data_5VW # _chem_comp.id 5VW _chem_comp.name "[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "FPI-1465, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 352.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VW _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 5FGZ _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 5VW OAL O1 O 0 1 N N N -34.789 17.777 -61.133 5.424 1.786 1.497 OAL 5VW 1 5VW SAI S1 S 0 1 N N N -35.027 16.385 -61.648 5.369 0.828 0.449 SAI 5VW 2 5VW OAJ O2 O 0 1 N N N -33.954 15.593 -61.073 5.896 1.524 -0.798 OAJ 5VW 3 5VW OAK O3 O 0 1 N N N -35.021 16.317 -63.124 6.024 -0.432 0.512 OAK 5VW 4 5VW OAH O4 O 0 1 N N N -36.351 15.773 -61.256 3.895 0.534 0.212 OAH 5VW 5 5VW NAG N1 N 0 1 N N N -37.525 15.585 -62.163 3.650 -0.582 -0.702 NAG 5VW 6 5VW CAE C1 C 0 1 N N R -38.222 14.299 -62.211 2.209 -0.807 -0.883 CAE 5VW 7 5VW CAF C2 C 0 1 N N N -39.170 14.083 -61.009 1.564 0.453 -1.463 CAF 5VW 8 5VW CB C3 C 0 1 N N N -39.133 12.781 -60.263 0.069 0.208 -1.682 CB 5VW 9 5VW CAD C4 C 0 1 N N N -37.295 13.262 -62.378 1.568 -1.128 0.471 CAD 5VW 10 5VW N N2 N 0 1 N N N -36.736 12.884 -61.106 0.113 -1.222 0.295 N 5VW 11 5VW CAP C5 C 0 1 N N N -35.458 13.251 -60.880 -0.559 -2.316 0.705 CAP 5VW 12 5VW OAQ O5 O 0 1 N N N -35.175 12.946 -59.722 0.047 -3.274 1.136 OAQ 5VW 13 5VW CA C6 C 0 1 N N S -37.753 12.240 -60.075 -0.596 -0.101 -0.337 CA 5VW 14 5VW C C7 C 0 1 N N N -37.939 10.801 -59.763 -2.038 -0.477 -0.562 C 5VW 15 5VW O O6 O 0 1 N N N -37.678 9.856 -60.482 -2.317 -1.565 -1.020 O 5VW 16 5VW NAN N3 N 0 1 N N N -38.425 10.612 -58.519 -3.018 0.395 -0.253 NAN 5VW 17 5VW OAR O7 O 0 1 N N N -38.930 9.107 -57.817 -4.373 0.041 -0.464 OAR 5VW 18 5VW CAS C8 C 0 1 N N S -38.077 8.534 -56.897 -5.304 1.060 -0.094 CAS 5VW 19 5VW CAW C9 C 0 1 N N N -38.636 8.668 -55.605 -6.618 0.899 -0.886 CAW 5VW 20 5VW CAV C10 C 0 1 N N N -38.305 7.482 -54.836 -7.705 0.660 0.185 CAV 5VW 21 5VW NAU N4 N 0 1 N N N -38.311 6.395 -55.793 -7.149 1.263 1.424 NAU 5VW 22 5VW CAT C11 C 0 1 N N N -37.997 7.019 -57.040 -5.707 0.905 1.388 CAT 5VW 23 5VW H23 H1 H 0 1 N N N -37.204 15.773 -63.091 4.109 -1.420 -0.381 H23 5VW 24 5VW H4 H2 H 0 1 N N N -38.865 14.318 -63.103 2.055 -1.643 -1.566 H4 5VW 25 5VW H5 H3 H 0 1 N N N -38.948 14.876 -60.280 1.697 1.282 -0.768 H5 5VW 26 5VW H6 H4 H 0 1 N N N -40.196 14.207 -61.385 2.035 0.698 -2.414 H6 5VW 27 5VW H7 H5 H 0 1 N N N -39.585 12.935 -59.272 -0.386 1.098 -2.117 H7 5VW 28 5VW H8 H6 H 0 1 N N N -39.723 12.042 -60.824 -0.066 -0.637 -2.357 H8 5VW 29 5VW H9 H7 H 0 1 N N N -37.799 12.393 -62.826 1.954 -2.078 0.842 H9 5VW 30 5VW H10 H8 H 0 1 N N N -36.487 13.601 -63.043 1.799 -0.335 1.182 H10 5VW 31 5VW H2 H10 H 0 1 N N N -34.799 13.728 -61.590 -1.638 -2.339 0.650 H2 5VW 32 5VW H12 H13 H 0 1 N N N -37.434 12.674 -59.116 -0.542 0.776 0.308 H12 5VW 