data_8XW # _chem_comp.id 8XW _chem_comp.name "[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 O4 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-22 _chem_comp.pdbx_modified_date 2017-04-21 _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 316.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XW _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 5NI0 _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 8XW CAA C1 C 0 1 N N N -8.086 10.956 -20.412 6.654 1.611 0.106 CAA 8XW 1 8XW CAB C2 C 0 1 N N N -8.961 10.370 -21.438 5.182 1.597 -0.217 CAB 8XW 2 8XW OAC O1 O 0 1 N N N -8.570 9.440 -22.163 4.738 2.352 -1.057 OAC 8XW 3 8XW SAD S1 S 0 1 N N N -10.554 11.219 -21.468 4.136 0.516 0.600 SAD 8XW 4 8XW CAE C3 C 0 1 N N N -11.110 11.642 -19.825 2.563 0.949 -0.183 CAE 8XW 5 8XW CAF C4 C 0 1 N N R -12.325 10.862 -19.436 1.446 0.085 0.407 CAF 8XW 6 8XW PAQ P1 P 0 1 N N N -13.321 12.032 -18.433 1.716 -1.657 -0.057 PAQ 8XW 7 8XW OAS O2 O 0 1 N N N -14.495 11.172 -17.775 3.075 -2.073 0.359 OAS 8XW 8 8XW OAT O3 O 0 1 N N N -14.041 12.942 -19.559 0.623 -2.584 0.678 OAT 8XW 9 8XW OAR O4 O 0 1 N N N -12.521 12.828 -17.477 1.570 -1.817 -1.652 OAR 8XW 10 8XW CAG C5 C 0 1 N N N -11.905 9.604 -18.684 0.096 0.555 -0.140 CAG 8XW 11 8XW CAH C6 C 0 1 N N N -10.965 8.818 -19.582 -1.029 -0.243 0.523 CAH 8XW 12 8XW CAI C7 C 0 1 N N N -10.535 7.463 -19.084 -2.382 0.316 0.079 CAI 8XW 13 8XW CAJ C8 C 0 1 N N N -10.123 6.705 -20.366 -3.506 -0.481 0.743 CAJ 8XW 14 8XW CAK C9 C 0 1 Y N N -9.206 5.690 -20.158 -4.839 0.069 0.304 CAK 8XW 15 8XW CAL C10 C 0 1 Y N N -9.350 4.518 -20.892 -5.459 -0.437 -0.823 CAL 8XW 16 8XW CAM C11 C 0 1 Y N N -8.450 3.477 -20.702 -6.681 0.069 -1.225 CAM 8XW 17 8XW CAN C12 C 0 1 Y N N -7.407 3.635 -19.796 -7.284 1.079 -0.499 CAN 8XW 18 8XW CAO C13 C 0 1 Y N N -7.247 4.811 -19.079 -6.664 1.585 0.628 CAO 8XW 19 8XW CAP C14 C 0 1 Y N N -8.148 5.844 -19.268 -5.444 1.077 1.033 CAP 8XW 20 8XW HAB H1 H 0 1 N N N -7.112 10.445 -20.425 7.154 2.358 -0.510 HAB 8XW 21 8XW HAC H2 H 0 1 N N N -7.941 12.026 -20.621 6.793 1.856 1.159 HAC 8XW 22 8XW HAA H3 H 0 1 N N N -8.550 10.835 -19.422 7.080 0.628 -0.097 HAA 8XW 23 8XW HAG H6 H 0 1 N N N -12.927 10.602 -20.319 1.449 0.177 1.493 HAG 8XW 24 8XW H1 H7 H 0 1 N N N -14.973 12.758 -19.567 0.707 -3.526 0.477 H1 8XW 25 8XW H2 H8 H 0 1 N N N -12.850 12.691 -16.597 0.677 -1.649 -1.984 H2 8XW 26 8XW HAH H9 H 0 1 N N N -11.389 9.880 -17.752 -0.035 1.615 0.075 HAH 8XW 27 8XW HAI H10 H 0 1 N N N -12.791 8.997 -18.447 0.066 0.397 -1.218 HAI 8XW 28 8XW HAJ H11 H 0 1 N N N -11.469 8.674 -20.549 -0.954 -1.290 0.230 HAJ 