data_6JB # _chem_comp.id 6JB _chem_comp.name "[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-14 _chem_comp.pdbx_modified_date 2016-08-18 _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 345.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JB _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 5JC1 _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 6JB C1 C1 C 0 1 N N N -0.209 14.224 21.389 -1.267 -1.446 0.720 C1 6JB 1 6JB C2 C2 C 0 1 N N R 0.929 14.168 20.349 -1.586 -0.050 0.181 C2 6JB 2 6JB C3 C3 C 0 1 N N N 2.133 13.354 20.886 -2.988 0.364 0.635 C3 6JB 3 6JB C4 C4 C 0 1 N N N 3.404 13.925 20.288 -3.370 1.660 -0.033 C4 6JB 4 6JB O7 O1 O 0 1 N N N 0.059 16.764 22.345 -1.843 -4.163 0.320 O7 6JB 5 6JB O8 O2 O 0 1 N N N -0.959 16.529 20.138 -3.615 -2.437 -0.183 O8 6JB 6 6JB C11 C5 C 0 1 N N N 3.519 12.076 18.613 -4.971 3.437 -0.494 C11 6JB 7 6JB C14 C6 C 0 1 N N N -0.162 12.158 19.097 0.823 0.609 0.161 C14 6JB 8 6JB C15 C7 C 0 1 N N N -0.608 11.657 17.697 1.849 1.610 0.697 C15 6JB 9 6JB C17 C8 C 0 1 Y N N 1.223 10.020 17.201 4.039 0.408 0.839 C17 6JB 10 6JB C18 C9 C 0 1 Y N N 1.037 11.954 15.797 3.635 1.831 -1.043 C18 6JB 11 6JB C19 C10 C 0 1 Y N N 2.327 9.593 16.464 5.291 0.094 0.332 C19 6JB 12 6JB C20 C11 C 0 1 Y N N 2.136 11.531 15.056 4.885 1.524 -1.549 C20 6JB 13 6JB C21 C12 C 0 1 Y N N 2.775 10.349 15.384 5.713 0.655 -0.865 C21 6JB 14 6JB P5 P1 P 0 1 N N N -0.862 15.928 21.499 -2.160 -2.695 -0.262 P5 6JB 15 6JB O6 O3 O 0 1 N N N -2.232 15.887 22.124 -1.683 -2.613 -1.798 O6 6JB 16 6JB N9 N1 N 0 1 N N N 4.005 13.348 19.204 -4.600 2.177 0.155 N9 6JB 17 6JB O10 O4 O 0 1 N N N 5.117 13.975 18.633 -5.533 1.503 0.980 O10 6JB 18 6JB O12 O5 O 0 1 N N N 3.827 14.973 20.741 -2.570 2.237 -0.739 O12 6JB 19 6JB C13 C13 C 0 1 N N N 0.425 13.596 18.979 -0.560 0.951 0.716 C13 6JB 20 6JB C16 C14 C 0 1 Y N N 0.591 11.196 16.879 3.213 1.273 0.149 C16 6JB 21 6JB O22 O6 O 0 1 N N N 2.988 8.372 16.783 6.104 -0.762 1.006 O22 6JB 22 6JB C23 C15 C 0 1 N N N 2.721 7.658 18.026 7.379 -1.039 0.424 C23 6JB 23 6JB H1 H1 H 0 1 N N N -1.017 13.542 21.084 -0.194 -1.626 0.648 H1 6JB 24 6JB H2 H2 H 0 1 N N N 0.179 13.917 22.372 -1.578 -1.513 1.762 H2 6JB 25 6JB H3 H3 H 0 1 N N N 1.273 15.198 20.171 -1.546 -0.063 -0.909 H3 6JB 26 6JB H4 H4 H 0 1 N N N 2.027 12.299 20.594 -3.703 -0.412 0.359 H4 6JB 27 6JB H5 H5 H 0 1 N N N 2.172 13.429 21.983 -2.994 0.496 1.717 H5 6JB 28 6JB H6 H6 H 0 1 N N N 0.383 17.496 21.833 -2.286 -4.879 -0.155 H6 6JB 29 6JB H7 H7 H 0 1 N N N 2.645 11.720 19.177 -4.131 3.804 -1.083 H7 6JB 30 6JB H8 H8 H 0 1 N N N 3.235 12.244 17.564 -5.828 3.270 -1.147 H8 6JB 31 6JB H9 H9 H 0 1 N N N 4.318 11.321 18.660 -5.232 4.174 0.266 H9 6JB 32 6JB H10 H10 H 0 1 N N N -1.029 12.172 19.774 0.801 0.660 -0.928 H10 6JB 33 6JB H11 H11 H 0 1 N N N 0.606 11.482 19.499 1.102 -0.398 0.472 H11 6JB 34 6JB H12 H12 H 0 1 N N N -1.114 12.476 17.165 1.571 2.617 0.386 H12 6JB 35 6JB H13 H13 H 0 1 N N N -1.305 10.815 17.821 1.872 1.559 1.785 H13 6JB 36 6JB H14 