data_XIS # _chem_comp.id XIS _chem_comp.name "4-diphenylphosphanylbenzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-17 _chem_comp.pdbx_modified_date 2019-10-25 _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 306.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XIS _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 6IQ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 XIS C1 C1 C 0 1 Y N N 128.724 33.169 67.978 -1.759 1.383 0.434 C1 XIS 1 XIS C2 C2 C 0 1 Y N N 128.517 33.316 69.358 -2.238 1.214 -0.862 C2 XIS 2 XIS C3 C3 C 0 1 Y N N 127.692 34.327 69.870 -2.764 2.291 -1.547 C3 XIS 3 XIS C4 C4 C 0 1 Y N N 127.048 35.207 68.999 -2.815 3.536 -0.948 C4 XIS 4 XIS C5 C5 C 0 1 Y N N 127.245 35.084 67.644 -2.340 3.710 0.340 C5 XIS 5 XIS C6 C6 C 0 1 Y N N 128.075 34.083 67.136 -1.813 2.639 1.033 C6 XIS 6 XIS C7 C7 C 0 1 Y N N 131.349 32.266 68.340 -1.731 -1.436 0.404 C7 XIS 7 XIS C8 C8 C 0 1 Y N N 132.484 32.952 67.815 -0.899 -2.158 -0.448 C8 XIS 8 XIS C9 C9 C 0 1 Y N N 133.590 33.280 68.608 -1.406 -3.223 -1.164 C9 XIS 9 XIS O1 O1 O 0 1 N N N 129.771 32.695 60.569 5.561 -0.524 0.268 O1 XIS 10 XIS O2 O2 O 0 1 N N N 131.971 32.469 60.852 5.072 0.678 -1.535 O2 XIS 11 XIS P1 P1 P 0 1 N N N 129.844 31.818 67.325 -1.074 -0.030 1.343 P1 XIS 12 XIS C10 C10 C 0 1 Y N N 133.607 32.964 69.960 -2.737 -3.575 -1.036 C10 XIS 13 XIS C11 C11 C 0 1 Y N N 132.517 32.306 70.509 -3.568 -2.862 -0.191 C11 XIS 14 XIS C12 C12 C 0 1 Y N N 131.402 31.963 69.720 -3.071 -1.795 0.530 C12 XIS 15 XIS C13 C13 C 0 1 Y N N 130.139 32.022 65.538 0.663 -0.007 0.821 C13 XIS 16 XIS C14 C14 C 0 1 Y N N 131.419 31.976 64.975 1.030 0.654 -0.354 C14 XIS 17 XIS C15 C15 C 0 1 Y N N 131.617 32.139 63.621 2.336 0.672 -0.749 C15 XIS 18 XIS C16 C16 C 0 1 Y N N 130.540 32.338 62.771 3.309 0.027 0.025 C16 XIS 19 XIS C17 C17 C 0 1 Y N N 129.246 32.374 63.305 2.940 -0.635 1.203 C17 XIS 20 XIS C18 C18 C 0 1 Y N N 129.051 32.205 64.672 1.633 -0.646 1.597 C18 XIS 21 XIS C19 C19 C 0 1 N N N 130.804 32.509 61.318 4.717 0.041 -0.401 C19 XIS 22 XIS H1 H1 H 0 1 N N N 129.004 32.635 70.041 -2.198 0.242 -1.331 H1 XIS 23 XIS H2 H2 H 0 1 N N N 127.555 34.425 70.937 -3.136 2.161 -2.553 H2 XIS 24 XIS H3 H3 H 0 1 N N N 126.400 35.979 69.387 -3.227 4.377 -1.487 H3 XIS 25 XIS H4 H4 H 0 1 N N N 126.754 35.767 66.967 -2.381 4.684 0.803 H4 XIS 26 XIS H5 H5 H 0 1 N N N 128.221 34.011 66.068 -1.442 2.775 2.038 H5 XIS 27 XIS H6 H6 H 0 1 N N N 132.490 33.228 66.771 0.140 -1.883 -0.549 H6 XIS 28 XIS H7 H7 H 0 1 N N N 134.437 33.783 68.165 -0.761 -3.783 -1.826 H7 XIS 29 XIS H8 H8 H 0 1 N N N 131.941 32.594 59.911 6.009 0.659 -1.774 H8 XIS 30 XIS H9 H9 H 0 1 N N N 134.456 33.227 70.574 -3.130 -4.409 -1.599 H9 XIS 31 XIS H10 H10 H 0 1 N N N 132.523 32.052 71.559 -4.607 -3.140 -0.094 H10 XIS 32 XIS H11 H11 H 0 1 N N N 130.567 31.456 70.180 -3.720 -1.239 1.190 H11 XIS 33 XIS H12 H12 H 0 1 N N N 132.272 31.809 65.616 0.279 1.151 -0.951 H12 XIS 34 XIS H13 H13 H 0 1 N N N 132.619 32.112 63.219 2.619 1.183 -1.657 H13 XIS 35 XIS H14 H14 H 0 1 N N N 128.398 32.533 62.655 3.689 -1.132 1.801 H14 XIS 36 XIS H15 H15 H 0 1 N N N 128.048 32.215 65.072 1.348 -1.156 2.505 H15 XIS 37 # # 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 XIS O1 C19 DOUB N N 1 XIS O2 C19 SING N N 2 XIS C19 C16 SING N N 3 XIS C16 C17 DOUB Y N 4 XIS C16 C15 SING Y N 5 XIS C17 C18 SING Y N 6 XIS C15 C14 DOUB Y N 7 XIS C18 C13 DOUB Y N 8 XIS C14 C13 SING Y N 9 XIS C13 P1 SING N N 10 XIS C6 C5 DOUB Y N 11 XIS C6 C1 SING Y N 12 XIS P1 C1 SING N N 13 XIS P1 C7 SING N N 14 XIS C5 C4 SING Y N 15 XIS C8 C7 DOUB Y N 16 XIS C8 C9 SING Y N 17 XIS C1 C2 DOUB Y N 18 XIS C7 C12 SING Y N 19 XIS C9 C10 DOUB Y N 20 XIS C4 C3 DOUB Y N 21 XIS C2 C3 SING Y N 22 XIS C12 C11 DOUB Y N 23 XIS C10 C11 SING Y N 24 XIS C2 H1 SING N N 25 XIS C3 H2 SING N N 26 XIS C4 H3 SING N N 27 XIS C5 H4 SING N N 28 XIS C6 H5 SING N N 29 XIS C8 H6 SING N N 30 XIS C9 H7 SING N N 31 XIS O2 H8 SING N N 32 XIS C10 H9 SING N N 33 XIS C11 H10 SING N N 34 XIS C12 H11 SING N N 35 XIS C14 H12 SING N N 36 XIS C15 H13 SING N N 37 XIS C17 H14 SING N N 38 XIS C18 H15 SING N N 39 # # 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 XIS InChI InChI 1.03 "InChI=1S/C19H15O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H,20,21)" XIS InChIKey InChI 1.03 GXMHDTPYKRTARV-UHFFFAOYSA-N XIS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3" XIS SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3" XIS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(c2ccccc2)c3ccc(cc3)C(=O)O" XIS SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)P(c2ccccc2)c3ccc(cc3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id XIS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-diphenylphosphanylbenzoic 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 XIS "Create component" 2019-10-17 PDBJ XIS "Initial release" 2019-10-30 RCSB ##