data_LPM # _chem_comp.id LPM _chem_comp.name "6,8-DIMERCAPTO-OCTANOIC ACID AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O S2" _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 207.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LPM _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 1EAB _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 LPM C1 C1 C 0 1 N N N 52.955 37.318 28.703 0.304 0.035 4.880 C1 LPM 1 LPM O O O 0 1 N N N 54.117 37.311 29.108 1.366 0.618 4.813 O LPM 2 LPM N N N 0 1 N N N 52.715 37.443 27.409 -0.242 -0.232 6.082 N LPM 3 LPM C2 C2 C 0 1 N N N 51.809 37.238 29.698 -0.402 -0.389 3.619 C2 LPM 4 LPM C3 C3 C 0 1 N N N 50.785 36.139 29.489 0.425 0.031 2.403 C3 LPM 5 LPM C4 C4 C 0 1 N N N 49.760 36.325 28.331 -0.293 -0.399 1.123 C4 LPM 6 LPM C5 C5 C 0 1 N N N 48.353 36.959 28.543 0.534 0.021 -0.092 C5 LPM 7 LPM C6 C6 C 0 1 N N R 47.202 36.135 27.989 -0.183 -0.410 -1.372 C6 LPM 8 LPM S6 S6 S 0 1 N N N 47.677 35.259 26.481 -1.814 0.380 -1.447 S6 LPM 9 LPM C7 C7 C 0 1 N N N 46.630 35.151 28.966 0.644 0.011 -2.588 C7 LPM 10 LPM C8 C8 C 0 1 N N N 45.616 34.264 28.274 -0.074 -0.420 -3.868 C8 LPM 11 LPM S8 S8 S 0 1 N N N 44.504 33.397 29.420 0.907 0.079 -5.310 S8 LPM 12 LPM HN1 1HN H 0 1 N N N 53.484 37.496 26.741 0.212 0.041 6.894 HN1 LPM 13 LPM HN2 2HN H 0 1 N N N 51.751 37.448 27.073 -1.093 -0.694 6.136 HN2 LPM 14 LPM H21 1H2 H 0 1 N N N 52.220 37.169 30.732 -0.523 -1.473 3.618 H21 LPM 15 LPM H22 2H2 H 0 1 N N N 51.290 38.223 29.745 -1.382 0.085 3.574 H22 LPM 16 LPM H31 1H3 H 0 1 N N N 51.310 35.163 29.364 0.546 1.115 2.404 H31 LPM 17 LPM H32 2H3 H 0 1 N N N 50.236 35.959 30.442 1.404 -0.443 2.448 H32 LPM 18 LPM H41 1H4 H 0 1 N N N 50.268 36.901 27.523 -0.414 -1.483 1.122 H41 LPM 19 LPM H42 2H4 H 0 1 N N N 49.609 35.328 27.853 -1.272 0.075 1.078 H42 LPM 20 LPM H51 1H5 H 0 1 N N N 48.186 37.182 29.622 0.655 1.105 -0.091 H51 LPM 21 LPM H52 2H5 H 0 1 N N N 48.326 37.993 28.127 1.514 -0.453 -0.047 H52 LPM 22 LPM H6 H6 H 0 1 N N N 46.405 36.881 27.762 -0.304 -1.493 -1.373 H6 LPM 23 LPM HS6 HS6 H 0 1 N N N 46.957 34.744 26.134 -1.447 1.674 -1.436 HS6 LPM 24 LPM H71 1H7 H 0 1 N N N 47.424 34.558 29.475 0.765 1.094 -2.587 H71 LPM 25 LPM H72 2H7 H 0 1 N N N 46.201 35.654 29.863 1.623 -0.463 -2.543 H72 LPM 26 LPM H81 1H8 H 0 1 N N N 45.032 34.845 27.522 -0.195 -1.503 -3.869 H81 LPM 27 LPM H82 2H8 H 0 1 N N N 46.124 33.540 27.595 -1.053 0.055 -3.913 H82 LPM 28 LPM HS8 HS8 H 0 1 N N N 43.868 32.840 28.985 0.120 -0.381 -6.299 HS8 LPM 29 # 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 LPM C1 O DOUB N N 1 LPM C1 N SING N N 2 LPM C1 C2 SING N N 3 LPM N HN1 SING N N 4 LPM N HN2 SING N N 5 LPM C2 C3 SING N N 6 LPM C2 H21 SING N N 7 LPM C2 H22 SING N N 8 LPM C3 C4 SING N N 9 LPM C3 H31 SING N N 10 LPM C3 H32 SING N N 11 LPM C4 C5 SING N N 12 LPM C4 H41 SING N N 13 LPM C4 H42 SING N N 14 LPM C5 C6 SING N N 15 LPM C5 H51 SING N N 16 LPM C5 H52 SING N N 17 LPM C6 S6 SING N N 18 LPM C6 C7 SING N N 19 LPM C6 H6 SING N N 20 LPM S6 HS6 SING N N 21 LPM C7 C8 SING N N 22 LPM C7 H71 SING N N 23 LPM C7 H72 SING N N 24 LPM C8 S8 SING N N 25 LPM C8 H81 SING N N 26 LPM C8 H82 SING N N 27 LPM S8 HS8 SING N N 28 # 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 LPM SMILES ACDLabs 10.04 "O=C(N)CCCCC(S)CCS" LPM SMILES_CANONICAL CACTVS 3.341 "NC(=O)CCCC[C@@H](S)CCS" LPM SMILES CACTVS 3.341 "NC(=O)CCCC[CH](S)CCS" LPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)N)C[C@H](CCS)S" LPM SMILES "OpenEye OEToolkits" 1.5.0 "C(CCC(=O)N)CC(CCS)S" LPM InChI InChI 1.03 "InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1" LPM InChIKey InChI 1.03 VLYUGYAKYZETRF-SSDOTTSWSA-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 LPM "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-6,8-disulfanyloctanamide" LPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-6,8-bis-sulfanyloctanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPM "Create component" 1999-07-08 RCSB LPM "Modify descriptor" 2011-06-04 RCSB #