data_KVH # _chem_comp.id KVH _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-29 _chem_comp.pdbx_modified_date 2020-02-14 _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 373.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVH _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 6S4R _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 KVH C8 C1 C 0 1 Y N N 37.583 25.768 33.327 -4.787 -0.015 0.106 C8 KVH 1 KVH C7 C2 C 0 1 Y N N 37.387 25.245 32.047 -3.612 -0.781 0.100 C7 KVH 2 KVH C9 C3 C 0 1 Y N N 36.498 25.855 34.212 -4.700 1.398 0.015 C9 KVH 3 KVH C10 C4 C 0 1 Y N N 35.226 25.426 33.812 -3.438 2.014 -0.076 C10 KVH 4 KVH C11 C5 C 0 1 Y N N 35.034 24.916 32.532 -2.312 1.256 -0.075 C11 KVH 5 KVH C12 C6 C 0 1 Y N N 38.854 26.199 33.726 -6.052 -0.623 0.196 C12 KVH 6 KVH C13 C7 C 0 1 Y N N 39.049 26.714 35.007 -7.173 0.149 0.194 C13 KVH 7 KVH C1 C8 C 0 1 Y N N 34.875 23.426 28.616 1.052 -1.333 -0.069 C1 KVH 8 KVH C14 C9 C 0 1 Y N N 37.964 26.795 35.890 -7.087 1.537 0.104 C14 KVH 9 KVH C15 C10 C 0 1 Y N N 36.693 26.369 35.497 -5.880 2.161 0.016 C15 KVH 10 KVH C6 C11 C 0 1 Y N N 36.106 24.822 31.636 -2.386 -0.146 0.010 C6 KVH 11 KVH C4 C12 C 0 1 Y N N 35.917 24.304 30.410 -1.143 -0.947 0.003 C4 KVH 12 KVH C2 C13 C 0 1 Y N N 36.136 23.372 28.179 0.699 -2.619 0.022 C2 KVH 13 KVH N5 N1 N 0 1 Y N N 34.740 23.926 29.862 0.065 -0.467 -0.077 N5 KVH 14 KVH S3 S1 S 0 1 Y N N 37.160 23.963 29.340 -1.059 -2.704 0.102 S3 KVH 15 KVH "C1'" C14 C 0 1 N N S 33.691 22.916 27.756 2.494 -0.902 -0.150 "C1'" KVH 16 KVH "O5'" O1 O 0 1 N N N 33.535 21.511 28.014 2.835 -0.154 1.019 "O5'" KVH 17 KVH "C5'" C15 C 0 1 N N R 32.379 20.974 27.368 4.195 0.283 1.056 "C5'" KVH 18 KVH "C6'" C16 C 0 1 N N N 32.261 19.506 27.805 4.451 1.045 2.358 "C6'" KVH 19 KVH "O6'" O2 O 0 1 N N N 33.233 18.685 27.141 4.310 0.154 3.466 "O6'" KVH 20 KVH "C4'" C17 C 0 1 N N S 32.491 21.096 25.809 4.466 1.204 -0.136 "C4'" KVH 21 KVH "O4'" O3 O 0 1 N N N 31.287 20.622 25.142 5.840 1.598 -0.133 "O4'" KVH 22 KVH "C3'" C18 C 0 1 N N R 32.750 22.535 25.390 4.150 0.454 -1.434 "C3'" KVH 23 KVH "O3'" O4 O 0 1 N N N 33.025 22.529 23.975 4.330 1.330 -2.549 "O3'" KVH 24 KVH "C2'" C19 C 0 1 N N R 33.932 23.125 26.225 2.697 -0.029 -1.391 "C2'" KVH 25 KVH "O2'" O5 O 0 1 N N N 34.120 24.523 25.946 2.413 -0.793 -2.565 "O2'" KVH 26 KVH H1 H1 H 0 1 N N N 38.222 25.164 31.367 -3.664 -1.858 0.165 H1 KVH 27 KVH H2 H2 H 0 1 N N N 34.394 25.491 34.498 -3.366 3.089 -0.146 H2 KVH 28 KVH H3 H3 H 0 1 N N N 34.051 24.590 32.227 -1.347 1.736 -0.145 H3 KVH 29 KVH H4 H4 H 0 1 N N N 39.685 26.132 33.040 -6.133 -1.698 0.266 H4 KVH 30 KVH H5 H5 H 0 1 N N N 40.028 27.048 35.316 -8.143 -0.321 0.262 H5 KVH 31 KVH H6 H6 H 0 1 N N N 38.112 27.191 36.884 -7.992 2.126 0.104 H6 KVH 32 KVH H7 H7 H 0 1 N N N 35.863 26.437 36.185 -5.830 3.237 -0.053 H7 KVH 33 KVH H8 H8 H 0 1 N N N 36.443 22.999 27.213 1.375 -3.461 0.041 H8 KVH 34 KVH H9 H9 H 0 1 N N N 32.781 23.462 28.046 3.133 -1.783 -0.217 H9 KVH 35 KVH H10 H10 H 0 1 N N N 31.477 21.513 27.694 4.856 -0.582 1.005 H10 KVH 36 KVH H11 H11 H 0 1 N N N 31.254 19.139 27.559 5.461 1.454 2.347 H11 KVH 37 KVH H12 H12 H 0 1 N N N 32.420 19.442 28.892 3.730 1.857 2.451 H12 KVH 38 KVH H13 H13 H 0 1 N N N 33.138 17.785 27.429 4.458 0.570 4.327 H13 KVH 39 KVH H14 H14 H 0 1 N N N 33.346 20.484 25.486 3.834 2.089 -0.064 H14 KVH 40 KVH H15 H15 H 0 1 N N N 31.116 19.723 25.397 6.083 2.184 -0.863 H15 KVH 41 KVH H16 H16 H 0 1 N N N 31.849 23.133 25.595 4.817 -0.403 -1.531 H16 KVH 42 KVH H17 H17 H 0 1 N N N 33.192 23.417 23.681 4.147 0.919 -3.405 H17 KVH 43 KVH H18 H18 H 0 1 N N N 34.843 22.573 25.951 2.029 0.831 -1.344 H18 KVH 44 KVH H19 H19 H 0 1 N N N 34.843 24.856 26.465 2.526 -0.302 -3.390 H19 KVH 45 # # 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 KVH "O3'" "C3'" SING N N 1 KVH "O4'" "C4'" SING N N 2 KVH "C3'" "C4'" SING N N 3 KVH "C3'" "C2'" SING N N 4 KVH "C4'" "C5'" SING N N 5 KVH "O2'" "C2'" SING N N 6 KVH "C2'" "C1'" SING N N 7 KVH "O6'" "C6'" SING N N 8 KVH "C5'" "C6'" SING N N 9 KVH "C5'" "O5'" SING N N 10 KVH "C1'" "O5'" SING N N 11 KVH "C1'" C1 SING N N 12 KVH C2 C1 DOUB Y N 13 KVH C2 S3 SING Y N 14 KVH C1 N5 SING Y N 15 KVH S3 C4 SING Y N 16 KVH N5 C4 DOUB Y N 17 KVH C4 C6 SING N N 18 KVH C6 C7 DOUB Y N 19 KVH C6 C11 SING Y N 20 KVH C7 C8 SING Y N 21 KVH C11 C10 DOUB Y N 22 KVH C8 C12 DOUB Y N 23 KVH C8 C9 SING Y N 24 KVH C12 C13 SING Y N 25 KVH C10 C9 SING Y N 26 KVH C9 C15 DOUB Y N 27 KVH C13 C14 DOUB Y N 28 KVH C15 C14 SING Y N 29 KVH C7 H1 SING N N 30 KVH C10 H2 SING N N 31 KVH C11 H3 SING N N 32 KVH C12 H4 SING N N 33 KVH C13 H5 SING N N 34 KVH C14 H6 SING N N 35 KVH C15 H7 SING N N 36 KVH C2 H8 SING N N 37 KVH "C1'" H9 SING N N 38 KVH "C5'" H10 SING N N 39 KVH "C6'" H11 SING N N 40 KVH "C6'" H12 SING N N 41 KVH "O6'" H13 SING N N 42 KVH "C4'" H14 SING N N 43 KVH "O4'" H15 SING N N 44 KVH "C3'" H16 SING N N 45 KVH "O3'" H17 SING N N 46 KVH "C2'" H18 SING N N 47 KVH "O2'" H19 SING N N 48 # # 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 KVH InChI InChI 1.03 "InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)13-9-26-19(20-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18+/m1/s1" KVH InChIKey InChI 1.03 FZKCJLOBYMCTSR-SFFUCWETSA-N KVH SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3ccc4ccccc4c3" KVH SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c3" KVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O" KVH SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2cc(ccc2c1)c3nc(cs3)C4C(C(C(C(O4)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KVH _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 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KVH "Create component" 2019-06-29 EBI KVH "Initial release" 2020-02-19 RCSB ##