data_6UU # _chem_comp.id 6UU _chem_comp.name "[2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N2 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-28 _chem_comp.pdbx_modified_date 2017-06-23 _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 240.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UU _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 5KMC _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 6UU C11 C1 C 0 1 Y N N -29.043 5.026 -30.040 -2.163 -0.018 0.285 C11 6UU 1 6UU C12 C2 C 0 1 Y N N -27.659 5.013 -30.037 -1.957 -1.367 0.578 C12 6UU 2 6UU C13 C3 C 0 1 Y N N -26.999 4.955 -31.263 -2.943 -2.276 0.315 C13 6UU 3 6UU C14 C4 C 0 1 Y N N -27.713 4.900 -32.463 -4.147 -1.869 -0.243 C14 6UU 4 6UU C15 C5 C 0 1 Y N N -29.109 4.910 -32.490 -4.371 -0.543 -0.540 C15 6UU 5 6UU P1 P1 P 0 1 N N N -31.055 3.288 -24.145 3.352 -0.257 -0.086 P1 6UU 6 6UU O2 O1 O 0 1 N N N -32.469 2.796 -24.388 4.714 -0.147 0.483 O2 6UU 7 6UU N4 N1 N 0 1 N N N -30.552 4.476 -25.288 2.420 1.044 0.432 N4 6UU 8 6UU C5 C6 C 0 1 N N N -30.744 4.277 -26.709 1.059 0.968 -0.114 C5 6UU 9 6UU C6 C7 C 0 1 N N N -29.745 5.134 -27.478 0.047 1.270 0.993 C6 6UU 10 6UU C7 C8 C 0 1 Y N N -30.041 5.072 -28.955 -1.350 1.192 0.432 C7 6UU 11 6UU C8 C9 C 0 1 Y N N -31.281 5.058 -29.593 -2.084 2.217 -0.028 C8 6UU 12 6UU N9 N2 N 0 1 Y N N -31.111 5.000 -30.948 -3.301 1.763 -0.457 N9 6UU 13 6UU C10 C10 C 0 1 Y N N -29.811 4.969 -31.293 -3.380 0.399 -0.285 C10 6UU 14 6UU O3 O2 O 0 1 N N N -30.663 3.732 -22.756 3.440 -0.247 -1.694 O3 6UU 15 6UU O1 O3 O 0 1 N Y N -30.050 1.871 -24.460 2.675 -1.632 0.405 O1 6UU 16 6UU H1 H1 H 0 1 N N N -27.106 5.047 -29.110 -1.023 -1.691 1.012 H1 6UU 17 6UU H2 H2 H 0 1 N N N -25.919 4.953 -31.286 -2.783 -3.320 0.541 H2 6UU 18 6UU H3 H3 H 0 1 N N N -27.170 4.848 -33.395 -4.916 -2.600 -0.446 H3 6UU 19 6UU H4 H4 H 0 1 N N N -29.637 4.872 -33.431 -5.311 -0.236 -0.974 H4 6UU 20 6UU H5 H5 H 0 1 N N N -29.570 4.605 -25.150 2.858 1.921 0.192 H5 6UU 21 6UU H6 H6 H 0 1 N N N -31.768 4.569 -26.986 0.948 1.698 -0.916 H6 6UU 22 6UU H7 H7 H 0 1 N N N -30.585 3.217 -26.956 0.880 -0.033 -0.507 H7 6UU 23 6UU H8 H8 H 0 1 N N N -28.727 4.760 -27.295 0.158 0.540 1.795 H8 6UU 24 6UU H9 H9 H 0 1 N N N -29.820 6.177 -27.135 0.225 2.271 1.385 H9 6UU 25 6UU H11 H11 H 0 1 N N N -32.236 5.089 -29.090 -1.762 3.247 -0.055 H11 6UU 26 6UU H12 H12 H 0 1 N N N -31.406 3.639 -22.172 3.964 -0.972 -2.064 H12 6UU 27 6UU H13 H13 H 0 1 N N N -30.603 1.138 -24.704 1.778 -1.771 0.070 H13 6UU 28 6UU H10 H10 H 0 1 N N N -31.864 4.983 -31.606 -4.003 2.319 -0.831 H10 6UU 29 # 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 6UU C15 C14 DOUB Y N 1 6UU C15 C10 SING Y N 2 6UU C14 C13 SING Y N 3 6UU C10 N9 SING Y N 4 6UU C10 C11 DOUB Y N 5 6UU C13 C12 DOUB Y N 6 6UU N9 C8 SING Y N 7 6UU C11 C12 SING Y N 8 6UU C11 C7 SING Y N 9 6UU C8 C7 DOUB Y N 10 6UU C7 C6 SING N N 11 6UU C6 C5 SING N N 12 6UU C5 N4 SING N N 13 6UU N4 P1 SING N N 14 6UU O2 P1 DOUB N N 15 6UU P1 O3 SING N N 16 6UU P1 O1 SING N N 17 6UU C12 H1 SING N N 18 6UU C13 H2 SING N N 19 6UU C14 H3 SING N N 20 6UU C15 H4 SING N N 21 6UU N4 H5 SING N N 22 6UU C5 H6 SING N N 23 6UU C5 H7 SING N N 24 6UU C6 H8 SING N N 25 6UU C6 H9 SING N N 26 6UU C8 H11 SING N N 27 6UU O3 H12 SING N N 28 6UU O1 H13 SING N N 29 6UU N9 H10 SING N N 30 # 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 6UU InChI InChI 1.03 "InChI=1S/C10H13N2O3P/c13-16(14,15)12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2,(H3,12,13,14,15)" 6UU InChIKey InChI 1.03 LZBMOXGGHSGOHA-UHFFFAOYSA-N 6UU SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)NCCc1c[nH]c2ccccc12" 6UU SMILES CACTVS 3.385 "O[P](O)(=O)NCCc1c[nH]c2ccccc12" 6UU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)O" 6UU SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)CCNP(=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 6UU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[2-(1~{H}-indol-3-yl)ethylamino]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 6UU "Create component" 2016-06-28 RCSB 6UU "Other modification" 2016-06-29 RCSB 6UU "Modify value order" 2016-07-05 RCSB 6UU "Initial release" 2017-06-28 RCSB #