data_OSS # _chem_comp.id OSS _chem_comp.name "6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H23 N O3 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 313.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OSS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HTP _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 OSS C1 C1 C 0 1 N N N -6.708 26.046 -4.312 0.569 -0.341 -6.068 C1 OSS 1 OSS O1 O1 O 0 1 N N N -5.738 26.217 -5.054 -0.207 0.552 -6.307 O1 OSS 2 OSS O2 O2 O 0 1 N Y N -7.921 26.437 -4.667 1.164 -1.000 -7.075 O2 OSS 3 OSS C2 C2 C 0 1 N N N -6.618 25.389 -2.933 0.870 -0.716 -4.640 C2 OSS 4 OSS C3 C3 C 0 1 N N N -5.886 24.049 -2.827 0.067 0.181 -3.697 C3 OSS 5 OSS C4 C4 C 0 1 N N N -6.597 23.197 -1.790 0.373 -0.199 -2.247 C4 OSS 6 OSS C5 C5 C 0 1 N N N -6.077 23.494 -0.403 -0.429 0.699 -1.304 C5 OSS 7 OSS C6 C6 C 0 1 N N S -6.846 22.832 0.738 -0.224 0.235 0.139 C6 OSS 8 OSS C7 C7 C 0 1 N N N -6.734 21.316 0.666 1.237 0.447 0.539 C7 OSS 9 OSS C8 C8 C 0 1 N N N -7.432 20.491 1.760 1.443 -0.015 1.983 C8 OSS 10 OSS S9 S9 S 0 1 N N N -7.540 18.685 1.471 3.175 0.235 2.457 S9 OSS 11 OSS C10 C10 C 0 1 N N N -6.820 18.077 3.013 3.128 -0.382 4.162 C10 OSS 12 OSS N11 N11 N 0 1 N N N -5.443 17.639 2.874 4.465 -0.271 4.761 N11 OSS 13 OSS S12 S12 S 0 1 N N N -6.194 23.374 2.326 -1.298 1.196 1.241 S12 OSS 14 OSS S13 S13 S 0 1 N N N -5.644 25.328 2.465 -3.123 0.420 0.724 S13 OSS 15 OSS C14 C14 C 0 1 N N N -3.885 25.384 2.089 -3.229 -0.951 1.907 C14 OSS 16 OSS C15 C15 C 0 1 N N N -3.077 24.399 2.923 -3.168 -0.400 3.333 C15 OSS 17 OSS O16 O16 O 0 1 N N N -3.246 24.582 4.328 -3.251 -1.481 4.265 O16 OSS 18 OSS HO2 HO2 H 0 1 N N N -8.668 26.305 -4.095 0.971 -0.760 -7.991 HO2 OSS 19 OSS H21 1H2 H 0 1 N N N -6.168 26.110 -2.211 1.935 -0.586 -4.447 H21 OSS 20 OSS H22 2H2 H 0 1 N N N -7.644 25.280 -2.510 0.595 -1.757 -4.472 H22 OSS 21 OSS H31 1H3 H 0 1 N N N -5.788 23.534 -3.811 -0.997 0.051 -3.890 H31 OSS 22 OSS H32 2H3 H 0 1 N N N -4.798 24.169 -2.610 0.342 1.222 -3.865 H32 OSS 23 OSS H41 1H4 H 0 1 N N N -7.704 23.313 -1.849 1.438 -0.068 -2.054 H41 OSS 24 OSS H42 2H4 H 0 1 N N N -6.529 22.110 -2.032 0.098 -1.240 -2.079 H42 OSS 25 OSS H51 1H5 H 0 1 N N N -4.994 23.234 -0.336 -1.488 0.638 -1.557 H51 OSS 26 OSS H52 2H5 H 0 1 N N N -6.025 24.596 -0.241 -0.090 1.729 -1.406 H52 OSS 27 OSS H6 H6 H 0 1 N N N -7.915 23.129 0.638 -0.473 -0.822 0.220 H6 OSS 28 OSS H71 1H7 H 0 1 N N N -7.085 20.969 -0.334 1.486 1.505 0.458 H71 OSS 29 OSS H72 2H7 H 0 1 N N N -5.657 21.029 0.622 1.882 -0.129 -0.122 H72 OSS 30 OSS H81 1H8 H 0 1 N N N -6.947 20.686 2.745 1.193 -1.073 2.064 H81 