data_BNI # _chem_comp.id BNI _chem_comp.name "5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIOTINYL P-NITROANILINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 364.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNI _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 1IJ8 _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 BNI C1 C1 C 0 1 N N N -4.478 31.383 28.456 -1.822 -0.790 -0.146 C1 BNI 1 BNI C10 C10 C 0 1 N N N -4.981 29.983 27.917 -0.483 -1.461 -0.310 C10 BNI 2 BNI C9 C9 C 0 1 N N N -3.632 29.297 27.638 0.609 -0.397 -0.439 C9 BNI 3 BNI C8 C8 C 0 1 N N N -3.269 28.560 26.384 1.968 -1.078 -0.606 C8 BNI 4 BNI C7 C7 C 0 1 N N N -2.528 29.718 25.716 3.060 -0.014 -0.735 C7 BNI 5 BNI C2 C2 C 0 1 N N S -1.826 29.778 24.335 4.420 -0.695 -0.902 C2 BNI 6 BNI C6 C6 C 0 1 N N N -1.270 29.824 21.778 6.760 -1.347 0.433 C6 BNI 7 BNI C4 C4 C 0 1 N N S -0.682 28.722 23.987 5.544 0.347 -1.078 C4 BNI 8 BNI C5 C5 C 0 1 N N R -0.197 28.973 22.567 6.838 -0.013 -0.340 C5 BNI 9 BNI C3 C3 C 0 1 N N N -0.427 26.715 22.885 6.011 1.959 0.482 C3 BNI 10 BNI O2 O2 O 0 1 N N N -5.318 32.192 28.778 -1.896 0.421 -0.133 O2 BNI 11 BNI O3 O3 O 0 1 N N N -0.406 25.521 22.629 5.910 2.969 1.152 O3 BNI 12 BNI N1 N1 N 0 1 N N N -0.073 27.656 21.986 7.020 1.088 0.619 N1 BNI 13 BNI N2 N2 N 0 1 N N N -0.803 27.264 24.087 5.124 1.616 -0.462 N2 BNI 14 BNI S1 S1 S 0 1 N N N -2.819 29.648 22.860 4.938 -1.532 0.660 S1 BNI 15 BNI N17 N17 N 0 1 N N N -3.126 31.585 28.515 -2.937 -1.535 -0.013 N17 BNI 16 BNI C18 C18 C 0 1 Y N N -2.331 32.362 29.351 -4.192 -0.916 0.024 C18 BNI 17 BNI C20 C20 C 0 1 Y N N -2.531 33.768 29.600 -4.420 0.239 -0.713 C20 BNI 18 BNI C21 C21 C 0 1 Y N N -1.622 34.471 30.498 -5.659 0.848 -0.674 C21 BNI 19 BNI C22 C22 C 0 1 Y N N -0.511 33.756 31.144 -6.672 0.309 0.099 C22 BNI 20 BNI C23 C23 C 0 1 Y N N -0.330 32.357 30.881 -6.446 -0.838 0.838 C23 BNI 21 BNI C24 C24 C 0 1 Y N N -1.226 31.676 30.001 -5.211 -1.454 0.799 C24 BNI 22 BNI N25 N25 N 1 1 N N N 0.465 34.468 32.096 -7.998 0.964 0.139 N25 BNI 23 BNI O26 O26 O 0 1 N N N 0.363 35.640 32.355 -8.893 0.487 0.814 O26 BNI 24 BNI O27 O27 O -1 1 N N N 1.369 33.871 32.616 -8.197 1.977 -0.508 O27 BNI 25 BNI H101 1H10 H 0 0 N N N -5.677 29.427 28.587 -0.280 -2.086 0.560 H101 BNI 26 BNI H102 2H10 H 0 0 N N N -5.691 30.021 27.058 -0.494 -2.080 -1.207 H102 BNI 27 BNI H91 1H9 H 0 1 N N N -2.845 30.072 27.788 0.406 0.228 -1.309 H91 BNI 28 BNI H92 2H9 H 0 1 N N N -3.454 28.591 28.482 0.620 0.222 0.458 H92 BNI 29 BNI H81 1H8 H 0 1 N N N -2.718 27.597 26.497 2.171 -1.703 0.264 H81 BNI 30 BNI H82 2H8 H 0 1 N N N -4.099 28.085 25.810 1.957 -1.697 -1.503 H82 BNI 31 BNI H71 1H7 H 0 1 N N N -3.253 30.565 25.712 2.858 0.611 -1.605 H71 BNI 32 BNI H72 2H7 H 0 1 N N N -1.751 30.031 26.452 3.072 0.605 0.162 H72 BNI 33 BNI H21A 1H2 H 0 0 N N N -1.438 30.803 24.540 4.403 -1.398 -1.735 H21A BNI 34 BNI H61 1H6 H 0 1 N N N -0.966 30.875 21.563 7.269 -1.273 1.394 