data_94D # _chem_comp.id 94D _chem_comp.name "{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N2 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 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 302.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94D _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 5PZU _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 94D C7 C1 C 0 1 Y N N 18.233 60.181 17.090 -0.150 1.112 -0.209 C7 94D 1 94D C9 C2 C 0 1 Y N N 16.292 60.537 16.176 2.031 0.872 -0.121 C9 94D 2 94D C10 C3 C 0 1 Y N N 17.107 61.514 15.729 1.798 2.148 -0.480 C10 94D 3 94D C3 C4 C 0 1 Y N N 19.101 59.398 17.946 -1.595 0.810 -0.137 C3 94D 4 94D C1 C5 C 0 1 Y N N 19.391 57.822 19.479 -3.731 1.323 0.304 C1 94D 5 94D C4 C6 C 0 1 Y N N 20.469 59.453 18.002 -2.099 -0.389 -0.486 C4 94D 6 94D C11 C7 C 0 1 Y N N 18.370 61.281 16.316 0.399 2.312 -0.537 C11 94D 7 94D C15 C8 C 0 1 N N N 22.221 58.667 15.581 0.037 -3.559 -0.295 C15 94D 8 94D C14 C9 C 0 1 N N N 22.640 59.651 16.646 -0.872 -2.432 0.199 C14 94D 9 94D C13 C10 C 0 1 N N N 21.420 60.351 17.229 -1.306 -1.569 -0.987 C13 94D 10 94D C16 C11 C 0 1 N N N 23.634 60.672 16.073 -2.108 -3.032 0.873 C16 94D 11 94D N2 N1 N 0 1 Y N N 18.496 58.469 18.780 -2.491 1.703 0.283 N2 94D 12 94D N6 N2 N 0 1 N N N 19.086 56.880 20.384 -4.800 2.106 0.707 N6 94D 13 94D O17 O1 O 0 1 N N N 14.175 59.314 16.986 4.516 0.990 1.161 O17 94D 14 94D O18 O2 O 0 1 N N N 13.652 61.536 16.010 3.493 -1.381 0.667 O18 94D 15 94D O19 O3 O 0 1 N N N 14.395 59.434 14.474 4.378 0.082 -1.190 O19 94D 16 94D O8 O4 O 0 1 Y N N 16.957 59.715 17.003 0.852 0.248 0.044 O8 94D 17 94D P12 P1 P 0 1 N N N 14.450 60.201 15.810 3.666 0.119 0.107 P12 94D 18 94D S5 S1 S 0 1 Y N N 21.032 58.284 19.165 -3.845 -0.342 -0.257 S5 94D 19 94D H1 H1 H 0 1 N N N 16.845 62.316 15.055 2.542 2.904 -0.685 H1 94D 20 94D H2 H2 H 0 1 N N N 19.267 61.865 16.175 -0.134 3.216 -0.792 H2 94D 21 94D H3 H3 H 0 1 N N N 21.510 57.944 16.008 0.917 -3.132 -0.775 H3 94D 22 94D H4 H4 H 0 1 N N N 21.741 59.207 14.752 0.346 -4.174 0.550 H4 94D 23 94D H5 H5 H 0 1 N N N 23.107 58.133 15.207 -0.506 -4.174 -1.013 H5 94D 24 94D H6 H6 H 0 1 N N N 23.142 59.099 17.454 -0.330 -1.817 0.918 H6 94D 25 94D H7 H7 H 0 1 N N N 21.773 61.140 17.910 -1.923 -2.162 -1.661 H7 94D 26 94D H8 H8 H 0 1 N N N 20.860 60.806 16.399 -0.424 -1.213 -1.520 H8 94D 27 94D H9 H9 H 0 1 N N N 23.928 61.380 16.861 -2.755 -2.229 1.225 H9 94D 28 94D H10 H10 H 0 1 N N N 24.526 60.146 15.701 -2.650 -3.647 0.155 H10 94D 29 94D H11 H11 H 0 1 N N N 23.160 61.221 15.246 -1.799 -3.647 1.718 H11 94D 30 94D H12 H12 H 0 1 N N N 18.093 56.766 20.426 -4.650 3.016 1.005 H12 94D 31 94D H13 H13 H 0 1 N N N 19.510 56.014 20.119 -5.700 1.743 0.692 H13 94D 32 94D H14 H14 H 0 1 N N N 14.015 58.428 16.684 4.108 1.057 2.035 H14 94D 33 94D H15 H15 H 0 1 N N N 13.179 61.745 15.213 4.329 -1.845 0.812 H15 94D 34 # 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 94D O19 P12 DOUB N N 1 94D C15 C14 SING N N 2 94D C10 C9 DOUB Y N 3 94D C10 C11 SING Y N 4 94D P12 O18 SING N N 5 94D P12 C9 SING N N 6 94D P12 O17 SING N N 7 94D C16 C14 SING N N 8 94D C9 O8 SING Y N 9 94D C11 C7 DOUB Y N 10 94D C14 C13 SING N N 11 94D O8 C7 SING Y N 12 94D C7 C3 SING N N 13 94D C13 C4 SING N N 14 94D C3 C4 DOUB Y N 15 94D C3 N2 SING Y N 16 94D C4 S5 SING Y N 17 94D N2 C1 DOUB Y N 18 94D S5 C1 SING Y N 19 94D C1 N6 SING N N 20 94D C10 H1 SING N N 21 94D C11 H2 SING N N 22 94D C15 H3 SING N N 23 94D C15 H4 SING N N 24 94D C15 H5 SING N N 25 94D C14 H6 SING N N 26 94D C13 H7 SING N N 27 94D C13 H8 SING N N 28 94D C16 H9 SING N N 29 94D C16 H10 SING N N 30 94D C16 H11 SING N N 31 94D N6 H12 SING N N 32 94D N6 H13 SING N N 33 94D O17 H14 SING N N 34 94D O18 H15 SING N N 35 # 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 94D SMILES ACDLabs 12.01 "c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O" 94D InChI InChI 1.03 "InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)" 94D InChIKey InChI 1.03 XJMYIJPPDSZOPN-UHFFFAOYSA-N 94D SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O" 94D SMILES CACTVS 3.385 "CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O" 94D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O" 94D SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1c(nc(s1)N)c2ccc(o2)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 94D "SYSTEMATIC NAME" ACDLabs 12.01 "{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid" 94D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[5-[2-azanyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-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 94D "Create component" 2017-04-03 RCSB 94D "Initial release" 2019-01-09 RCSB #