33 5VW H13 H14 H 0 1 N N N -38.502 11.424 -57.941 -2.796 1.265 0.113 H13 5VW 34 5VW H14 H15 H 0 1 N N N -37.067 8.967 -56.945 -4.875 2.046 -0.270 H14 5VW 35 5VW H16 H16 H 0 1 N N N -38.220 9.559 -55.111 -6.835 1.806 -1.449 H16 5VW 36 5VW H15 H17 H 0 1 N N N -39.729 8.768 -55.682 -6.553 0.042 -1.556 H15 5VW 37 5VW H17 H18 H 0 1 N N N -39.056 7.309 -54.051 -8.632 1.158 -0.097 H17 5VW 38 5VW H18 H19 H 0 1 N N N -37.311 7.585 -54.376 -7.874 -0.408 0.323 H18 5VW 39 5VW HB6 H20 H 0 1 N N N -39.211 5.962 -55.831 -7.596 0.881 2.244 HB6 5VW 40 5VW H22 H22 H 0 1 N N N -38.714 6.687 -57.805 -5.562 -0.124 1.716 H22 5VW 41 5VW H21 H23 H 0 1 N N N -36.979 6.735 -57.344 -5.131 1.588 2.012 H21 5VW 42 5VW H20 H24 H 0 1 N N N -33.401 16.150 -60.538 6.833 1.757 -0.752 H20 5VW 43 # # 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 5VW OAK SAI DOUB N N 1 5VW CAD CAE SING N N 2 5VW CAD N SING N N 3 5VW CAE NAG SING N N 4 5VW CAE CAF SING N N 5 5VW NAG OAH SING N N 6 5VW SAI OAH SING N N 7 5VW SAI OAL DOUB N N 8 5VW SAI OAJ SING N N 9 5VW N CAP SING N N 10 5VW N CA SING N N 11 5VW CAF CB SING N N 12 5VW CAP OAQ DOUB N N 13 5VW O C DOUB N N 14 5VW CB CA SING N N 15 5VW CA C SING N N 16 5VW C NAN SING N N 17 5VW NAN OAR SING N N 18 5VW OAR CAS SING N N 19 5VW CAT CAS SING N N 20 5VW CAT NAU SING N N 21 5VW CAS CAW SING N N 22 5VW NAU CAV SING N N 23 5VW CAW CAV SING N N 24 5VW NAG H23 SING N N 25 5VW CAE H4 SING N N 26 5VW CAF H5 SING N N 27 5VW CAF H6 SING N N 28 5VW CB H7 SING N N 29 5VW CB H8 SING N N 30 5VW CAD H9 SING N N 31 5VW CAD H10 SING N N 32 5VW CAP H2 SING N N 33 5VW CA H12 SING N N 34 5VW NAN H13 SING N N 35 5VW CAS H14 SING N N 36 5VW CAW H16 SING N N 37 5VW CAW H15 SING N N 38 5VW CAV H17 SING N N 39 5VW CAV H18 SING N N 40 5VW NAU HB6 SING N N 41 5VW CAT H22 SING N N 42 5VW CAT H21 SING N N 43 5VW OAJ H20 SING N N 44 # # 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 5VW InChI InChI 1.03 "InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1" 5VW InChIKey InChI 1.03 RTYOMSYVLRQWIH-UTLUCORTSA-N 5VW SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NO[C@H]2CCNC2" 5VW SMILES CACTVS 3.385 "O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2" 5VW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H]2CCNC2" 5VW SMILES "OpenEye OEToolkits" 2.0.4 "C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOC2CCNC2" # _pdbx_chem_comp_identifier.comp_id 5VW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]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 5VW "Create component" 2015-12-14 RCSB 5VW "Other modification" 2015-12-23 RCSB 5VW "Create component" 2015-12-30 RCSB 5VW "Initial release" 2016-01-20 RCSB 5VW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5VW _pdbx_chem_comp_synonyms.name "FPI-1465, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##