data_BI7 # _chem_comp.id BI7 _chem_comp.name "3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-08-28 _chem_comp.pdbx_modified_date 2019-10-18 _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 464.001 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BI7 _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 2JKH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BI7 O13 O13 O 0 1 N N N -3.379 10.146 22.338 0.914 -0.046 2.058 O13 BI7 1 BI7 C6 C6 C 0 1 N N N -3.941 11.158 21.918 1.759 0.712 1.633 C6 BI7 2 BI7 N12 N12 N 0 1 N N N -4.991 11.085 21.036 3.024 0.381 1.350 N12 BI7 3 BI7 C19 C19 C 0 1 N N N -5.880 9.909 21.148 3.548 -0.975 1.531 C19 BI7 4 BI7 C21 C21 C 0 1 N N N -5.561 9.170 19.854 3.341 -1.778 0.246 C21 BI7 5 BI7 C23 C23 C 0 1 N N N -6.326 7.875 19.654 3.888 -3.194 0.435 C23 BI7 6 BI7 N29 N29 N 1 1 N N N -6.051 7.199 18.370 3.690 -3.965 -0.799 N29 BI7 7 BI7 C30 C30 C 0 1 N N N -4.637 6.854 18.201 4.400 -3.310 -1.906 C30 BI7 8 BI7 C31 C31 C 0 1 N N N -6.791 5.939 18.393 4.215 -5.325 -0.617 C31 BI7 9 BI7 C32 C32 C 0 1 N N N -6.519 7.992 17.212 2.255 -4.031 -1.110 C32 BI7 10 BI7 C2 C2 C 0 1 N N S -3.544 12.584 22.220 1.546 2.179 1.335 C2 BI7 11 BI7 C1 C1 C 0 1 N N R -3.379 12.984 23.688 0.594 2.327 0.133 C1 BI7 12 BI7 N3 N3 N 0 1 N N N -4.717 13.372 24.164 1.463 2.275 -1.066 N3 BI7 13 BI7 C8 C8 C 0 1 N N N -4.637 14.412 25.204 0.853 3.072 -2.151 C8 BI7 14 BI7 C15 C15 C 0 1 N N N -4.710 15.765 24.500 1.350 4.520 -1.993 C15 BI7 15 BI7 C14 C14 C 0 1 N N N -5.138 15.487 23.062 2.289 4.494 -0.766 C14 BI7 16 BI7 C7 C7 C 0 1 N N S -5.372 13.977 22.979 2.701 3.007 -0.668 C7 BI7 17 BI7 C5 C5 C 0 1 N N R -4.743 13.381 21.734 2.930 2.644 0.810 C5 BI7 18 BI7 C11 C11 C 0 1 N N N -5.591 12.329 21.082 3.772 1.390 0.887 C11 BI7 19 BI7 O18 O18 O 0 1 N N N -6.697 12.532 20.591 4.941 1.310 0.575 O18 BI7 20 BI7 C4 C4 C 0 1 Y N N -2.526 12.030 24.449 -0.396 1.191 0.110 C4 BI7 21 BI7 C16 C16 C 0 1 Y N N -3.064 11.118 25.385 -1.799 1.299 0.084 C16 BI7 22 BI7 N9 N9 N 0 1 Y N N -1.185 11.912 24.296 -0.119 -0.083 0.104 N9 BI7 23 BI7 O10 O10 O 0 1 Y N N -0.819 10.870 25.195 -1.118 -0.764 0.083 O10 BI7 24 BI7 C17 C17 C 0 1 Y N N -1.919 10.462 25.860 -2.230 -0.005 0.070 C17 BI7 25 BI7 C20 C20 C 0 1 Y N N -1.873 9.376 26.728 -3.622 -0.476 0.041 C20 BI7 26 BI7 C22 C22 C 0 1 Y N N -2.763 9.054 27.745 -4.011 -1.781 0.027 C22 BI7 27 BI7 