data_BC4 # _chem_comp.id BC4 _chem_comp.name "(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "biotin acetylene" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-17 _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 224.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BC4 _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 4HA8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BC4 CAA CAA C 0 1 N N N 52.545 18.650 19.837 -6.481 1.079 0.388 CAA BC4 1 BC4 CAC CAC C 0 1 N N N 51.318 18.625 19.809 -5.567 0.356 0.247 CAC BC4 2 BC4 CAD CAD C 0 1 N N N 49.789 18.609 19.887 -4.422 -0.552 0.071 CAD BC4 3 BC4 CAE CAE C 0 1 N N N 49.171 17.175 20.099 -3.155 0.269 -0.180 CAE BC4 4 BC4 CAF CAF C 0 1 N N N 47.854 17.084 20.915 -1.964 -0.674 -0.364 CAF BC4 5 BC4 CAG CAG C 0 1 N N N 48.015 16.798 22.411 -0.698 0.147 -0.615 CAG BC4 6 BC4 CAM CAM C 0 1 N N S 46.691 16.309 23.006 0.493 -0.797 -0.799 CAM BC4 7 BC4 SAK SAK S 0 1 N N N 46.474 17.049 24.649 0.961 -1.574 0.801 SAK BC4 8 BC4 CAH CAH C 0 1 N N N 45.385 15.770 25.238 2.724 -1.825 0.340 CAH BC4 9 BC4 CAN CAN C 0 1 N N R 46.023 14.517 24.662 3.026 -0.590 -0.532 CAN BC4 10 BC4 CAO CAO C 0 1 N N S 46.830 14.839 23.389 1.762 -0.007 -1.176 CAO BC4 11 BC4 NAJ NAJ N 0 1 N N N 48.217 14.540 23.762 1.671 1.351 -0.619 NAJ BC4 12 BC4 CAL CAL C 0 1 N N N 48.247 14.111 25.019 2.701 1.551 0.215 CAL BC4 13 BC4 OAB OAB O 0 1 N N N 49.279 13.791 25.634 2.873 2.593 0.818 OAB BC4 14 BC4 NAI NAI N 0 1 N N N 47.045 14.114 25.593 3.522 0.498 0.325 NAI BC4 15 BC4 H1 H1 H 0 1 N N N 53.605 18.672 19.861 -7.298 1.727 0.514 H1 BC4 16 BC4 H2 H2 H 0 1 N N N 49.479 19.247 20.728 -4.293 -1.153 0.970 H2 BC4 17 BC4 H3 H3 H 0 1 N N N 49.391 19.022 18.948 -4.605 -1.207 -0.781 H3 BC4 18 BC4 H4 H4 H 0 1 N N N 48.974 16.749 19.104 -3.284 0.871 -1.080 H4 BC4 19 BC4 H5 H5 H 0 1 N N N 49.924 16.563 20.617 -2.972 0.924 0.671 H5 BC4 20 BC4 H6 H6 H 0 1 N N N 47.325 18.043 20.810 -1.835 -1.276 0.536 H6 BC4 21 BC4 H7 H7 H 0 1 N N N 47.243 16.278 20.481 -2.148 -1.329 -1.216 H7 BC4 22 BC4 H8 H8 H 0 1 N N N 48.784 16.024 22.551 -0.827 0.748 -1.515 H8 BC4 23 BC4 H9 H9 H 0 1 N N N 48.325 17.720 22.925 -0.515 0.802 0.237 H9 BC4 24 BC4 H10 H10 H 0 1 N N N 45.814 16.526 22.378 0.271 -1.555 -1.550 H10 BC4 25 BC4 H11 H11 H 0 1 N N N 45.365 15.738 26.337 3.358 -1.835 1.227 H11 BC4 26 BC4 H12 H12 H 0 1 N N N 44.363 15.909 24.856 2.847 -2.744 -0.232 H12 BC4 27 BC4 H13 H13 H 0 1 N N N 45.278 13.730 24.476 3.764 -0.837 -1.294 H13 BC4 28 BC4 H14 H14 H 0 1 N N N 46.497 14.197 22.560 1.870 0.036 -2.260 H14 BC4 29 BC4 H15 H15 H 0 1 N N N 49.013 14.643 23.165 0.978 1.998 -0.823 H15 BC4 30 BC4 H16 H16 H 0 1 N N N 46.874 13.868 26.547 4.317 0.460 0.880 H16 BC4 31 # # 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 BC4 CAC CAA TRIP N N 1 BC4 CAC CAD SING N N 2 BC4 CAD CAE SING N N 3 BC4 CAE CAF SING N N 4 BC4 CAF CAG SING N N 5 BC4 CAG CAM SING N N 6 BC4 CAM CAO SING N N 7 BC4 CAM SAK SING N N 8 BC4 CAO NAJ SING N N 9 BC4 CAO CAN SING N N 10 BC4 NAJ CAL SING N N 11 BC4 SAK CAH SING N N 12 BC4 CAN CAH SING N N 13 BC4 CAN NAI SING N N 14 BC4 CAL NAI SING N N 15 BC4 CAL OAB DOUB N N 16 BC4 CAA H1 SING N N 17 BC4 CAD H2 SING N N 18 BC4 CAD H3 SING N N 19 BC4 CAE H4 SING N N 20 BC4 CAE H5 SING N N 21 BC4 CAF H6 SING N N 22 BC4 CAF H7 SING N N 23 BC4 CAG H8 SING N N 24 BC4 CAG H9 SING N N 25 BC4 CAM H10 SING N N 26 BC4 CAH H11 SING N N 27 BC4 CAH H12 SING N N 28 BC4 CAN H13 SING N N 29 BC4 CAO H14 SING N N 30 BC4 NAJ H15 SING N N 31 BC4 NAI H16 SING N N 32 # # 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 BC4 SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC#C" BC4 InChI InChI 1.03 "InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1" BC4 InChIKey InChI 1.03 MGFIEEWTLUFGHD-GUBZILKMSA-N BC4 SMILES_CANONICAL CACTVS 3.385 "O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1" BC4 SMILES CACTVS 3.385 "O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1" BC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2" BC4 SMILES "OpenEye OEToolkits" 1.7.6 "C#CCCCCC1C2C(CS1)NC(=O)N2" # # 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 BC4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" BC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3aS,4S,6aR)-4-hex-5-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BC4 "Create component" 2013-10-17 PDBJ BC4 "Initial release" 2013-10-30 RCSB BC4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BC4 _pdbx_chem_comp_synonyms.name "biotin acetylene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##