data_BBC # _chem_comp.id BBC _chem_comp.name "3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-18 _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 192.279 _chem_comp.one_letter_code C _chem_comp.three_letter_code BBC _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 1ZPE _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 BBC N N N 0 1 N N N Y Y N 40.817 29.087 -15.488 3.028 1.030 0.397 N BBC 1 BBC CA CA C 0 1 N N N Y N N 40.151 27.850 -15.886 2.963 -0.201 0.055 CA BBC 2 BBC CB CB C 0 1 N N N N N N 38.627 28.023 -15.845 1.621 -0.862 -0.130 CB BBC 3 BBC SG SG S 0 1 N N S N N N 38.016 29.091 -14.511 0.304 0.340 0.203 SG BBC 4 BBC C05 C05 C 0 1 N N N N N N 36.984 27.902 -13.583 -1.208 -0.626 -0.067 C05 BBC 5 BBC C C C 0 1 N N N Y N Y 40.510 27.441 -17.305 4.228 -0.990 -0.163 C BBC 6 BBC O O O 0 1 N N N Y N Y 41.147 28.192 -18.037 5.360 -0.149 0.072 O BBC 7 BBC C08 C08 C 0 1 N N N N N N 37.552 26.469 -13.618 -2.430 0.261 0.178 C08 BBC 8 BBC C09 C09 C 0 1 N N N N N N 37.380 25.750 -12.270 -3.705 -0.554 -0.050 C09 BBC 9 BBC C10 C10 C 0 1 N N N N N N 38.715 25.608 -11.528 -4.927 0.333 0.195 C10 BBC 10 BBC N11 N11 N 0 1 N N N N N N 38.737 24.432 -10.692 -6.152 -0.450 -0.023 N11 BBC 11 BBC O12 O12 O 0 1 N N N N N N 37.124 30.051 -15.199 0.370 1.392 -0.751 O12 BBC 12 BBC H2 HN H 0 1 N Y N Y Y N 41.798 29.116 -15.766 3.891 1.456 0.516 HN BBC 13 BBC HB1 HB1 H 0 1 N N N N N N 38.127 27.028 -15.802 1.533 -1.224 -1.154 HB1 BBC 14 BBC HB2 HB2 H 0 1 N N N N N N 38.253 28.385 -16.831 1.531 -1.700 0.561 HB2 BBC 15 BBC H051 H051 H 0 0 N N N N N N 35.928 27.923 -13.941 -1.225 -0.994 -1.093 H051 BBC 16 BBC H052 H052 H 0 0 N N N N N N 36.825 28.244 -12.534 -1.227 -1.470 0.622 H052 BBC 17 BBC H1 H1 H 0 1 N N N Y N Y 39.569 27.159 -17.833 4.253 -1.834 0.527 H1 BBC 18 BBC H3 H2 H 0 1 N N N Y N Y 41.047 26.465 -17.259 4.255 -1.358 -1.188 H2 BBC 19 BBC HO HO H 0 1 N N N Y N Y 41.371 27.936 -18.924 6.211 -0.593 -0.050 HO BBC 20 BBC H081 H081 H 0 0 N N N N N N 38.617 26.464 -13.947 -2.412 0.629 1.204 H081 BBC 21 BBC H082 H082 H 0 0 N N N N N N 37.108 25.877 -14.452 -2.411 1.105 -0.511 H082 BBC 22 BBC H091 H091 H 0 0 N N N N N N 36.879 24.762 -12.397 -3.723 -0.922 -1.076 H091 BBC 23 BBC H092 H092 H 0 0 N N N N N N 36.614 26.254 -11.635 -3.724 -1.398 0.640 H092 BBC 24 BBC H101 H101 H 0 0 N N N N N N 38.956 26.527 -10.944 -4.910 0.701 1.221 H101 BBC 25 BBC H102 H102 H 0 0 N N N N N N 39.577 25.621 -12.235 -4.908 1.177 -0.494 H102 BBC 26 BBC H111 H111 H 0 0 N N N N N N 38.517 23.591 -11.226 -6.974 0.114 0.132 H111 BBC 27 BBC H112 H112 H 0 0 N N N N N N 39.625 24.338 -10.199 -6.161 -0.856 -0.947 H112 BBC 28 # 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 BBC N CA DOUB N N 1 BBC N H2 SING N N 2 BBC CA CB SING N N 3 BBC CA C SING N N 4 BBC CB SG SING N N 5 BBC CB HB1 SING N N 6 BBC CB HB2 SING N N 7 BBC SG C05 SING N N 8 BBC SG O12 DOUB N N 9 BBC C05 C08 SING N N 10 BBC C05 H051 SING N N 11 BBC C05 H052 SING N N 12 BBC C O SING N N 13 BBC C H1 SING N N 14 BBC C H3 SING N N 15 BBC O HO SING N N 16 BBC C08 C09 SING N N 17 BBC C08 H081 SING N N 18 BBC C08 H082 SING N N 19 BBC C09 C10 SING N N 20 BBC C09 H091 SING N N 21 BBC C09 H092 SING N N 22 BBC C10 N11 SING N N 23 BBC C10 H101 SING N N 24 BBC C10 H102 SING N N 25 BBC N11 H111 SING N N 26 BBC N11 H112 SING N N 27 # 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 BBC SMILES ACDLabs 10.04 "O=S(CC(=[N@H])CO)CCCCN" BBC InChI InChI 1.03 "InChI=1S/C7H16N2O2S/c8-3-1-2-4-12(11)6-7(9)5-10/h9-10H,1-6,8H2/b9-7+/t12-/m0/s1" BBC InChIKey InChI 1.03 VUEASHHOUFPCLO-CRALRDPISA-N BBC SMILES_CANONICAL CACTVS 3.385 "NCCCC[S@](=O)CC(=N)CO" BBC SMILES CACTVS 3.385 "NCCCC[S](=O)CC(=N)CO" BBC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(\CO)/C[S@@](=O)CCCCN" BBC SMILES "OpenEye OEToolkits" 1.7.5 "C(CCS(=O)CC(=N)CO)CN" # 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 BBC "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-[(S)-(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol" BBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(S)-4-aminobutylsulfinyl]-2-imino-propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBC "Create component" 2005-05-18 RCSB BBC "Modify descriptor" 2011-06-04 RCSB BBC "Modify descriptor" 2012-01-05 RCSB BBC "Modify coordinates" 2012-01-05 RCSB BBC "Modify backbone" 2023-11-03 PDBE #