data_BN7 # _chem_comp.id BN7 _chem_comp.name "2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2018-03-29 _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 300.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BN7 _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 5VCQ _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 BN7 O O1 O 0 1 N N N 10.684 20.585 32.252 -3.334 1.414 -0.287 O BN7 1 BN7 C7 C1 C 0 1 N N N 11.193 19.769 31.506 -3.464 0.213 -0.280 C7 BN7 2 BN7 O1 O2 O 0 1 N N N 10.673 18.412 31.536 -4.686 -0.330 -0.163 O1 BN7 3 BN7 C8 C2 C 0 1 N N N 9.793 18.025 32.606 -5.806 0.586 -0.048 C8 BN7 4 BN7 C9 C3 C 0 1 N N N 8.353 17.762 32.156 -7.106 -0.210 0.076 C9 BN7 5 BN7 C10 C4 C 0 1 N N N 7.472 19.015 32.183 -7.096 -1.003 1.385 C10 BN7 6 BN7 C11 C5 C 0 1 N N N 7.731 16.692 33.053 -8.296 0.752 0.072 C11 BN7 7 BN7 C6 C6 C 0 1 N N N 12.319 20.183 30.574 -2.254 -0.676 -0.410 C6 BN7 8 BN7 C5 C7 C 0 1 N N N 12.066 21.596 30.036 -0.996 0.188 -0.528 C5 BN7 9 BN7 C4 C8 C 0 1 N N N 11.034 21.615 28.914 0.232 -0.715 -0.660 C4 BN7 10 BN7 C3 C9 C 0 1 N N N 10.759 23.029 28.405 1.489 0.149 -0.778 C3 BN7 11 BN7 C2 C10 C 0 1 N N S 9.657 22.998 27.339 2.718 -0.754 -0.910 C2 BN7 12 BN7 C12 C11 C 0 1 N N S 9.039 24.349 26.981 3.996 0.087 -1.092 C12 BN7 13 BN7 N N1 N 0 1 N N N 10.052 25.387 26.841 3.812 1.395 -0.444 N BN7 14 BN7 C13 C12 C 0 1 N N N 10.052 25.919 25.620 4.746 1.547 0.506 C13 BN7 15 BN7 O2 O3 O 0 1 N N N 10.813 26.799 25.228 4.828 2.541 1.202 O2 BN7 16 BN7 S S1 S 0 1 N N N 10.228 22.366 25.791 3.038 -1.652 0.662 S BN7 17 BN7 C1 C13 C 0 1 N N N 8.856 22.965 24.872 4.846 -1.831 0.372 C1 BN7 18 BN7 C C14 C 0 1 N N R 8.441 24.269 25.556 5.205 -0.525 -0.374 C BN7 19 BN7 N1 N2 N 0 1 N N N 9.114 25.354 24.867 5.580 0.505 0.619 N1 BN7 20 BN7 H1 H1 H 0 1 N N N 10.187 17.106 33.064 -5.676 1.210 0.837 H1 BN7 21 BN7 H2 H2 H 0 1 N N N 9.781 18.831 33.354 -5.850 1.219 -0.934 H2 BN7 22 BN7 H3 H3 H 0 1 N N N 8.377 17.379 31.125 -7.192 -0.898 -0.765 H3 BN7 23 BN7 H4 H4 H 0 1 N N N 6.456 18.757 31.850 -8.022 -1.570 1.473 H4 BN7 24 BN7 H5 H5 H 0 1 N N N 7.432 19.413 33.208 -6.248 -1.688 1.388 H5 BN7 25 BN7 H6 H6 H 0 1 N N N 7.896 19.776 31.511 -7.010 -0.315 2.226 H6 BN7 26 BN7 H7 H7 H 0 1 N N N 8.359 15.789 33.038 -8.210 1.440 0.913 H7 BN7 27 BN7 H8 H8 H 0 1 N N N 7.661 17.072 34.083 -8.303 1.317 -0.860 H8 BN7 28 BN7 H9 H9 H 0 1 N N N 6.725 16.444 32.684 -9.222 0.184 0.160 H9 BN7 29 BN7 H10 H10 H 0 1 N N N 12.372 19.477 29.732 -2.175 -1.314 0.470 H10 BN7 30 BN7 H11 H11 H 0 1 N N N 13.271 20.169 31.125 -2.353 -1.297 -1.301 H11 BN7 31 BN7 H12 H12 H 0 1 N N N 13.013 22.002 29.652 -1.075 0.825 -1.408 H12 BN7 32 BN7 H13 H13 H 0 1 N N N 11.703 22.228 30.860 -0.897 0.808 0.363 H13 BN7 33 BN7 H14 H14 H 0 1 N N N 10.094 21.185 29.290 0.310 -1.353 0.221 H14 BN7 34 BN7 H15 