data_RPQ # _chem_comp.id RPQ _chem_comp.name "D-rhamnopyranose tetrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-03-17 _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 186.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPQ _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 5MQM _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 RPQ O3 O1 O 0 1 N N N 35.005 28.444 29.253 2.694 1.169 0.358 O3 RPQ 1 RPQ C3 C1 C 0 1 N N R 35.642 28.239 30.522 1.416 0.578 0.606 C3 RPQ 2 RPQ C4 C2 C 0 1 N N S 34.967 27.039 31.234 1.296 -0.730 -0.181 C4 RPQ 3 RPQ O4 O2 O 0 1 N N N 35.608 25.825 30.794 2.441 -1.546 0.073 O4 RPQ 4 RPQ C2 C3 C 0 1 N N S 35.677 29.580 31.282 0.310 1.541 0.156 C2 RPQ 5 RPQ O2 O3 O 0 1 N N N 35.292 30.688 30.463 0.591 2.017 -1.162 O2 RPQ 6 RPQ C1 C4 C 0 1 Y N N 34.781 29.558 32.449 -0.997 0.790 0.158 C1 RPQ 7 RPQ N20 N1 N 0 1 Y N N 34.120 30.593 33.027 -2.208 1.268 0.117 N20 RPQ 8 RPQ N2 N2 N 0 1 Y N N 33.426 29.993 34.081 -3.026 0.270 0.139 N2 RPQ 9 RPQ N1 N3 N 0 1 Y N N 33.632 28.614 34.183 -2.358 -0.833 0.191 N1 RPQ 10 RPQ N5 N4 N 0 1 Y N N 34.509 28.435 33.094 -1.105 -0.553 0.204 N5 RPQ 11 RPQ C5 C5 C 0 1 N N S 35.009 27.095 32.768 0.031 -1.477 0.255 C5 RPQ 12 RPQ C6 C6 C 0 1 N N N 34.182 26.019 33.469 -0.222 -2.653 -0.690 C6 RPQ 13 RPQ H1 H1 H 0 1 N N N 35.412 29.178 28.809 2.839 2.003 0.826 H1 RPQ 14 RPQ H2 H2 H 0 1 N N N 36.687 27.950 30.337 1.311 0.373 1.672 H2 RPQ 15 RPQ H3 H3 H 0 1 N N N 33.911 27.019 30.926 1.237 -0.509 -1.247 H3 RPQ 16 RPQ H4 H4 H 0 1 N N N 35.204 25.080 31.223 3.280 -1.136 -0.181 H4 RPQ 17 RPQ H5 H5 H 0 1 N N N 36.707 29.736 31.636 0.251 2.383 0.846 H5 RPQ 18 RPQ H6 H6 H 0 1 N N N 35.329 31.488 30.974 -0.071 2.631 -1.508 H6 RPQ 19 RPQ H7 H7 H 0 1 N N N 36.056 27.004 33.094 0.156 -1.845 1.274 H7 RPQ 20 RPQ H8 H8 H 0 1 N N N 34.273 26.138 34.559 0.629 -3.334 -0.659 H8 RPQ 21 RPQ H9 H9 H 0 1 N N N 33.126 26.119 33.176 -1.122 -3.183 -0.378 H9 RPQ 22 RPQ H10 H10 H 0 1 N N N 34.551 25.025 33.177 -0.353 -2.281 -1.706 H10 RPQ 23 # 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 RPQ O3 C3 SING N N 1 RPQ O2 C2 SING N N 2 RPQ C3 C4 SING N N 3 RPQ C3 C2 SING N N 4 RPQ O4 C4 SING N N 5 RPQ C4 C5 SING N N 6 RPQ C2 C1 SING N N 7 RPQ C1 N20 DOUB Y N 8 RPQ C1 N5 SING Y N 9 RPQ C5 N5 SING N N 10 RPQ C5 C6 SING N N 11 RPQ N20 N2 SING Y N 12 RPQ N5 N1 SING Y N 13 RPQ N2 N1 DOUB Y N 14 RPQ O3 H1 SING N N 15 RPQ C3 H2 SING N N 16 RPQ C4 H3 SING N N 17 RPQ O4 H4 SING N N 18 RPQ C2 H5 SING N N 19 RPQ O2 H6 SING N N 20 RPQ C5 H7 SING N N 21 RPQ C6 H8 SING N N 22 RPQ C6 H9 SING N N 23 RPQ C6 H10 SING N N 24 # 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 RPQ InChI InChI 1.03 "InChI=1S/C6H10N4O3/c1-2-3(11)4(12)5(13)6-7-8-9-10(2)6/h2-5,11-13H,1H3/t2-,3-,4+,5+/m0/s1" RPQ InChIKey InChI 1.03 RGTARVZVTUMUSY-QMKXCQHVSA-N RPQ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nnnn12" RPQ SMILES CACTVS 3.385 "C[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12" RPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]([C@H]([C@H](c2n1nnn2)O)O)O" RPQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(c2n1nnn2)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 RPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S},6~{S},7~{R},8~{S})-5-methyl-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-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 RPQ "Create component" 2016-12-20 EBI RPQ "Initial release" 2017-03-22 RCSB #