 -2.470 -1.565 -0.211 C92 XVE 6 XVE C5 C5 C 0 1 Y N N 33.904 38.974 31.526 -2.394 2.233 -0.436 C5 XVE 7 XVE C6 C6 C 0 1 N N N 37.567 38.698 32.071 0.414 -0.427 0.463 C6 XVE 8 XVE O8 O8 O 0 1 N N N 34.566 35.160 31.697 -1.844 -2.315 -0.921 O8 XVE 9 XVE C9 C9 C 0 1 Y N N 34.032 38.823 30.107 -1.393 2.849 -1.164 C9 XVE 10 XVE C10 C10 C 0 1 Y N N 33.451 40.228 32.039 -3.014 2.911 0.597 C10 XVE 11 XVE O11 O11 O 0 1 N N N 38.246 39.270 31.034 1.701 -0.337 0.078 O11 XVE 12 XVE O12 O12 O 0 1 N N N 37.844 38.863 33.259 0.139 -0.833 1.574 O12 XVE 13 XVE C14 C14 C 0 1 Y N N 33.718 39.899 29.234 -1.009 4.141 -0.855 C14 XVE 14 XVE C15 C15 C 0 1 Y N N 33.136 41.304 31.170 -2.630 4.202 0.906 C15 XVE 15 XVE C16 C16 C 0 1 N N N 39.372 40.133 31.362 2.708 -0.742 1.044 C16 XVE 16 XVE C17 C17 C 0 1 Y N N 33.269 41.144 29.762 -1.625 4.816 0.182 C17 XVE 17 XVE C18 C18 C 0 1 Y N N 40.735 39.432 31.565 4.078 -0.573 0.441 C18 XVE 18 XVE C19 C19 C 0 1 Y N N 40.929 38.029 31.336 4.755 0.624 0.585 C19 XVE 19 XVE C20 C20 C 0 1 Y N N 41.839 40.218 32.001 4.662 -1.618 -0.251 C20 XVE 20 XVE C21 C21 C 0 1 Y N N 42.199 37.434 31.541 6.012 0.778 0.032 C21 XVE 21 XVE C22 C22 C 0 1 Y N N 43.114 39.619 32.206 5.920 -1.463 -0.804 C22 XVE 22 XVE C23 C23 C 0 1 Y N N 43.295 38.229 31.977 6.594 -0.264 -0.664 C23 XVE 23 XVE H911 H911 H 0 0 N N N 37.663 35.544 32.489 -4.574 -1.395 0.102 H911 XVE 24 XVE H912 H912 H 0 0 N N N 37.125 34.827 30.879 -3.658 -1.969 1.516 H912 XVE 25 XVE H1 H1 H 0 1 N N N 36.022 37.178 33.535 -2.049 0.070 1.094 H1 XVE 26 XVE H21C H21C H 0 0 N N N 33.494 37.044 32.357 -2.664 0.647 -1.838 H21C XVE 27 XVE H22C H22C H 0 0 N N N 34.191 38.344 33.520 -3.866 0.691 -0.526 H22C XVE 28 XVE H3 H3 H 0 1 N N N 36.410 37.852 30.626 -0.350 0.257 -1.273 H3 XVE 29 XVE H9 H9 H 0 1 N N N 34.370 37.883 29.697 -0.911 2.322 -1.974 H9 XVE 30 XVE H10 H10 H 0 1 N N N 33.347 40.359 33.106 -3.799 2.431 1.163 H10 XVE 31 XVE H14 H14 H 0 1 N N N 33.820 39.773 28.166 -0.226 4.622 -1.423 H14 XVE 32 XVE H15 H15 H 0 1 N N N 32.795 42.245 31.577 -3.114 4.731 1.713 H15 XVE 33 XVE H161 H161 H 0 0 N N N 39.491 40.844 30.531 2.625 -0.122 1.937 H161 XVE 34 XVE H162 H162 H 0 0 N N N 39.125 40.589 32.332 2.554 -1.787 1.311 H162 XVE 35 XVE H17 H17 H 0 1 N N N 33.031 41.962 29.098 -1.324 5.825 0.424 H17 XVE 36 XVE H19 H19 H 0 1 N N N 40.100 37.421 31.005 4.300 1.438 1.130 H19 XVE 37 XVE H20 H20 H 0 1 N N N 41.708 41.275 32.177 4.136 -2.555 -0.360 H20 XVE 38 XVE H21 H21 H 0 1 N N N 42.335 36.377 31.366 6.540 1.714 0.145 H21 XVE 39 XVE H22 H22 H 0 1 N N N 43.946 40.223 32.537 6.376 -2.279 -1.344 H22 XVE 40 XVE H23 H23 H 0 1 N N N 44.263 37.776 32.134 7.576 -0.144 -1.096 H23 XVE 41 # 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 XVE C91 CL SING N N 1 XVE C91 C92 SING N N 2 XVE C1 C2 SING N N 3 XVE C1 N3 SING N N 4 XVE C1 C92 SING N N 5 XVE C2 C5 SING N N 6 XVE N3 C6 SING N N 7 XVE C92 O8 DOUB N N 8 XVE C5 C9 SING Y N 9 XVE C5 C10 DOUB Y N 10 XVE C6 O11 SING N N 11 XVE C6 O12 DOUB N N 12 XVE C9 C14 DOUB Y N 13 XVE C10 C15 SING Y N 14 XVE O11 C16 SING N N 15 XVE C14 C17 SING Y N 16 XVE C15 C17 DOUB Y N 17 XVE C16 C18 SING N N 18 XVE C18 C19 SING Y N 19 XVE C18 C20 DOUB Y N 20 XVE C19 C21 DOUB Y N 21 XVE C20 C22 SING Y N 22 XVE C21 C23 SING Y N 23 XVE C22 C23 DOUB Y N 24 XVE C91 H911 SING N N 25 XVE C91 H912 SING N N 26 XVE C1 H1 SING N N 27 XVE C2 H21C SING N N 28 XVE C2 H22C SING N N 29 XVE N3 H3 SING N N 30 XVE C9 H9 SING N N 31 XVE C10 H10 SING N N 32 XVE C14 H14 SING N N 33 XVE C15 H15 SING N N 34 XVE C16 H161 SING N N 35 XVE C16 H162 SING N N 36 XVE C17 H17 SING N N 37 XVE C19 H19 SING N N 38 XVE C20 H20 SING N N 39 XVE C21 H21 SING N N 40 XVE C22 H22 SING N N 41 XVE C23 H23 SING N N 42 # 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 XVE SMILES_CANONICAL CACTVS 3.352 "ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2" XVE SMILES CACTVS 3.352 "ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2" XVE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2ccccc2" XVE SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CC(C(=O)CCl)NC(=O)OCc2ccccc2" XVE InChI InChI 1.03 "InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1" XVE InChIKey InChI 1.03 OYHLRJGDELITAF-INIZCTEOSA-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 XVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XVE "Create component" 2010-11-18 EBI XVE "Modify aromatic_flag" 2011-06-04 RCSB XVE "Modify descriptor" 2011-06-04 RCSB #