H14 H 0 1 N N N 0.864 9.424 18.027 3.709 -0.028 1.771 H14 6JB 37 6JB H15 H15 H 0 1 N N N 0.529 12.870 15.534 2.987 2.508 -1.581 H15 6JB 38 6JB H16 H16 H 0 1 N N N 2.490 12.125 14.226 5.212 1.961 -2.481 H16 6JB 39 6JB H17 H17 H 0 1 N N N 3.621 10.013 14.803 6.687 0.412 -1.262 H17 6JB 40 6JB H18 H18 H 0 1 N N N -2.867 16.252 21.520 -0.738 -2.772 -1.925 H18 6JB 41 6JB H19 H19 H 0 1 N N N 5.311 14.773 19.110 -5.198 0.682 1.364 H19 6JB 42 6JB H20 H20 H 0 1 N N N 1.271 13.572 18.277 -0.839 1.958 0.405 H20 6JB 43 6JB H21 H21 H 0 1 N N N -0.358 14.263 18.588 -0.538 0.900 1.805 H21 6JB 44 6JB H22 H22 H 0 1 N N N 3.337 6.747 18.066 7.240 -1.484 -0.562 H22 6JB 45 6JB H23 H23 H 0 1 N N N 2.968 8.305 18.881 7.945 -0.112 0.328 H23 6JB 46 6JB H24 H24 H 0 1 N N N 1.657 7.383 18.070 7.926 -1.734 1.062 H24 6JB 47 # 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 6JB C20 C21 DOUB Y N 1 6JB C20 C18 SING Y N 2 6JB C21 C19 SING Y N 3 6JB C18 C16 DOUB Y N 4 6JB C19 O22 SING N N 5 6JB C19 C17 DOUB Y N 6 6JB O22 C23 SING N N 7 6JB C16 C17 SING Y N 8 6JB C16 C15 SING N N 9 6JB C15 C14 SING N N 10 6JB C11 N9 SING N N 11 6JB O10 N9 SING N N 12 6JB C13 C14 SING N N 13 6JB C13 C2 SING N N 14 6JB N9 C4 SING N N 15 6JB O8 P5 DOUB N N 16 6JB C4 O12 DOUB N N 17 6JB C4 C3 SING N N 18 6JB C2 C3 SING N N 19 6JB C2 C1 SING N N 20 6JB C1 P5 SING N N 21 6JB P5 O6 SING N N 22 6JB P5 O7 SING N N 23 6JB C1 H1 SING N N 24 6JB C1 H2 SING N N 25 6JB C2 H3 SING N N 26 6JB C3 H4 SING N N 27 6JB C3 H5 SING N N 28 6JB O7 H6 SING N N 29 6JB C11 H7 SING N N 30 6JB C11 H8 SING N N 31 6JB C11 H9 SING N N 32 6JB C14 H10 SING N N 33 6JB C14 H11 SING N N 34 6JB C15 H12 SING N N 35 6JB C15 H13 SING N N 36 6JB C17 H14 SING N N 37 6JB C18 H15 SING N N 38 6JB C20 H16 SING N N 39 6JB C21 H17 SING N N 40 6JB O6 H18 SING N N 41 6JB O10 H19 SING N N 42 6JB C13 H20 SING N N 43 6JB C13 H21 SING N N 44 6JB C23 H22 SING N N 45 6JB C23 H23 SING N N 46 6JB C23 H24 SING N N 47 # 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 6JB SMILES ACDLabs 12.01 "C(P(O)(=O)O)C(CC(=O)N(C)O)CCCc1cc(OC)ccc1" 6JB InChI InChI 1.03 "InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)7-3-5-12-6-4-8-14(9-12)22-2/h4,6,8-9,13,18H,3,5,7,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1" 6JB InChIKey InChI 1.03 OCDQDBAFBVPPGL-CYBMUJFWSA-N 6JB SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)c1" 6JB SMILES CACTVS 3.385 "COc1cccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)c1" 6JB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C(=O)C[C@@H](CCCc1cccc(c1)OC)CP(=O)(O)O)O" 6JB SMILES "OpenEye OEToolkits" 2.0.4 "CN(C(=O)CC(CCCc1cccc(c1)OC)CP(=O)(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 6JB "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid" 6JB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R})-5-(3-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]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 6JB "Create component" 2016-04-14 EBI 6JB "Initial release" 2016-08-23 RCSB #