data_S1Y # _chem_comp.id S1Y _chem_comp.name "[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H27 N5 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 377.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1Y _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 3S1Y _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 S1Y S1 S1 S 0 1 N N N 1.323 9.926 17.792 -5.784 0.017 -0.647 S1 S1Y 1 S1Y O2 O2 O 0 1 N N N 1.068 10.355 16.522 -6.063 -0.365 -1.987 O2 S1Y 2 S1Y O3 O3 O 0 1 N N N 0.516 10.883 18.768 -6.237 1.464 -0.509 O3 S1Y 3 S1Y O4 O4 O 0 1 N N N 1.015 8.606 17.931 -6.300 -0.674 0.482 O4 S1Y 4 S1Y N5 N5 N 0 1 N N N 2.927 9.987 18.136 -4.135 0.003 -0.490 N5 S1Y 5 S1Y C6 C6 C 0 1 N N R 3.332 11.404 18.423 -3.517 0.387 0.781 C6 S1Y 6 S1Y C7 C7 C 0 1 N N N 3.224 12.292 17.161 -2.971 1.837 0.711 C7 S1Y 7 S1Y C8 C8 C 0 1 N N N 4.354 13.273 17.317 -1.596 1.619 0.031 C8 S1Y 8 S1Y N9 N9 N 0 1 N N N 5.333 12.540 18.072 -1.098 0.347 0.586 N9 S1Y 9 S1Y C10 C10 C 0 1 N N S 4.829 11.317 18.611 -2.246 -0.449 1.044 C10 S1Y 10 S1Y C11 C11 C 0 1 N N N 5.310 10.133 17.811 -2.314 -1.741 0.273 C11 S1Y 11 S1Y O12 O12 O 0 1 N N N 5.514 10.186 16.606 -2.374 -2.794 0.862 O12 S1Y 12 S1Y C13 C13 C 0 1 N N N 6.662 12.729 18.100 0.195 -0.024 0.661 C13 S1Y 13 S1Y O14 O14 O 0 1 N N N 7.417 11.935 18.559 0.491 -1.102 1.140 O14 S1Y 14 S1Y N15 N15 N 0 1 N N N 7.158 14.015 17.763 1.160 0.798 0.204 N15 S1Y 15 S1Y C16 C16 C 0 1 N N S 8.608 14.240 17.776 2.566 0.394 0.285 C16 S1Y 16 S1Y C17 C17 C 0 1 N N N 8.926 14.451 16.296 2.923 -0.434 -0.919 C17 S1Y 17 S1Y C18 C18 C 0 1 N N N 10.424 14.703 16.175 3.991 -1.506 -0.620 C18 S1Y 18 S1Y C19 C19 C 0 1 N N N 10.779 16.165 16.336 5.118 -0.972 0.285 C19 S1Y 19 S1Y N20 N20 N 0 1 N N N 10.486 16.801 17.624 5.512 0.367 -0.078 N20 S1Y 20 S1Y C21 C21 C 0 1 N N N 12.010 17.184 17.816 6.969 0.532 0.022 C21 S1Y 21 S1Y C22 C22 C 0 1 N N N 13.000 16.231 17.007 7.655 -0.346 -1.027 C22 S1Y 22 S1Y N23 N23 N 0 1 N N N 14.253 16.097 17.828 9.111 -0.181 -0.927 N23 S1Y 23 S1Y C24 C24 C 0 1 N N N 10.229 15.884 18.769 4.809 1.339 0.785 C24 S1Y 24 S1Y C25 C25 C 0 1 N N N 8.757 15.455 18.675 3.465 1.650 0.312 C25 S1Y 25 S1Y HO3 HO3 H 0 1 N N N 0.043 11.530 18.258 -7.194 1.585 -0.586 HO3 S1Y 26 S1Y HN5 HN5 H 0 1 N N N 3.116 9.419 18.937 -3.579 -0.259 -1.240 HN5 S1Y 27 S1Y H6 H6 H 0 1 N N N 2.724 11.803 19.248 -4.227 0.278 1.602 H6 S1Y 28 S1Y H7 H7 H 0 1 N N N 3.331 11.698 16.241 -3.615 2.467 0.097 H7 S1Y 29 S1Y H7A H7A H 0 1 N N N 2.251 12.804 17.112 -2.851 2.259 1.709 H7A S1Y 30 S1Y H8 H8 H 0 1 N N N 4.751 13.589 16.341 -1.715 1.541 -1.049 H8 S1Y 31 S1Y H8A H8A H 0 1 N N N 4.030 14.180 17.849 -0.916 2.434 0.281 H8A S1Y 32 S1Y H10 H10 H 0 1 N N N 5.151 11.187 19.655 -2.153 -0.655 2.110 H10 S1Y 33 S1Y H11 H11 H 0 1 N N N 5.482 9.198 18.324 -2.309 -1.727 -0.807 H11 S1Y 34 S1Y HN15 HN15 H 0 0 N N N 6.530 14.755 17.521 0.924 1.658 -0.178 HN15 S1Y 35 S1Y H16 H16 H 0 1 N N N 9.285 13.461 18.158 2.727 -0.189 1.192 H16 S1Y 36 S1Y H17 H17 H 0 1 N N N 8.646 13.558 15.719 2.022 -0.928 -1.285 H17 S1Y 37 S1Y H17A H17A H 0 0 N N N 8.366 15.315 15.909 3.301 0.227 -1.699 H17A S1Y 38 S1Y H18 H18 H 0 1 N N N 10.939 14.131 16.961 3.513 -2.353 -0.127 H18 S1Y 39 S1Y H18A H18A H 0 0 N N N 10.754 