data_SHM # _chem_comp.id SHM _chem_comp.name HOMOBIOTIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-04-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 258.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHM _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 1LCW _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 SHM C1 C1 C 0 1 N N R -4.680 34.414 10.153 0.672 -0.368 -4.003 C1 SHM 1 SHM C2 C2 C 0 1 N N S -5.976 34.489 10.974 0.023 -1.142 -2.851 C2 SHM 2 SHM N3 N3 N 0 1 N N N -5.676 35.566 11.929 -1.337 -0.586 -2.770 N3 SHM 3 SHM C4 C4 C 0 1 N N N -4.434 36.058 11.732 -1.480 0.357 -3.711 C4 SHM 4 SHM N5 N5 N 0 1 N N N -3.807 35.438 10.718 -0.385 0.547 -4.460 N5 SHM 5 SHM C6 C6 C 0 1 N N S -6.220 33.080 11.648 0.731 -0.942 -1.494 C6 SHM 6 SHM S7 S7 S 0 1 N N N -4.525 32.445 11.873 1.603 0.661 -1.770 S7 SHM 7 SHM C8 C8 C 0 1 N N N -3.985 33.019 10.225 1.905 0.457 -3.579 C8 SHM 8 SHM C9 C9 C 0 1 N N N -7.065 33.120 12.957 -0.284 -0.826 -0.356 C9 SHM 9 SHM C10 C10 C 0 1 N N N -7.505 31.740 13.462 0.449 -0.547 0.956 C10 SHM 10 SHM C11 C11 C 0 1 N N N -8.758 31.841 14.342 -0.566 -0.431 2.094 C11 SHM 11 SHM C12 C12 C 0 1 N N N -9.007 30.503 15.084 0.167 -0.152 3.407 C12 SHM 12 SHM C13 C13 C 0 1 N N N -9.242 29.332 14.084 -0.848 -0.036 4.545 C13 SHM 13 SHM C14 C14 C 0 1 N N N -10.569 29.436 13.348 -0.125 0.237 5.838 C14 SHM 14 SHM O15 O15 O 0 1 N N N -10.897 28.483 12.441 1.078 0.330 5.849 O15 SHM 15 SHM O16 O16 O 0 1 N N N -11.361 30.354 13.539 -0.819 0.378 6.978 O16 SHM 16 SHM O17 O17 O 0 1 N N N -3.935 36.965 12.399 -2.510 0.983 -3.871 O17 SHM 17 SHM H11 H11 H 0 1 N N N -4.903 34.574 9.072 0.941 -1.057 -4.804 H11 SHM 18 SHM H12 H12 H 0 1 N N N -6.911 34.706 10.407 -0.020 -2.204 -3.092 H12 SHM 19 SHM HN3 HN3 H 0 1 N N N -5.811 35.262 12.893 -2.019 -0.859 -2.138 HN3 SHM 20 SHM HN5 HN5 H 0 1 N N N -2.861 35.693 10.435 -0.303 1.186 -5.185 HN5 SHM 21 SHM H6 H6 H 0 1 N N N -6.855 32.413 11.019 1.442 -1.745 -1.301 H6 SHM 22 SHM H81 H81 H 0 1 N N N -2.883 33.024 10.057 1.923 1.423 -4.084 H81 SHM 23 SHM H82 H82 H 0 1 N N N -4.209 32.328 9.380 2.827 -0.094 -3.762 H82 SHM 24 SHM H11A 1H1 H 0 0 N N N -7.948 33.790 12.832 -0.841 -1.759 -0.270 H11A SHM 25 SHM H21 1H2 H 0 1 N N N -6.520 33.673 13.757 -0.974 -0.009 -0.567 H21 SHM 26 SHM H12A 2H1 H 0 0 N N N -6.676 31.214 13.990 1.006 0.385 0.870 H12A SHM 27 SHM H22 2H2 H 0 1 N N N -7.653 31.024 12.620 1.139 -1.364 1.167 H22 SHM 28 SHM H13 3H1 H 0 1 N N N -9.651 32.164 13.757 -1.123 -1.364 2.180 H13 SHM 29 SHM H23 3H2 H 0 1 N N N -8.701 32.703 15.048 -1.256 0.385 1.883 H23 SHM 30 SHM H14 4H1 H 0 1 N N N -9.845 30.591 15.814 0.724 0.780 3.321 H14 SHM 31 SHM H24 4H2 H 0 1 N N N -8.181 30.272 15.797 0.857 -0.969 3.618 H24 SHM 32 SHM H15 5H1 H 0 1 N N N -9.147 28.346 14.596 -1.406 -0.969 4.631 H15 SHM 33 SHM H25 5H2 H 0 1 N N N -8.394 29.246 13.365 -1.539 0.780 4.334 H25 SHM 34 SHM H16 H16 H 0 1 N N N -12.190 30.419 13.079 -0.355 0.554 7.808 H16 SHM 35 # # 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 SHM C1 C2 SING N N 1 SHM C1 N5 SING N N 2 SHM C1 C8 SING N N 3 SHM C1 H11 SING N N 4 SHM C2 N3 SING N N 5 SHM C2 C6 SING N N 6 SHM C2 H12 SING N N 7 SHM N3 C4 SING N N 8 SHM N3 HN3 SING N N 9 SHM C4 N5 SING N N 10 SHM C4 O17 DOUB N N 11 SHM N5 HN5 SING N N 12 SHM C6 S7 SING N N 13 SHM C6 C9 SING N N 14 SHM C6 H6 SING N N 15 SHM S7 C8 SING N N 16 SHM C8 H81 SING N N 17 SHM C8 H82 SING N N 18 SHM C9 C10 SING N N 19 SHM C9 H11A SING N N 20 SHM C9 H21 SING N N 21 SHM C10 C11 SING N N 22 SHM C10 H12A SING N N 23 SHM C10 H22 SING N N 24 SHM C11 C12 SING N N 25 SHM C11 H13 SING N N 26 SHM C11 H23 SING N N 27 SHM C12 C13 SING N N 28 SHM C12 H14 SING N N 29 SHM C12 H24 SING N N 30 SHM C13 C14 SING N N 31 SHM C13 H15 SING N N 32 SHM C13 H25 SING N N 33 SHM C14 O15 DOUB N N 34 SHM C14 O16 SING N N 35 SHM O16 H16 SING N N 36 # # 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 SHM SMILES ACDLabs 10.04 "O=C1NC2C(SCC2N1)CCCCCC(=O)O" SHM SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12" SHM SMILES CACTVS 3.341 "OC(=O)CCCCC[CH]1SC[CH]2NC(=O)N[CH]12" SHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O)N2" SHM SMILES "OpenEye OEToolkits" 1.5.0 "C1C2C(C(S1)CCCCCC(=O)O)NC(=O)N2" SHM InChI InChI 1.03 "InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1" SHM InChIKey InChI 1.03 CUIOUBJXOZHWNJ-NRPADANISA-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 SHM "SYSTEMATIC NAME" ACDLabs 10.04 "6-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]hexanoic acid" SHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]hexanoic 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 SHM "Create component" 2002-04-10 RCSB SHM "Modify descriptor" 2011-06-04 RCSB SHM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SHM _pdbx_chem_comp_synonyms.name "6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##