data_5VR # _chem_comp.id 5VR _chem_comp.name "[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-11 _chem_comp.pdbx_modified_date 2016-01-15 _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 324.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VR _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 5FA7 _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 5VR OAL O1 O 0 1 N N N 19.732 -5.919 -27.391 -5.295 -1.572 -0.044 OAL 5VR 1 5VR SAI S1 S 0 1 N N N 20.172 -5.607 -26.172 -5.166 -0.156 -0.046 SAI 5VR 2 5VR OAJ O2 O 0 1 N N N 21.399 -6.230 -25.968 -5.984 0.697 -0.835 OAJ 5VR 3 5VR OAK O3 O 0 1 N N N 19.289 -5.903 -25.149 -5.343 0.294 1.397 OAK 5VR 4 5VR OAH O4 O 0 1 N N N 20.423 -3.974 -26.161 -3.727 0.143 -0.439 OAH 5VR 5 5VR NAG N1 N 0 1 N N N 20.581 -3.503 -25.002 -2.749 -0.783 0.132 NAG 5VR 6 5VR CAE C1 C 0 1 N N R 21.420 -2.246 -25.016 -1.385 -0.434 -0.288 CAE 5VR 7 5VR CAF C2 C 0 1 N N N 22.758 -2.521 -25.666 -0.529 -1.701 -0.347 CAF 5VR 8 5VR CB C3 C 0 1 N N N 23.587 -3.472 -24.820 0.883 -1.343 -0.817 CB 5VR 9 5VR CAD C4 C 0 1 N N N 21.638 -1.668 -23.633 -0.774 0.544 0.721 CAD 5VR 10 5VR N N2 N 0 1 N N N 22.313 -2.723 -22.919 0.630 0.780 0.359 N 5VR 11 5VR CAM C5 C 0 1 N N N 21.664 -3.621 -22.044 1.093 2.035 0.188 CAM 5VR 12 5VR OAN O5 O 0 1 N N N 22.150 -4.647 -21.880 0.329 2.975 0.237 OAN 5VR 13 5VR CA C6 C 0 1 N N S 23.674 -2.985 -23.373 1.520 -0.376 0.186 CA 5VR 14 5VR C C7 C 0 1 N N N 24.674 -1.824 -23.299 2.855 0.088 -0.337 C 5VR 15 5VR O O6 O 0 1 N N N 24.343 -0.715 -23.027 2.905 0.895 -1.241 O 5VR 16 5VR NAQ N3 N 0 1 N N N 25.954 -2.152 -23.537 3.994 -0.394 0.199 NAQ 5VR 17 5VR NAR N4 N 0 1 N N N 26.994 -1.250 -23.554 5.235 0.036 -0.287 NAR 5VR 18 5VR CAS C8 C 0 1 N N N 27.651 -0.868 -22.453 6.373 -0.446 0.249 CAS 5VR 19 5VR OAU O7 O 0 1 N N N 27.335 -1.227 -21.361 6.323 -1.253 1.153 OAU 5VR 20 5VR CAT C9 C 0 1 N N N 28.776 0.088 -22.678 7.708 0.018 -0.275 CAT 5VR 21 5VR HAG H1 H 0 1 N N N 19.684 -3.289 -24.615 -2.821 -0.811 1.138 HAG 5VR 22 5VR HAE H2 H 0 1 N N N 20.895 -1.492 -25.621 -1.416 0.032 -1.273 HAE 5VR 23 5VR HB4 H3 H 0 1 N N N 22.592 -2.971 -26.656 -0.479 -2.152 0.644 HB4 5VR 24 5VR HAF H4 H 0 1 N N N 23.304 -1.573 -25.782 -0.975 -2.408 -1.046 HAF 5VR 25 5VR HB2 H5 H 0 1 N N N 23.120 -4.468 -24.837 1.486 -2.249 -0.881 HB2 5VR 26 5VR HB1 H6 H 0 1 N N N 24.602 -3.535 -25.240 0.831 -0.869 -1.797 HB1 5VR 27 5VR HAD H7 H 0 1 N N N 22.264 -0.765 -23.680 -1.322 1.485 0.695 HAD 5VR 28 5VR HB3 H8 H 0 1 N N N 20.678 -1.424 -23.155 -0.826 0.116 1.722 HB3 5VR 29 5VR H1 H9 H 0 1 N N N 20.744 -3.352 -21.547 2.145 2.202 0.007 H1 5VR 30 5VR HA H10 H 0 1 N N N 24.085 -3.810 -22.773 1.658 -0.879 1.143 HA 5VR 31 5VR HAQ H11 H 0 1 N N N 26.166 -3.113 -23.713 3.954 -1.040 0.922 HAQ 5VR 32 5VR HAR H12 H 0 1 N N N 27.272 -0.861 -24.432 5.274 0.682 -1.011 HAR 5VR 33 5VR HAT H13 H 0 1 N N N 29.217 0.370 -21.711 7.553 0.737 -1.079 HAT 5VR 34 5VR HB6 H14 H 0 1 N N N 29.543 -0.390 -23.305 8.270 0.490 0.531 HB6 5VR 35 5VR HB5 H15 H 0 1 N N N 28.397 0.988 -23.184 8.267 -0.838 -0.654 HB5 5VR 36 5VR H2 H16 H 0 1 N N N 18.501 -6.289 -25.512 -6.231 0.147 1.749 H2 5VR 37 # 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 5VR OAL SAI DOUB N N 1 5VR SAI OAH SING N N 2 5VR SAI OAJ DOUB N N 3 5VR SAI OAK SING N N 4 5VR OAH NAG SING N N 5 5VR CAF CAE SING N N 6 5VR CAF CB SING N N 7 5VR CAE NAG SING N N 8 5VR CAE CAD SING N N 9 5VR CB CA SING N N 10 5VR CAD N SING N N 11 5VR NAR NAQ SING N N 12 5VR NAR CAS SING N N 13 5VR NAQ C SING N N 14 5VR CA C SING N N 15 5VR CA N SING N N 16 5VR C O DOUB N N 17 5VR N CAM SING N N 18 5VR CAT CAS SING N N 19 5VR CAS OAU DOUB N N 20 5VR CAM OAN DOUB N N 21 5VR NAG HAG SING N N 22 5VR CAE HAE SING N N 23 5VR CAF HB4 SING N N 24 5VR CAF HAF SING N N 25 5VR CB HB2 SING N N 26 5VR CB HB1 SING N N 27 5VR CAD HAD SING N N 28 5VR CAD HB3 SING N N 29 5VR CAM H1 SING N N 30 5VR CA HA SING N N 31 5VR NAQ HAQ SING N N 32 5VR NAR HAR SING N N 33 5VR CAT HAT SING N N 34 5VR CAT HB6 SING N N 35 5VR CAT HB5 SING N N 36 5VR OAK H2 SING N N 37 # 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 5VR InChI InChI 1.03 "InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1" 5VR InChIKey InChI 1.03 XVXACCGCTLPGSZ-SFYZADRCSA-N 5VR SMILES_CANONICAL CACTVS 3.385 "CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O" 5VR SMILES CACTVS 3.385 "CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O" 5VR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O" 5VR SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=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 5VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5VR "Create component" 2015-12-11 RCSB 5VR "Initial release" 2016-01-20 RCSB #