H61 BNI 35 BNI H62 2H6 H 0 1 N N N -1.408 29.529 20.711 7.166 -2.167 -0.160 H62 BNI 36 BNI HC4 HC4 H 0 1 N N N -0.030 28.948 24.863 5.747 0.496 -2.139 HC4 BNI 37 BNI HC5 HC5 H 0 1 N N N 0.762 29.539 22.533 7.669 -0.036 -1.044 HC5 BNI 38 BNI HN11 1HN1 H 0 0 N N N 0.860 27.491 21.610 7.753 1.170 1.250 HN11 BNI 39 BNI HN21 1HN2 H 0 0 N N N -1.107 26.706 24.885 4.332 2.123 -0.701 HN21 BNI 40 BNI H171 1H17 H 0 0 N N N -2.616 31.059 27.804 -2.871 -2.500 0.056 H171 BNI 41 BNI H20 H20 H 0 1 N N N -3.366 34.297 29.111 -3.630 0.660 -1.316 H20 BNI 42 BNI H21 H21 H 0 1 N N N -1.775 35.546 30.689 -5.837 1.746 -1.247 H21 BNI 43 BNI H23 H23 H 0 1 N N N 0.498 31.804 31.355 -7.239 -1.256 1.440 H23 BNI 44 BNI H24 H24 H 0 1 N N N -1.061 30.600 29.820 -5.036 -2.353 1.373 H24 BNI 45 # # 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 BNI C1 C10 SING N N 1 BNI C1 O2 DOUB N N 2 BNI C1 N17 SING N N 3 BNI C10 C9 SING N N 4 BNI C10 H101 SING N N 5 BNI C10 H102 SING N N 6 BNI C9 C8 SING N N 7 BNI C9 H91 SING N N 8 BNI C9 H92 SING N N 9 BNI C8 C7 SING N N 10 BNI C8 H81 SING N N 11 BNI C8 H82 SING N N 12 BNI C7 C2 SING N N 13 BNI C7 H71 SING N N 14 BNI C7 H72 SING N N 15 BNI C2 C4 SING N N 16 BNI C2 S1 SING N N 17 BNI C2 H21A SING N N 18 BNI C6 C5 SING N N 19 BNI C6 S1 SING N N 20 BNI C6 H61 SING N N 21 BNI C6 H62 SING N N 22 BNI C4 C5 SING N N 23 BNI C4 N2 SING N N 24 BNI C4 HC4 SING N N 25 BNI C5 N1 SING N N 26 BNI C5 HC5 SING N N 27 BNI C3 O3 DOUB N N 28 BNI C3 N1 SING N N 29 BNI C3 N2 SING N N 30 BNI N1 HN11 SING N N 31 BNI N2 HN21 SING N N 32 BNI N17 C18 SING N N 33 BNI N17 H171 SING N N 34 BNI C18 C20 DOUB Y N 35 BNI C18 C24 SING Y N 36 BNI C20 C21 SING Y N 37 BNI C20 H20 SING N N 38 BNI C21 C22 DOUB Y N 39 BNI C21 H21 SING N N 40 BNI C22 C23 SING Y N 41 BNI C22 N25 SING N N 42 BNI C23 C24 DOUB Y N 43 BNI C23 H23 SING N N 44 BNI C24 H24 SING N N 45 BNI N25 O26 DOUB N N 46 BNI N25 O27 SING N N 47 # # 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 BNI SMILES ACDLabs 10.04 "O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3" BNI SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1" BNI SMILES CACTVS 3.341 "[O-][N+](=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1" BNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-]" BNI SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]" BNI InChI InChI 1.03 "InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1" BNI InChIKey InChI 1.03 PORZMUYPQKOFQY-YDHLFZDLSA-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 BNI "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-nitrophenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide" BNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNI "Create component" 2001-03-23 RCSB BNI "Modify descriptor" 2011-06-04 RCSB BNI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BNI _pdbx_chem_comp_synonyms.name "BIOTINYL P-NITROANILINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##