data_9BB # _chem_comp.id 9BB _chem_comp.name "trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 260.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9BB _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 3U6K _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 9BB N N N 0 1 N N N Y Y N -12.165 24.687 26.475 3.621 1.030 0.838 N 9BB 1 9BB O O8 O 0 1 N N N Y N Y -11.831 21.369 23.939 1.255 0.772 0.479 O8 9BB 2 9BB O9 O9 O 0 1 N N N N N N -18.847 18.487 27.042 -6.250 -0.360 0.365 O9 9BB 3 9BB CA CA C 0 1 N N N Y N N -11.669 23.502 25.799 3.729 -0.093 0.009 CA 9BB 4 9BB CB CB C 0 1 N N N N N N -10.624 23.797 24.998 4.924 -0.494 -0.418 CB 9BB 5 9BB SG SG S 0 1 N N N N N N -10.197 25.464 25.013 6.372 0.389 0.061 SG 9BB 6 9BB O10 O10 O 0 1 N N N N N N -19.276 19.484 25.062 -5.372 1.639 0.024 O10 9BB 7 9BB OXT O11 O 0 1 N N N Y N Y -12.835 20.030 25.382 0.259 -1.047 -0.312 O11 9BB 8 9BB N13 N13 N 0 1 N N N Y N N -12.273 22.153 26.013 2.578 -0.795 -0.372 N13 9BB 9 9BB C C48 C 0 1 N N N Y N Y -12.284 21.203 25.036 1.360 -0.317 -0.049 C48 9BB 10 9BB C49 C49 C 0 1 N N N N N N -14.216 19.926 25.583 -1.020 -0.470 0.062 C49 9BB 11 9BB C50 C50 C 0 1 N N N N N N -14.959 19.738 24.251 -1.570 0.352 -1.105 C50 9BB 12 9BB C51 C51 C 0 1 N N N N N N -16.472 19.887 24.513 -2.917 0.960 -0.710 C51 9BB 13 9BB C52 C52 C 0 1 N N N N N N -16.945 18.815 25.536 -3.901 -0.160 -0.367 C52 9BB 14 9BB C53 C53 C 0 1 N N N N N N -16.085 18.852 26.857 -3.351 -0.982 0.800 C53 9BB 15 9BB C54 C54 C 0 1 N N N N N N -14.563 18.753 26.540 -2.004 -1.590 0.405 C54 9BB 16 9BB C55 C55 C 0 1 N N N N N N -18.485 18.976 25.824 -5.228 0.439 0.022 C55 9BB 17 9BB H HN H 0 1 N N N Y Y N -11.626 25.481 26.195 2.747 1.362 1.094 HN 9BB 18 9BB H2 H2 H 0 1 N Y N Y Y N -13.124 24.832 26.232 4.422 1.473 1.160 H2 9BB 19 9BB HO9 HO9 H 0 1 N N N N N N -19.780 18.613 27.170 -7.082 0.070 0.607 HO9 9BB 20 9BB HB HB H 0 1 N N N N N N -10.106 23.058 24.405 5.007 -1.360 -1.058 HB 9BB 21 9BB HSG HSG H 0 1 N Y N N N N -9.193 25.493 24.187 7.358 -0.294 -0.547 HSG 9BB 22 9BB HN13 HN13 H 0 0 N N N Y N N -12.682 21.940 26.900 2.658 -1.625 -0.868 HN13 9BB 23 9BB H49 H49 H 0 1 N N N N N N -14.590 20.851 26.046 -0.887 0.175 0.930 H49 9BB 24 9BB H50 H50 H 0 1 N N N N N N -14.630 20.501 23.531 -0.868 1.150 -1.349 H50 9BB 25 9BB H50A H50A H 0 0 N N N N N N -14.749 18.737 23.846 -1.703 -0.293 -1.973 H50A 9BB 26 9BB H51 H51 H 0 1 N N N N N N -16.674 20.890 24.917 -2.784 1.606 0.158 H51 9BB 27 9BB H51A H51A H 0 0 N N N N N N -17.020 19.755 23.568 -3.309 1.546 -1.542 H51A 9BB 28 9BB H52 H52 H 0 1 N N N N N N -16.798 17.827 25.075 -4.034 -0.805 -1.235 H52 9BB 29 9BB H53 H53 H 0 1 N N N N N N -16.281 19.796 27.386 -3.218 -0.337 1.668 H53 9BB 30 9BB H53A H53A H 0 0 N N N N N N -16.374 18.006 27.497 -4.052 -1.780 1.044 H53A 9BB 31 9BB H54 H54 H 0 1 N N N N N N -14.341 17.792 26.054 -2.137 -2.236 -0.463 H54 9BB 32 9BB H54A H54A H 0 0 N N N N N N -13.978 18.838 27.468 -1.612 -2.176 1.237 H54A 9BB 33 # 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 9BB N H SING N N 1 9BB O C DOUB N N 2 9BB CA N SING N N 3 9BB CA N13 SING N N 4 9BB CB CA DOUB N E 5 9BB CB SG SING N N 6 9BB O10 C55 DOUB N N 7 9BB OXT C49 SING N N 8 9BB C OXT SING N N 9 9BB C N13 SING N N 10 9BB C49 C54 SING N N 11 9BB C50 C49 SING N N 12 9BB C50 C51 SING N N 13 9BB C51 C52 SING N N 14 9BB C52 C55 SING N N 15 9BB C52 C53 SING N N 16 9BB C54 C53 SING N N 17 9BB C55 O9 SING N N 18 9BB N H2 SING N N 19 9BB O9 HO9 SING N N 20 9BB CB HB SING N N 21 9BB SG HSG SING N N 22 9BB N13 HN13 SING N N 23 9BB C49 H49 SING N N 24 9BB C50 H50 SING N N 25 9BB C50 H50A SING N N 26 9BB C51 H51 SING N N 27 9BB C51 H51A SING N N 28 9BB C52 H52 SING N N 29 9BB C53 H53 SING N N 30 9BB C53 H53A SING N N 31 9BB C54 H54 SING N N 32 9BB C54 H54A SING N N 33 # 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 9BB SMILES ACDLabs 12.01 "O=C(OC1CCC(C(=O)O)CC1)NC(=C\S)\N" 9BB InChI InChI 1.03 "InChI=1S/C10H16N2O4S/c11-8(5-17)12-10(15)16-7-3-1-6(2-4-7)9(13)14/h5-7,17H,1-4,11H2,(H,12,15)(H,13,14)/b8-5+/t6-,7-" 9BB InChIKey InChI 1.03 OFUHKCFVSAMLRP-YMPIFHGYSA-N 9BB SMILES_CANONICAL CACTVS 3.370 "N\C(NC(=O)O[C@H]1CC[C@@H](CC1)C(O)=O)=C/S" 9BB SMILES CACTVS 3.370 "NC(NC(=O)O[CH]1CC[CH](CC1)C(O)=O)=CS" 9BB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1C(=O)O)OC(=O)N/C(=C/S)/N" 9BB SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1C(=O)O)OC(=O)NC(=CS)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 9BB "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid" 9BB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(E)-1-azanyl-2-sulfanyl-ethenyl]carbamoyloxy]cyclohexane-1-carboxylic 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 9BB "Create component" 2012-01-04 RCSB 9BB "Modify backbone" 2023-11-03 PDBE #