data_3S2 # _chem_comp.id 3S2 _chem_comp.name "[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-17 _chem_comp.pdbx_modified_date 2011-06-24 _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 322.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3S2 _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 3S22 _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 3S2 C4 C4 C 0 1 N N N 10.406 15.694 19.145 -5.965 0.283 0.012 C4 3S2 1 3S2 C5 C5 C 0 1 N N N 9.528 15.651 17.917 -4.603 -0.414 0.015 C5 3S2 2 3S2 C6 C6 C 0 1 N N N 10.490 17.089 19.711 -7.071 -0.761 -0.158 C6 3S2 3 3S2 C7 C7 C 0 1 N N N 9.054 14.236 17.650 -3.497 0.629 0.185 C7 3S2 4 3S2 C8 C8 C 0 1 N N N 5.730 10.494 18.529 1.627 1.734 -0.650 C8 3S2 5 3S2 C10 C10 C 0 1 N N S 5.264 11.665 19.341 1.438 0.740 0.467 C10 3S2 6 3S2 N12 N12 N 0 1 N N N 10.833 17.033 21.126 -8.379 -0.092 -0.161 N12 3S2 7 3S2 C1 C1 C 0 1 N N N 11.643 18.197 21.442 -9.468 -1.065 -0.323 C1 3S2 8 3S2 C2 C2 C 0 1 N N N 3.676 12.675 17.900 1.806 -1.505 -0.361 C2 3S2 9 3S2 C3 C3 C 0 1 N N N 4.879 13.606 17.984 0.358 -1.377 0.190 C3 3S2 10 3S2 C9 C9 C 0 1 N N R 3.783 11.800 19.135 2.526 -0.352 0.387 C9 3S2 11 3S2 C11 C11 C 0 1 N N N 7.221 12.958 18.616 -1.065 0.687 0.326 C11 3S2 12 3S2 N13 N13 N 0 1 N N N 7.651 14.096 17.969 -2.193 -0.038 0.188 N13 3S2 13 3S2 N14 N14 N 0 1 N N N 3.260 10.436 18.921 3.680 0.122 -0.380 N14 3S2 14 3S2 N15 N15 N 0 1 N N N 5.850 12.828 18.723 0.135 0.073 0.328 N15 3S2 15 3S2 O16 O16 O 0 1 N N N 1.637 10.437 16.823 5.352 -0.347 1.374 O16 3S2 16 3S2 O17 O17 O 0 1 N N N 5.695 10.413 17.312 1.908 2.881 -0.396 O17 3S2 17 3S2 O18 O18 O 0 1 N N N 7.991 12.118 19.079 -1.130 1.895 0.448 O18 3S2 18 3S2 O19 O19 O 0 1 N N N 0.861 11.274 19.114 5.200 -1.937 -0.360 O19 3S2 19 3S2 O20 O20 O 0 1 N N N 1.272 8.869 18.654 6.078 0.166 -0.962 O20 3S2 20 3S2 S21 S21 S 0 1 N N N 1.655 10.257 18.434 5.195 -0.450 -0.034 S21 3S2 21 3S2 H4 H4 H 0 1 N N N 9.982 15.025 19.909 -6.105 0.811 0.955 H4 3S2 22 3S2 H4A H4A H 0 1 N N N 11.418 15.360 18.871 -6.007 0.994 -0.813 H4A 3S2 23 3S2 H5 H5 H 0 1 N N N 8.654 16.299 18.077 -4.561 -1.126 0.839 H5 3S2 24 3S2 H5A H5A H 0 1 N N N 10.104 16.007 17.050 -4.463 -0.942 -0.929 H5A 3S2 25 3S2 H6 H6 H 0 1 N N N 11.264 17.654 19.171 -6.931 -1.289 -1.102 H6 3S2 26 3S2 H6A H6A H 0 1 N N N 9.517 17.589 19.592 -7.029 -1.472 0.666 H6A 3S2 27 3S2 H7 H7 H 0 1 N N N 9.205 14.002 16.586 -3.539 1.341 -0.640 H7 3S2 28 3S2 H7A H7A H 0 1 N N N 9.635 13.540 18.273 -3.637 1.157 1.128 H7A 3S2 29 3S2 H8 H8 H 0 1 N N N 6.132 9.649 19.068 1.510 1.421 -1.677 H8 3S2 30 3S2 H10 H10 H 0 1 N N N 5.522 11.554 20.404 1.493 1.249 1.429 H10 3S2 31 3S2 HN12 HN12 H 0 0 N N N 10.000 17.038 21.679 -8.506 0.457 0.675 HN12 3S2 32 3S2 H1 H1 H 0 1 N N N 11.915 18.177 22.508 -9.344 -1.595 -1.267 H1 3S2 33 3S2 H1A H1A H 0 1 N N N 12.557 18.184 20.830 -9.442 -1.779 0.500 H1A 3S2 34 3S2 H1B H1B H 0 1 N N N 11.070 19.111 21.227 -10.425 -0.543 -0.322 H1B 3S2 35 3S2 H2 H2 H 0 1 N N N 2.734 13.243 17.897 2.239 -2.471 -0.101 H2 3S2 36 3S2 H2A H2A H 0 1 N N N 3.706 12.070 16.982 1.829 -1.345 -1.439 H2A 3S2 37 3S2 H3 H3 H 0 1 N N N 5.252 13.876 16.985 -0.355 -1.808 -0.513 H3 3S2 38 3S2 H3A H3A H 0 1 N N N 4.630 14.543 18.504 0.277 -1.866 1.161 H3A 3S2 39 3S2 H9 H9 H 0 1 N N N 3.215 12.242 19.966 2.828 -0.669 1.385 H9 3S2 40 3S2 HN13 HN13 H 0 0 N N N 7.001 14.815 17.723 -2.141 -1.002 0.090 HN13 3S2 41 3S2 HN14 HN14 H 0 0 N N N 3.823 10.024 18.205 3.557 0.771 -1.090 HN14 3S2 42 3S2 HO19 HO19 H 0 0 N N N 0.178 10.855 19.624 6.047 -2.374 -0.192 HO19 3S2 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 3S2 C5 C4 SING N N 1 3S2 C4 C6 SING N N 2 3S2 C4 H4 SING N N 3 3S2 C4 H4A SING N N 4 3S2 C7 C5 SING N N 5 3S2 C5 H5 SING N N 6 3S2 C5 H5A SING N N 7 3S2 C6 N12 SING N N 8 3S2 C6 H6 SING N N 9 3S2 C6 H6A SING N N 10 3S2 C7 N13 SING N N 11 3S2 C7 H7 SING N N 12 3S2 C7 H7A SING N N 13 3S2 O17 C8 DOUB N N 14 3S2 C8 C10 SING N N 15 3S2 C8 H8 SING N N 16 3S2 N15 C10 SING N N 17 3S2 C9 C10 SING N N 18 3S2 C10 H10 SING N N 19 3S2 N12 C1 SING N N 20 3S2 N12 HN12 SING N N 21 3S2 C1 H1 SING N N 22 3S2 C1 H1A SING N N 23 3S2 C1 H1B SING N N 24 3S2 C2 C3 SING N N 25 3S2 C2 C9 SING N N 26 3S2 C2 H2 SING N N 27 3S2 C2 H2A SING N N 28 3S2 C3 N15 SING N N 29 3S2 C3 H3 SING N N 30 3S2 C3 H3A SING N N 31 3S2 N14 C9 SING N N 32 3S2 C9 H9 SING N N 33 3S2 N13 C11 SING N N 34 3S2 C11 N15 SING N N 35 3S2 C11 O18 DOUB N N 36 3S2 N13 HN13 SING N N 37 3S2 S21 N14 SING N N 38 3S2 N14 HN14 SING N N 39 3S2 O16 S21 DOUB N N 40 3S2 S21 O19 SING N N 41 3S2 O19 HO19 SING N N 42 3S2 S21 O20 DOUB N N 43 # 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 3S2 SMILES ACDLabs 12.01 "O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1" 3S2 SMILES_CANONICAL CACTVS 3.370 "CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O" 3S2 SMILES CACTVS 3.370 "CNCCCCNC(=O)N1CC[CH](N[S](O)(=O)=O)[CH]1C=O" 3S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O" 3S2 SMILES "OpenEye OEToolkits" 1.7.2 "CNCCCCNC(=O)N1CCC(C1C=O)NS(=O)(=O)O" 3S2 InChI InChI 1.03 "InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1" 3S2 InChIKey InChI 1.03 KICDPLXBZKSLNF-NXEZZACHSA-N # 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 3S2 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid" 3S2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2S,3R)-2-methanoyl-1-[4-(methylamino)butylcarbamoyl]pyrrolidin-3-yl]sulfamic 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 3S2 "Create component" 2011-05-17 RCSB 3S2 "Modify descriptor" 2011-06-04 RCSB #