OSS 31 OSS H82 2H8 H 0 1 N N N -8.450 20.903 1.950 0.797 0.561 2.645 H82 OSS 32 OSS H101 1H10 H 0 0 N N N -6.912 18.840 3.820 2.815 -1.426 4.162 H101 OSS 33 OSS H102 2H10 H 0 0 N N N -7.449 17.267 3.451 2.419 0.208 4.743 H102 OSS 34 OSS HN11 1HN1 H 0 0 N N N -5.036 17.295 3.744 4.391 -0.624 5.703 HN11 OSS 35 OSS HN12 2HN1 H 0 0 N N N -4.866 18.379 2.473 5.061 -0.910 4.258 HN12 OSS 36 OSS H141 1H14 H 0 0 N N N -3.703 25.230 0.999 -4.168 -1.484 1.763 H141 OSS 37 OSS H142 2H14 H 0 0 N N N -3.485 26.419 2.193 -2.395 -1.634 1.746 H142 OSS 38 OSS H151 1H15 H 0 0 N N N -3.306 23.348 2.629 -2.228 0.132 3.478 H151 OSS 39 OSS H152 2H15 H 0 0 N N N -1.997 24.435 2.645 -4.002 0.282 3.494 H152 OSS 40 OSS HO6 HO6 H 0 1 N N N -2.741 23.967 4.848 -3.210 -1.091 5.149 HO6 OSS 41 # 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 OSS C1 O1 DOUB N N 1 OSS C1 O2 SING N N 2 OSS C1 C2 SING N N 3 OSS O2 HO2 SING N N 4 OSS C2 C3 SING N N 5 OSS C2 H21 SING N N 6 OSS C2 H22 SING N N 7 OSS C3 C4 SING N N 8 OSS C3 H31 SING N N 9 OSS C3 H32 SING N N 10 OSS C4 C5 SING N N 11 OSS C4 H41 SING N N 12 OSS C4 H42 SING N N 13 OSS C5 C6 SING N N 14 OSS C5 H51 SING N N 15 OSS C5 H52 SING N N 16 OSS C6 C7 SING N N 17 OSS C6 S12 SING N N 18 OSS C6 H6 SING N N 19 OSS C7 C8 SING N N 20 OSS C7 H71 SING N N 21 OSS C7 H72 SING N N 22 OSS C8 S9 SING N N 23 OSS C8 H81 SING N N 24 OSS C8 H82 SING N N 25 OSS S9 C10 SING N N 26 OSS C10 N11 SING N N 27 OSS C10 H101 SING N N 28 OSS C10 H102 SING N N 29 OSS N11 HN11 SING N N 30 OSS N11 HN12 SING N N 31 OSS S12 S13 SING N N 32 OSS S13 C14 SING N N 33 OSS C14 C15 SING N N 34 OSS C14 H141 SING N N 35 OSS C14 H142 SING N N 36 OSS C15 O16 SING N N 37 OSS C15 H151 SING N N 38 OSS C15 H152 SING N N 39 OSS O16 HO6 SING N N 40 # 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 OSS SMILES ACDLabs 10.04 "O=C(O)CCCCC(SSCCO)CCSCN" OSS SMILES_CANONICAL CACTVS 3.341 "NCSCC[C@H](CCCCC(O)=O)SSCCO" OSS SMILES CACTVS 3.341 "NCSCC[CH](CCCCC(O)=O)SSCCO" OSS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)O)C[C@@H](CCSCN)SSCCO" OSS SMILES "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)O)CC(CCSCN)SSCCO" OSS InChI InChI 1.03 "InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1" OSS InChIKey InChI 1.03 BFRWEULQQALYNZ-JTQLQIEISA-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 OSS "SYSTEMATIC NAME" ACDLabs 10.04 "(6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid" OSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic 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 OSS "Create component" 1999-07-08 RCSB OSS "Modify descriptor" 2011-06-04 RCSB #