data_8BB # _chem_comp.id 8BB _chem_comp.name "trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O3 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 244.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BB _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 3U6B _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 8BB N N N 0 1 N N N Y Y N -55.683 25.265 28.286 3.464 -1.152 -0.576 N 8BB 1 8BB N1 N1 N 0 1 N N N Y N N -54.265 27.050 27.615 1.842 0.361 0.403 N1 8BB 2 8BB CA CA C 0 1 N N N Y N N -54.534 25.710 27.601 3.163 0.064 0.052 CA 8BB 3 8BB CB CB C 0 1 N N N N N N -53.799 24.746 27.035 4.134 0.936 0.314 CB 8BB 4 8BB SG SG S 0 1 N N N N N N -54.460 23.245 27.321 5.798 0.562 -0.128 SG 8BB 5 8BB C C88 C 0 1 N N N Y N Y -53.198 27.516 26.954 0.879 -0.571 0.257 C88 8BB 6 8BB O O89 O 0 1 N N N Y N Y -52.367 26.834 26.251 1.173 -1.699 -0.081 O89 8BB 7 8BB C90 C90 C 0 1 N N N N N N -51.778 30.988 26.355 -2.449 1.271 -0.178 C90 8BB 8 8BB C91 C91 C 0 1 N N N N N N -52.960 31.521 25.535 -3.329 0.042 -0.414 C91 8BB 9 8BB C92 C92 C 0 1 N N N N N N -54.363 31.124 26.183 -2.906 -1.079 0.538 C92 8BB 10 8BB C93 C93 C 0 1 N N N N N N -54.390 29.587 26.339 -1.442 -1.442 0.278 C93 8BB 11 8BB C94 C94 C 0 1 N N N N N N -53.113 28.999 27.062 -0.562 -0.213 0.513 C94 8BB 12 8BB C95 C95 C 0 1 N N N N N N -51.859 29.434 26.366 -0.986 0.908 -0.438 C95 8BB 13 8BB C96 C96 C 0 1 N N N N N N -52.868 33.034 25.346 -4.771 0.401 -0.157 C96 8BB 14 8BB O97 O97 O 0 1 N N N N N N -51.904 33.442 24.843 -5.063 1.523 0.179 O97 8BB 15 8BB O98 O98 O 0 1 N N N N N N -53.768 33.799 25.791 -5.729 -0.528 -0.303 O98 8BB 16 8BB H HN H 0 1 N N N Y Y N -55.761 24.272 28.197 2.769 -1.816 -0.705 HN 8BB 17 8BB H2 H2 H 0 1 N Y N Y Y N -55.609 25.508 29.253 4.367 -1.327 -0.885 H2 8BB 18 8BB HN1 HN1 H 0 1 N N N Y N N -54.861 27.678 28.115 1.618 1.238 0.752 HN1 8BB 19 8BB HB HB H 0 1 N N N N N N -52.896 24.919 26.468 3.902 1.873 0.798 HB 8BB 20 8BB HSG HSG H 0 1 N Y N N N N -53.625 22.460 26.707 6.473 1.650 0.284 HSG 8BB 21 8BB H90 H90 H 0 1 N N N N N N -51.835 31.372 27.384 -2.751 2.070 -0.856 H90 8BB 22 8BB H90A H90A H 0 0 N N N N N N -50.831 31.309 25.896 -2.562 1.607 0.853 H90A 8BB 23 8BB H91 H91 H 0 1 N N N N N N -52.918 31.053 24.541 -3.216 -0.293 -1.444 H91 8BB 24 8BB H92 H92 H 0 1 N N N N N N -54.470 31.602 27.168 -3.019 -0.743 1.568 H92 8BB 25 8BB H92A H92A H 0 0 N N N N N N -55.184 31.448 25.527 -3.533 -1.954 0.370 H92A 8BB 26 8BB H93 H93 H 0 1 N N N N N N -55.279 29.313 26.927 -1.140 -2.241 0.955 H93 8BB 27 8BB H93A H93A H 0 0 N N N N N N -54.460 29.137 25.337 -1.329 -1.778 -0.753 H93A 8BB 28 8BB H94 H94 H 0 1 N N N N N N -53.105 29.316 28.115 -0.675 0.123 1.544 H94 8BB 29 8BB H95 H95 H 0 1 N N N N N N -51.867 29.061 25.331 -0.872 0.572 -1.469 H95 8BB 30 8BB H95A H95A H 0 0 N N N N N N -50.986 29.026 26.896 -0.358 1.783 -0.270 H95A 8BB 31 8BB HO98 HO98 H 0 0 N N N N N N -53.517 34.703 25.643 -6.639 -0.251 -0.128 HO98 8BB 32 # 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 8BB N H SING N N 1 8BB CA N SING N N 2 8BB CA N1 SING N N 3 8BB CB CA DOUB N E 4 8BB CB SG SING N N 5 8BB C N1 SING N N 6 8BB C C94 SING N N 7 8BB O C DOUB N N 8 8BB C90 C95 SING N N 9 8BB C91 C90 SING N N 10 8BB C91 C92 SING N N 11 8BB C92 C93 SING N N 12 8BB C93 C94 SING N N 13 8BB C95 C94 SING N N 14 8BB C96 C91 SING N N 15 8BB C96 O98 SING N N 16 8BB O97 C96 DOUB N N 17 8BB N H2 SING N N 18 8BB N1 HN1 SING N N 19 8BB CB HB SING N N 20 8BB SG HSG SING N N 21 8BB C90 H90 SING N N 22 8BB C90 H90A SING N N 23 8BB C91 H91 SING N N 24 8BB C92 H92 SING N N 25 8BB C92 H92A SING N N 26 8BB C93 H93 SING N N 27 8BB C93 H93A SING N N 28 8BB C94 H94 SING N N 29 8BB C95 H95 SING N N 30 8BB C95 H95A SING N N 31 8BB O98 HO98 SING N N 32 # 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 8BB SMILES ACDLabs 12.01 "O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1" 8BB InChI InChI 1.03 "InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-" 8BB InChIKey InChI 1.03 CDTJVPQETGXMJI-YMPIFHGYSA-N 8BB SMILES_CANONICAL CACTVS 3.370 "N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S" 8BB SMILES CACTVS 3.370 "NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS" 8BB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O" 8BB SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(CCC1C(=O)NC(=CS)N)C(=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 8BB "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid" 8BB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(E)-1-azanyl-2-sulfanyl-ethenyl]carbamoyl]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 8BB "Create component" 2012-01-04 RCSB 8BB "Modify backbone" 2023-11-03 PDBE #