data_B6X # _chem_comp.id B6X _chem_comp.name "(3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-17 _chem_comp.pdbx_modified_date 2019-06-07 _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 248.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6X _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 6J39 _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 B6X OAB O1 O 0 1 N N N -15.590 -5.483 33.233 -1.918 -2.959 -1.050 OAB B6X 1 B6X CAN C1 C 0 1 N N N -14.964 -6.379 33.849 -1.798 -2.739 0.132 CAN B6X 2 B6X OAD O2 O 0 1 N N N -15.246 -6.799 34.995 -2.082 -3.699 1.026 OAD B6X 3 B6X CAK C2 C 0 1 N N N -13.735 -6.942 33.182 -1.323 -1.388 0.602 CAK B6X 4 B6X SAM S1 S 0 1 N N N -14.338 -8.449 32.342 -1.018 -0.321 -0.833 SAM B6X 5 B6X CAP C3 C 0 1 N N R -12.827 -9.442 32.213 -0.576 1.266 -0.074 CAP B6X 6 B6X CAL C4 C 0 1 N N N -13.117 -10.911 32.553 -1.708 1.724 0.847 CAL B6X 7 B6X CAO C5 C 0 1 N N N -14.100 -11.551 31.554 -2.936 2.022 0.025 CAO B6X 8 B6X OAE O3 O 0 1 N N N -14.985 -10.838 31.021 -2.876 1.995 -1.181 OAE B6X 9 B6X OAC O4 O 0 1 N N N -13.996 -12.785 31.417 -4.095 2.317 0.633 OAC B6X 10 B6X CAJ C6 C 0 1 N N N -12.045 -9.402 30.894 0.709 1.102 0.739 CAJ B6X 11 B6X CAI C7 C 0 1 N N N -12.547 -8.298 29.980 1.869 0.766 -0.201 CAI B6X 12 B6X CAH C8 C 0 1 N N N -11.372 -7.754 29.153 3.154 0.602 0.613 CAH B6X 13 B6X CAG C9 C 0 1 N N N -10.871 -8.785 28.148 4.313 0.265 -0.327 CAG B6X 14 B6X CAF C10 C 0 1 N N N -11.632 -8.564 26.843 5.599 0.101 0.487 CAF B6X 15 B6X CAA C11 C 0 1 N N N -11.129 -9.576 25.771 6.758 -0.235 -0.453 CAA B6X 16 B6X H1 H1 H 0 1 N N N -16.006 -6.335 35.325 -2.380 -4.550 0.676 H1 B6X 17 B6X H2 H2 H 0 1 N N N -12.965 -7.191 33.927 -2.086 -0.936 1.236 H2 B6X 18 B6X H3 H3 H 0 1 N N N -13.323 -6.227 32.454 -0.401 -1.505 1.171 H3 B6X 19 B6X H4 H4 H 0 1 N N N -12.167 -9.047 32.999 -0.419 2.011 -0.855 H4 B6X 20 B6X H5 H5 H 0 1 N N N -13.552 -10.963 33.562 -1.934 0.935 1.565 H5 B6X 21 B6X H6 H6 H 0 1 N N N -12.172 -11.474 32.532 -1.401 2.623 1.381 H6 B6X 22 B6X H7 H7 H 0 1 N N N -14.689 -13.100 30.848 -4.855 2.501 0.064 H7 B6X 23 B6X H8 H8 H 0 1 N N N -12.159 -10.369 30.382 0.927 2.031 1.267 H8 B6X 24 B6X H9 H9 H 0 1 N N N -10.982 -9.227 31.115 0.582 0.296 1.462 H9 B6X 25 B6X H10 H10 H 0 1 N N N -12.978 -7.487 30.585 1.651 -0.163 -0.728 H10 B6X 26 B6X H11 H11 H 0 1 N N N -13.317 -8.701 29.305 1.997 1.572 -0.923 H11 B6X 27 B6X H12 H12 H 0 1 N N N -10.549 -7.488 29.833 3.371 1.531 1.140 H12 B6X 28 B6X H13 H13 H 0 1 N N N -11.703 -6.857 28.610 3.026 -0.205 1.336 H13 B6X 29 B6X H14 H14 H 0 1 N N N -11.061 -9.800 28.526 4.096 -0.664 -0.854 H14 B6X 30 B6X H15 H15 H 0 1 N N N -9.792 -8.652 27.980 4.441 1.072 -1.049 H15 B6X 31 B6X H16 H16 H 0 1 N N N -11.460 -7.537 26.487 5.816 1.030 1.014 H16 B6X 32 B6X H17 H17 H 0 1 N N N -12.708 -8.717 27.015 5.471 -0.705 1.209 H17 B6X 33 B6X H18 H18 H 0 1 N N N -11.677 -9.417 24.830 6.541 -1.164 -0.980 H18 B6X 34 B6X H19 H19 H 0 1 N N N -10.053 -9.423 25.599 6.886 0.571 -1.175 H19 B6X 35 B6X H20 H20 H 0 1 N N N -11.301 -10.603 26.127 7.674 -0.352 0.127 H20 B6X 36 # # 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 B6X CAA CAF SING N N 1 B6X CAF CAG SING N N 2 B6X CAG CAH SING N N 3 B6X CAH CAI SING N N 4 B6X CAI CAJ SING N N 5 B6X CAJ CAP SING N N 6 B6X OAE CAO DOUB N N 7 B6X OAC CAO SING N N 8 B6X CAO CAL SING N N 9 B6X CAP SAM SING N N 10 B6X CAP CAL SING N N 11 B6X SAM CAK SING N N 12 B6X CAK CAN SING N N 13 B6X OAB CAN DOUB N N 14 B6X CAN OAD SING N N 15 B6X OAD H1 SING N N 16 B6X CAK H2 SING N N 17 B6X CAK H3 SING N N 18 B6X CAP H4 SING N N 19 B6X CAL H5 SING N N 20 B6X CAL H6 SING N N 21 B6X OAC H7 SING N N 22 B6X CAJ H8 SING N N 23 B6X CAJ H9 SING N N 24 B6X CAI H10 SING N N 25 B6X CAI H11 SING N N 26 B6X CAH H12 SING N N 27 B6X CAH H13 SING N N 28 B6X CAG H14 SING N N 29 B6X CAG H15 SING N N 30 B6X CAF H16 SING N N 31 B6X CAF H17 SING N N 32 B6X CAA H18 SING N N 33 B6X CAA H19 SING N N 34 B6X CAA H20 SING N N 35 # # 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 B6X SMILES ACDLabs 12.01 "O=C(O)CSC(CC(=O)O)CCCCCC" B6X InChI InChI 1.03 "InChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1" B6X InChIKey InChI 1.03 YVPPUISYPJOKND-SECBINFHSA-N B6X SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@H](CC(O)=O)SCC(O)=O" B6X SMILES CACTVS 3.385 "CCCCCC[CH](CC(O)=O)SCC(O)=O" B6X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC[C@H](CC(=O)O)SCC(=O)O" B6X SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCC(CC(=O)O)SCC(=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 B6X "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid" B6X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-(2-hydroxy-2-oxoethylsulfanyl)nonanoic 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 B6X "Create component" 2019-01-17 RCSB B6X "Initial release" 2019-06-12 RCSB ##