14.371 15.179 4.424 -1.846 -1.561 H18A S1Y 40 S1Y H19 H19 H 0 1 N N N 11.865 16.247 16.180 4.772 -0.972 1.319 H19 S1Y 41 S1Y H19A H19A H 0 0 N N N 10.210 16.716 15.573 5.982 -1.631 0.201 H19A S1Y 42 S1Y H21 H21 H 0 1 N N N 12.155 18.215 17.460 7.229 1.576 -0.152 H21 S1Y 43 S1Y H21A H21A H 0 0 N N N 12.253 17.106 18.886 7.300 0.236 1.017 H21A S1Y 44 S1Y H22 H22 H 0 1 N N N 12.538 15.245 16.852 7.394 -1.390 -0.853 H22 S1Y 45 S1Y H22A H22A H 0 0 N N N 13.233 16.668 16.025 7.323 -0.050 -2.022 H22A S1Y 46 S1Y HN23 HN23 H 0 0 N N N 14.902 15.504 17.352 9.435 -0.388 0.006 HN23 S1Y 47 S1Y HN2A HN2A H 0 0 N N N 14.662 17.000 17.961 9.587 -0.752 -1.609 HN2A S1Y 48 S1Y H24 H24 H 0 1 N N N 10.888 15.005 18.711 4.740 0.928 1.793 H24 S1Y 49 S1Y H24A H24A H 0 0 N N N 10.417 16.400 19.722 5.389 2.261 0.822 H24A S1Y 50 S1Y H25 H25 H 0 1 N N N 8.167 16.285 18.258 3.529 2.063 -0.695 H25 S1Y 51 S1Y H25A H25A H 0 0 N N N 8.391 15.204 19.682 3.018 2.394 0.972 H25A S1Y 52 # 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 S1Y O2 S1 DOUB N N 1 S1Y S1 O4 DOUB N N 2 S1Y S1 N5 SING N N 3 S1Y S1 O3 SING N N 4 S1Y O3 HO3 SING N N 5 S1Y N5 C6 SING N N 6 S1Y N5 HN5 SING N N 7 S1Y C7 C6 SING N N 8 S1Y C6 C10 SING N N 9 S1Y C6 H6 SING N N 10 S1Y C7 C8 SING N N 11 S1Y C7 H7 SING N N 12 S1Y C7 H7A SING N N 13 S1Y C8 N9 SING N N 14 S1Y C8 H8 SING N N 15 S1Y C8 H8A SING N N 16 S1Y N9 C13 SING N N 17 S1Y N9 C10 SING N N 18 S1Y C11 C10 SING N N 19 S1Y C10 H10 SING N N 20 S1Y O12 C11 DOUB N N 21 S1Y C11 H11 SING N N 22 S1Y N15 C13 SING N N 23 S1Y C13 O14 DOUB N N 24 S1Y N15 C16 SING N N 25 S1Y N15 HN15 SING N N 26 S1Y C17 C16 SING N N 27 S1Y C16 C25 SING N N 28 S1Y C16 H16 SING N N 29 S1Y C18 C17 SING N N 30 S1Y C17 H17 SING N N 31 S1Y C17 H17A SING N N 32 S1Y C18 C19 SING N N 33 S1Y C18 H18 SING N N 34 S1Y C18 H18A SING N N 35 S1Y C19 N20 SING N N 36 S1Y C19 H19 SING N N 37 S1Y C19 H19A SING N N 38 S1Y N20 C21 SING N N 39 S1Y N20 C24 SING N N 40 S1Y C22 C21 SING N N 41 S1Y C21 H21 SING N N 42 S1Y C21 H21A SING N N 43 S1Y C22 N23 SING N N 44 S1Y C22 H22 SING N N 45 S1Y C22 H22A SING N N 46 S1Y N23 HN23 SING N N 47 S1Y N23 HN2A SING N N 48 S1Y C25 C24 SING N N 49 S1Y C24 H24 SING N N 50 S1Y C24 H24A SING N N 51 S1Y C25 H25 SING N N 52 S1Y C25 H25A SING N N 53 # 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 S1Y SMILES ACDLabs 12.01 "O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2" S1Y SMILES_CANONICAL CACTVS 3.370 "NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O" S1Y SMILES CACTVS 3.370 "NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O" S1Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O" S1Y SMILES "OpenEye OEToolkits" 1.7.2 "C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O" S1Y InChI InChI 1.03 "InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1" S1Y InChIKey InChI 1.03 FVHVSTMGNMLCNC-YNEHKIRRSA-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 S1Y "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid" S1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2S,3R)-1-[[(1S,4S)-1-(2-azanylethyl)azepan-4-yl]carbamoyl]-2-methanoyl-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 S1Y "Create component" 2011-05-17 RCSB S1Y "Modify descriptor" 2011-06-04 RCSB #