H15 H 0 1 N N N 11.408 21.005 28.079 0.133 -1.336 -1.551 H15 BN7 35 BN7 H16 H16 H 0 1 N N N 11.679 23.443 27.966 1.411 0.787 -1.658 H16 BN7 36 BN7 H17 H17 H 0 1 N N N 10.436 23.662 29.245 1.588 0.770 0.113 H17 BN7 37 BN7 H18 H18 H 0 1 N N N 8.859 22.319 27.673 2.594 -1.453 -1.737 H18 BN7 38 BN7 H19 H19 H 0 1 N N N 8.264 24.629 27.709 4.214 0.219 -2.152 H19 BN7 39 BN7 H20 H20 H 0 1 N N N 10.673 25.666 27.574 3.126 2.043 -0.668 H20 BN7 40 BN7 H21 H21 H 0 1 N N N 8.030 22.239 24.897 5.392 -1.901 1.313 H21 BN7 41 BN7 H22 H22 H 0 1 N N N 9.146 23.154 23.828 5.041 -2.701 -0.256 H22 BN7 42 BN7 H23 H23 H 0 1 N N N 7.347 24.387 25.573 6.022 -0.703 -1.074 H23 BN7 43 BN7 H24 H24 H 0 1 N N N 8.897 25.643 23.934 6.311 0.436 1.253 H24 BN7 44 # 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 BN7 N1 C SING N N 1 BN7 N1 C13 SING N N 2 BN7 C1 C SING N N 3 BN7 C1 S SING N N 4 BN7 O2 C13 DOUB N N 5 BN7 C C12 SING N N 6 BN7 C13 N SING N N 7 BN7 S C2 SING N N 8 BN7 N C12 SING N N 9 BN7 C12 C2 SING N N 10 BN7 C2 C3 SING N N 11 BN7 C3 C4 SING N N 12 BN7 C4 C5 SING N N 13 BN7 C5 C6 SING N N 14 BN7 C6 C7 SING N N 15 BN7 C7 O1 SING N N 16 BN7 C7 O DOUB N N 17 BN7 O1 C8 SING N N 18 BN7 C9 C10 SING N N 19 BN7 C9 C8 SING N N 20 BN7 C9 C11 SING N N 21 BN7 C8 H1 SING N N 22 BN7 C8 H2 SING N N 23 BN7 C9 H3 SING N N 24 BN7 C10 H4 SING N N 25 BN7 C10 H5 SING N N 26 BN7 C10 H6 SING N N 27 BN7 C11 H7 SING N N 28 BN7 C11 H8 SING N N 29 BN7 C11 H9 SING N N 30 BN7 C6 H10 SING N N 31 BN7 C6 H11 SING N N 32 BN7 C5 H12 SING N N 33 BN7 C5 H13 SING N N 34 BN7 C4 H14 SING N N 35 BN7 C4 H15 SING N N 36 BN7 C3 H16 SING N N 37 BN7 C3 H17 SING N N 38 BN7 C2 H18 SING N N 39 BN7 C12 H19 SING N N 40 BN7 N H20 SING N N 41 BN7 C1 H21 SING N N 42 BN7 C1 H22 SING N N 43 BN7 C H23 SING N N 44 BN7 N1 H24 SING N N 45 # 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 BN7 SMILES ACDLabs 12.01 "O=C(OCC(C)C)CCCCC2C1NC(=O)NC1CS2" BN7 InChI InChI 1.03 "InChI=1S/C14H24N2O3S/c1-9(2)7-19-12(17)6-4-3-5-11-13-10(8-20-11)15-14(18)16-13/h9-11,13H,3-8H2,1-2H3,(H2,15,16,18)/t10-,11-,13-/m0/s1" BN7 InChIKey InChI 1.03 TYWDFVAUHFABAM-GVXVVHGQSA-N BN7 SMILES_CANONICAL CACTVS 3.385 "CC(C)COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12" BN7 SMILES CACTVS 3.385 "CC(C)COC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12" BN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2" BN7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)COC(=O)CCCCC1C2C(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 BN7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methylpropyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" BN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methylpropyl 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BN7 "Create component" 2017-04-03 RCSB BN7 "Initial release" 2018-04-04 RCSB #