C24 C24 C 0 1 Y N N -2.411 7.837 28.330 -5.375 -1.968 0.001 C24 BI7 28 BI7 S1 S1 S 0 1 Y N N -0.575 8.264 26.420 -5.045 0.558 0.026 S1 BI7 29 BI7 C25 C25 C 0 1 Y N N -1.289 7.339 27.683 -6.104 -0.845 -0.008 C25 BI7 30 BI7 CL1 CL1 CL 0 0 N N N -0.495 5.774 28.107 -7.839 -0.783 -0.041 CL1 BI7 31 BI7 H2 H2 H 0 1 N N N -2.645 12.861 21.649 1.208 2.738 2.207 H2 BI7 32 BI7 H191 H191 H 0 0 N N N -5.634 9.300 22.031 4.612 -0.925 1.762 H191 BI7 33 BI7 H192 H192 H 0 0 N N N -6.938 10.207 21.192 3.021 -1.461 2.352 H192 BI7 34 BI7 H211 H211 H 0 0 N N N -5.794 9.838 19.012 2.277 -1.827 0.015 H211 BI7 35 BI7 H212 H212 H 0 0 N N N -4.486 8.936 19.850 3.868 -1.291 -0.575 H212 BI7 36 BI7 H231 H231 H 0 0 N N N -6.058 7.187 20.470 4.952 -3.145 0.665 H231 BI7 37 BI7 H232 H232 H 0 0 N N N -7.402 8.099 19.702 3.361 -3.680 1.256 H232 BI7 38 BI7 H301 H301 H 0 0 N N N -4.494 6.355 17.231 5.464 -3.260 -1.675 H301 BI7 39 BI7 H302 H302 H 0 0 N N N -4.030 7.770 18.235 4.253 -3.882 -2.822 H302 BI7 40 BI7 H303 H303 H 0 0 N N N -4.326 6.177 19.010 4.010 -2.301 -2.041 H303 BI7 41 BI7 H311 H311 H 0 0 N N N -6.618 5.395 17.453 3.687 -5.811 0.203 H311 BI7 42 BI7 H312 H312 H 0 0 N N N -6.447 5.327 19.240 4.067 -5.897 -1.533 H312 BI7 43 BI7 H313 H313 H 0 0 N N N -7.865 6.147 18.504 5.279 -5.275 -0.387 H313 BI7 44 BI7 H321 H321 H 0 0 N N N -6.294 7.451 16.281 1.866 -3.022 -1.245 H321 BI7 45 BI7 H322 H322 H 0 0 N N N -7.605 8.150 17.291 2.108 -4.603 -2.026 H322 BI7 46 BI7 H323 H323 H 0 0 N N N -6.007 8.965 17.203 1.728 -4.518 -0.289 H323 BI7 47 BI7 H1 H1 H 0 1 N N N -2.802 13.920 23.657 0.072 3.282 0.181 H1 BI7 48 BI7 H5 H5 H 0 1 N N N -4.444 14.163 21.020 3.341 3.474 1.385 H5 BI7 49 BI7 H81C H81C H 0 0 N N N -5.477 14.307 25.906 1.163 2.678 -3.119 H81C BI7 50 BI7 H82C H82C H 0 0 N N N -3.687 14.324 25.752 -0.233 3.042 -2.067 H82C BI7 51 BI7 H7 H7 H 0 1 N N N -6.452 13.768 22.990 3.554 2.767 -1.302 H7 BI7 52 BI7 H151 H151 H 0 0 N N N -5.448 16.412 24.997 1.897 4.831 -2.882 H151 BI7 53 BI7 H152 H152 H 0 0 N N N -3.725 16.254 24.515 0.509 5.190 -1.811 H152 BI7 54 BI7 H141 H141 H 0 0 N N N -6.064 16.031 22.826 3.162 5.124 -0.937 H141 BI7 55 BI7 H142 H142 H 0 0 N N N -4.346 15.791 22.362 1.758 4.806 0.132 H142 BI7 56 BI7 H16 H16 H 0 1 N N N -4.096 10.965 25.664 -2.398 2.198 0.076 H16 BI7 57 BI7 H22 H22 H 0 1 N N N -3.607 9.659 28.041 -3.308 -2.601 0.037 H22 BI7 58 BI7 H24 