data_DV1 # _chem_comp.id DV1 _chem_comp.name "(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Propyleneaminothiazoline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 260.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV1 _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 5FL1 _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 DV1 O1 O3 O 0 1 N N N 30.625 49.766 247.888 1.483 2.979 -0.129 O3 DV1 1 DV1 C1 C9 C 0 1 N N R 29.410 50.502 247.724 1.278 1.567 -0.217 C9 DV1 2 DV1 C2 C C 0 1 N N S 28.444 50.168 248.854 2.633 0.870 -0.241 C DV1 3 DV1 O2 O O 0 1 N N N 28.170 48.766 248.835 3.354 1.258 -1.411 O DV1 4 DV1 C3 C8 C 0 1 N N R 29.703 51.994 247.692 0.424 1.119 0.958 C8 DV1 5 DV1 C4 C3 C 0 1 N N R 28.419 52.824 247.745 0.565 -0.356 1.308 C3 DV1 6 DV1 O3 O2 O 0 1 N N N 27.442 52.337 248.682 1.758 -0.998 0.966 O2 DV1 7 DV1 C5 C1 C 0 1 N N R 27.167 50.937 248.631 2.390 -0.645 -0.260 C1 DV1 8 DV1 C6 C2 C 0 1 N N N 26.137 50.565 249.706 3.724 -1.382 -0.386 C2 DV1 9 DV1 O4 O1 O 0 1 N N N 26.650 50.911 250.997 3.483 -2.784 -0.520 O1 DV1 10 DV1 N1 N1 N 0 1 N N N 30.271 52.299 246.364 -0.977 1.410 0.664 N1 DV1 11 DV1 C7 C4 C 0 1 N N N 29.434 52.616 245.460 -1.782 0.430 0.415 C4 DV1 12 DV1 S1 S S 0 1 N N N 27.884 52.852 246.048 -0.869 -1.091 0.452 S DV1 13 DV1 N2 N N 0 1 N N N 29.753 52.763 244.180 -3.129 0.547 0.163 N DV1 14 DV1 C8 C5 C 0 1 N N N 28.791 53.195 243.193 -3.931 -0.649 -0.105 C5 DV1 15 DV1 C9 C6 C 0 1 N N N 29.520 53.674 241.954 -5.364 -0.250 -0.348 C6 DV1 16 DV1 C10 C7 C 0 1 N N N 28.908 53.745 240.787 -5.968 -0.616 -1.451 C7 DV1 17 DV1 H1 H15 H 0 1 N N N 31.223 49.979 247.181 1.987 3.350 -0.866 H15 DV1 18 DV1 H2 H4 H 0 1 N N N 28.936 50.222 246.771 0.748 1.344 -1.143 H4 DV1 19 DV1 H3 H H 0 1 N N N 28.890 50.464 249.815 3.202 1.141 0.649 H DV1 20 DV1 H4 H5 H 0 1 N N N 27.568 48.551 249.538 4.227 0.849 -1.489 H5 DV1 21 DV1 H5 H3 H 0 1 N N N 30.389 52.279 248.503 0.707 1.707 1.832 H3 DV1 22 DV1 H6 H2 H 0 1 N N N 28.685 53.862 247.993 0.405 -0.473 2.380 H2 DV1 23 DV1 H7 H1 H 0 1 N N N 26.757 50.670 247.646 1.743 -0.904 -1.097 H1 DV1 24 DV1 H8 H6 H 0 1 N N N 25.202 51.114 249.524 4.258 -1.019 -1.265 H6 DV1 25 DV1 H9 H7 H 0 1 N N N 25.940 49.483 249.667 4.326 -1.200 0.505 H7 DV1 26 DV1 H10 H8 H 0 1 N N N 26.013 50.681 251.663 4.286 -3.315 -0.605 H8 DV1 27 DV1 H11 H9 H 0 1 N N N 30.690 52.568 243.890 -3.548 1.422 0.162 H9 DV1 28 DV1 H12 H10 H 0 1 N N N 28.133 52.354 242.929 -3.541 -1.158 -0.987 H10 DV1 29 DV1 H13 H11 H 0 1 N N N 28.187 54.017 243.604 -3.881 -1.320 0.752 H11 DV1 30 DV1 H14 H12 H 0 1 N N N 30.558 53.962 242.027 -5.892 0.338 0.387 H12 DV1 31 DV1 H15 H14 H 0 1 N N N 29.445 54.089 239.916 -5.439 -1.204 -2.187 H14 DV1 32 DV1 H16 H13 H 0 1 N N N 27.870 53.459 240.703 -6.995 -0.330 -1.625 H13 DV1 33 # # 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 DV1 O1 C1 SING N N 1 DV1 C1 C2 SING N N 2 DV1 C1 C3 SING N N 3 DV1 C2 O2 SING N N 4 DV1 C2 C5 SING N N 5 DV1 C3 C4 SING N N 6 DV1 C3 N1 SING N N 7 DV1 C4 O3 SING N N 8 DV1 C4 S1 SING N N 9 DV1 O3 C5 SING N N 10 DV1 C5 C6 SING N N 11 DV1 C6 O4 SING N N 12 DV1 N1 C7 DOUB N N 13 DV1 C7 S1 SING N N 14 DV1 C7 N2 SING N N 15 DV1 N2 C8 SING N N 16 DV1 C8 C9 SING N N 17 DV1 C9 C10 DOUB N N 18 DV1 O1 H1 SING N N 19 DV1 C1 H2 SING N N 20 DV1 C2 H3 SING N N 21 DV1 O2 H4 SING N N 22 DV1 C3 H5 SING N N 23 DV1 C4 H6 SING N N 24 DV1 C5 H7 SING N N 25 DV1 C6 H8 SING N N 26 DV1 C6 H9 SING N N 27 DV1 O4 H10 SING N N 28 DV1 N2 H11 SING N N 29 DV1 C8 H12 SING N N 30 DV1 C8 H13 SING N N 31 DV1 C9 H14 SING N N 32 DV1 C10 H15 SING N N 33 DV1 C10 H16 SING N N 34 # # 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 DV1 InChI InChI 1.03 "InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1" DV1 InChIKey InChI 1.03 RFYRJQYZBZAHNY-JGKVKWKGSA-N DV1 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C" DV1 SMILES CACTVS 3.385 "OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C" DV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O" DV1 SMILES "OpenEye OEToolkits" 1.7.6 "C=CCNC1=NC2C(C(C(OC2S1)CO)O)O" # _pdbx_chem_comp_identifier.comp_id DV1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DV1 "Create component" 2015-10-21 EBI DV1 "Initial release" 2016-08-31 RCSB DV1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DV1 _pdbx_chem_comp_synonyms.name Propyleneaminothiazoline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##