8XW 29 8XW HAK H12 H 0 1 N N N -10.058 9.423 -19.728 -0.941 -0.162 1.607 HAK 8XW 30 8XW HAL H13 H 0 1 N N N -9.684 7.553 -18.393 -2.456 1.363 0.372 HAL 8XW 31 8XW HAM H14 H 0 1 N N N -11.366 6.951 -18.578 -2.470 0.235 -1.005 HAM 8XW 32 8XW HAN H15 H 0 1 N N N -11.027 6.266 -20.812 -3.431 -1.528 0.449 HAN 8XW 33 8XW HAO H16 H 0 1 N N N -9.682 7.429 -21.067 -3.418 -0.401 1.826 HAO 8XW 34 8XW HAP H17 H 0 1 N N N -10.155 4.418 -21.604 -4.988 -1.226 -1.390 HAP 8XW 35 8XW HAQ H18 H 0 1 N N N -8.559 2.554 -21.252 -7.165 -0.326 -2.106 HAQ 8XW 36 8XW HAR H19 H 0 1 N N N -6.708 2.826 -19.648 -8.238 1.474 -0.813 HAR 8XW 37 8XW HAS H20 H 0 1 N N N -6.429 4.919 -18.382 -7.135 2.374 1.195 HAS 8XW 38 8XW HAT H21 H 0 1 N N N -8.030 6.770 -18.725 -4.961 1.469 1.916 HAT 8XW 39 8XW HAE H22 H 0 1 N N N -10.303 11.427 -19.109 2.343 2.001 -0.000 HAE 8XW 40 8XW HAF H23 H 0 1 N N N -11.350 12.715 -19.795 2.630 0.773 -1.256 HAF 8XW 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 8XW CAA CAB SING N N 1 8XW CAB OAC DOUB N N 2 8XW CAB SAD SING N N 3 8XW SAD CAE SING N N 4 8XW CAE CAF SING N N 5 8XW CAF PAQ SING N N 6 8XW CAF CAG SING N N 7 8XW PAQ OAS DOUB N N 8 8XW PAQ OAT SING N N 9 8XW PAQ OAR SING N N 10 8XW CAG CAH SING N N 11 8XW CAH CAI SING N N 12 8XW CAI CAJ SING N N 13 8XW CAJ CAK SING N N 14 8XW CAK CAL DOUB Y N 15 8XW CAK CAP SING Y N 16 8XW CAL CAM SING Y N 17 8XW CAM CAN DOUB Y N 18 8XW CAN CAO SING Y N 19 8XW CAO CAP DOUB Y N 20 8XW CAA HAB SING N N 21 8XW CAA HAC SING N N 22 8XW CAA HAA SING N N 23 8XW CAE HAE SING N N 24 8XW CAE HAF SING N N 25 8XW CAF HAG SING N N 26 8XW OAT H1 SING N N 27 8XW OAR H2 SING N N 28 8XW CAG HAH SING N N 29 8XW CAG HAI SING N N 30 8XW CAH HAJ SING N N 31 8XW CAH HAK SING N N 32 8XW CAI HAL SING N N 33 8XW CAI HAM SING N N 34 8XW CAJ HAN SING N N 35 8XW CAJ HAO SING N N 36 8XW CAL HAP SING N N 37 8XW CAM HAQ SING N N 38 8XW CAN HAR SING N N 39 8XW CAO HAS SING N N 40 8XW CAP HAT SING N N 41 # 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 8XW InChI InChI 1.03 "InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1" 8XW InChIKey InChI 1.03 BAPUELVGVSGCDR-CQSZACIVSA-N 8XW SMILES_CANONICAL CACTVS 3.385 "CC(=O)SC[C@@H](CCCCc1ccccc1)[P](O)(O)=O" 8XW SMILES CACTVS 3.385 "CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O" 8XW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O" 8XW SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)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 8XW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8XW "Create component" 2017-03-22 EBI 8XW "Initial release" 2017-04-26 RCSB #