data_9VH # _chem_comp.id 9VH _chem_comp.name "[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 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 2017-07-18 _chem_comp.pdbx_modified_date 2018-08-03 _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 211.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VH _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 5OHT _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 9VH O1 O1 O 0 1 N N N 20.078 -93.694 14.127 -3.492 -0.751 0.671 O1 9VH 1 9VH S1 S1 S 0 1 N N N 20.727 -93.626 12.859 -2.384 -0.015 -0.068 S1 9VH 2 9VH O2 O2 O 0 1 N N N 21.899 -94.377 12.598 -2.585 -0.358 -1.432 O2 9VH 3 9VH O3 O3 O 0 1 N N N 21.116 -92.208 12.567 -2.501 1.330 0.374 O3 9VH 4 9VH C1 C1 C 0 1 N N N 19.585 -94.084 11.569 -0.851 -0.758 0.556 C1 9VH 5 9VH C2 C2 C 0 1 N N S 18.194 -93.423 11.599 0.350 -0.094 -0.120 C2 9VH 6 9VH C3 C3 C 0 1 N N N 18.248 -91.920 11.372 0.419 1.378 0.293 C3 9VH 7 9VH N1 N1 N 0 1 N N N 17.737 -91.377 10.098 1.584 2.010 -0.339 N1 9VH 8 9VH C4 C4 C 0 1 N N N 16.363 -91.810 9.798 2.835 1.378 0.100 C4 9VH 9 9VH C5 C5 C 0 1 N N R 15.959 -93.144 10.437 2.838 -0.094 -0.319 C5 9VH 10 9VH O4 O4 O 0 1 N N N 15.009 -93.813 9.633 4.046 -0.714 0.126 O4 9VH 11 9VH C6 C6 C 0 1 N N R 17.154 -94.068 10.667 1.637 -0.803 0.313 C6 9VH 12 9VH O5 O5 O 0 1 N N N 16.668 -95.270 11.269 1.603 -2.164 -0.120 O5 9VH 13 9VH H1 H1 H 0 1 N N N 19.437 -95.172 11.628 -0.789 -0.611 1.634 H1 9VH 14 9VH H2 H2 H 0 1 N N N 20.053 -93.830 10.606 -0.849 -1.826 0.335 H2 9VH 15 9VH H3 H3 H 0 1 N N N 17.814 -93.565 12.621 0.243 -0.164 -1.202 H3 9VH 16 9VH H4 H4 H 0 1 N N N 19.303 -91.618 11.453 -0.489 1.888 -0.027 H4 9VH 17 9VH H5 H5 H 0 1 N N N 17.669 -91.449 12.180 0.512 1.447 1.377 H5 9VH 18 9VH H6 H6 H 0 1 N N N 18.336 -91.683 9.358 1.598 3.003 -0.159 H6 9VH 19 9VH H8 H8 H 0 1 N N N 15.672 -91.034 10.159 3.681 1.888 -0.361 H8 9VH 20 9VH H9 H9 H 0 1 N N N 16.265 -91.909 8.707 2.916 1.447 1.184 H9 9VH 21 9VH H10 H10 H 0 1 N N N 15.513 -92.923 11.418 2.770 -0.164 -1.405 H10 9VH 22 9VH H11 H11 H 0 1 N N N 14.770 -94.636 10.043 4.849 -0.314 -0.234 H11 9VH 23 9VH H12 H12 H 0 1 N N N 17.629 -94.288 9.700 1.724 -0.768 1.400 H12 9VH 24 9VH H13 H13 H 0 1 N N N 17.394 -95.863 11.423 2.391 -2.672 0.118 H13 9VH 25 9VH H14 H14 H 0 1 N N N 20.035 -92.825 14.508 -4.383 -0.458 0.438 H14 9VH 26 # 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 9VH O4 C5 SING N N 1 9VH C4 N1 SING N N 2 9VH C4 C5 SING N N 3 9VH N1 C3 SING N N 4 9VH C5 C6 SING N N 5 9VH C6 O5 SING N N 6 9VH C6 C2 SING N N 7 9VH C3 C2 SING N N 8 9VH C1 C2 SING N N 9 9VH C1 S1 SING N N 10 9VH O3 S1 DOUB N N 11 9VH O2 S1 DOUB N N 12 9VH S1 O1 SING N N 13 9VH C1 H1 SING N N 14 9VH C1 H2 SING N N 15 9VH C2 H3 SING N N 16 9VH C3 H4 SING N N 17 9VH C3 H5 SING N N 18 9VH N1 H6 SING N N 19 9VH C4 H8 SING N N 20 9VH C4 H9 SING N N 21 9VH C5 H10 SING N N 22 9VH O4 H11 SING N N 23 9VH C6 H12 SING N N 24 9VH O5 H13 SING N N 25 9VH O1 H14 SING N N 26 # 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 9VH InChI InChI 1.03 "InChI=1S/C6H13NO5S/c8-5-2-7-1-4(6(5)9)3-13(10,11)12/h4-9H,1-3H2,(H,10,11,12)/t4-,5-,6-/m1/s1" 9VH InChIKey InChI 1.03 RCSXCFCCYYFFCY-HSUXUTPPSA-N 9VH SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CNC[C@H](C[S](O)(=O)=O)[C@H]1O" 9VH SMILES CACTVS 3.385 "O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O" 9VH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H](CN1)O)O)CS(=O)(=O)O" 9VH SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(CN1)O)O)CS(=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 9VH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic 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 9VH "Create component" 2017-07-18 EBI 9VH "Initial release" 2018-08-08 RCSB #