H24 H 0 1 N N N -2.927 7.361 29.151 -5.824 -2.950 -0.013 H24 BI7 59 # # 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 BI7 O13 C6 DOUB N N 1 BI7 C6 N12 SING N N 2 BI7 C6 C2 SING N N 3 BI7 N12 C19 SING N N 4 BI7 N12 C11 SING N N 5 BI7 C19 C21 SING N N 6 BI7 C21 C23 SING N N 7 BI7 C23 N29 SING N N 8 BI7 N29 C30 SING N N 9 BI7 N29 C31 SING N N 10 BI7 N29 C32 SING N N 11 BI7 C2 C1 SING N N 12 BI7 C2 C5 SING N N 13 BI7 C1 N3 SING N N 14 BI7 C1 C4 SING N N 15 BI7 N3 C8 SING N N 16 BI7 N3 C7 SING N N 17 BI7 C8 C15 SING N N 18 BI7 C15 C14 SING N N 19 BI7 C14 C7 SING N N 20 BI7 C7 C5 SING N N 21 BI7 C5 C11 SING N N 22 BI7 C11 O18 DOUB N N 23 BI7 C4 C16 SING Y N 24 BI7 C4 N9 DOUB Y N 25 BI7 C16 C17 DOUB Y N 26 BI7 N9 O10 SING Y N 27 BI7 O10 C17 SING Y N 28 BI7 C17 C20 SING N N 29 BI7 C20 C22 DOUB Y N 30 BI7 C20 S1 SING Y N 31 BI7 C22 C24 SING Y N 32 BI7 C24 C25 DOUB Y N 33 BI7 S1 C25 SING Y N 34 BI7 C25 CL1 SING N N 35 BI7 C2 H2 SING N N 36 BI7 C19 H191 SING N N 37 BI7 C19 H192 SING N N 38 BI7 C21 H211 SING N N 39 BI7 C21 H212 SING N N 40 BI7 C23 H231 SING N N 41 BI7 C23 H232 SING N N 42 BI7 C30 H301 SING N N 43 BI7 C30 H302 SING N N 44 BI7 C30 H303 SING N N 45 BI7 C31 H311 SING N N 46 BI7 C31 H312 SING N N 47 BI7 C31 H313 SING N N 48 BI7 C32 H321 SING N N 49 BI7 C32 H322 SING N N 50 BI7 C32 H323 SING N N 51 BI7 C1 H1 SING N N 52 BI7 C5 H5 SING N N 53 BI7 C8 H81C SING N N 54 BI7 C8 H82C SING N N 55 BI7 C7 H7 SING N N 56 BI7 C15 H151 SING N N 57 BI7 C15 H152 SING N N 58 BI7 C14 H141 SING N N 59 BI7 C14 H142 SING N N 60 BI7 C16 H16 SING N N 61 BI7 C22 H22 SING N N 62 BI7 C24 H24 SING N N 63 # # 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 BI7 InChI InChI 1.03 "InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1" BI7 InChIKey InChI 1.03 IMQAZTOPHVBANA-DSYPUSFNSA-N BI7 SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5sc(Cl)cc5" BI7 SMILES CACTVS 3.385 "C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5" BI7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5ccc(s5)Cl" BI7 SMILES "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4cc(on4)c5ccc(s5)Cl" # _pdbx_chem_comp_identifier.comp_id BI7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BI7 "Create component" 2008-08-28 EBI BI7 "Modify aromatic_flag" 2011-06-04 RCSB BI7 "Modify descriptor" 2011-06-04 RCSB BI7 "Other modification" 2019-10-18 PDBE ##