data_BV0 # _chem_comp.id BV0 _chem_comp.name "6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2020-02-14 _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 445.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BV0 _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 6JK6 _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 BV0 C1 C1 C 0 1 N N N -10.922 33.910 -6.884 4.323 2.280 -0.269 C1 BV0 1 BV0 C2 C2 C 0 1 N N N -9.718 33.521 -7.377 4.587 3.599 -0.064 C2 BV0 2 BV0 C3 C3 C 0 1 N N N -8.711 33.066 -6.486 3.527 4.495 0.145 C3 BV0 3 BV0 C4 C4 C 0 1 N N N -8.980 32.990 -5.083 2.253 4.049 0.143 C4 BV0 4 BV0 C5 C5 C 0 1 N N N -10.424 33.289 -3.237 0.684 2.321 -0.056 C5 BV0 5 BV0 C6 C6 C 0 1 N N N -11.131 33.798 -5.431 2.986 1.828 -0.269 C6 BV0 6 BV0 C7 C7 C 0 1 Y N N -12.648 34.138 -3.655 1.517 0.028 -0.486 C7 BV0 7 BV0 C8 C8 C 0 1 Y N N -11.706 33.688 -2.740 0.414 0.900 -0.277 C8 BV0 8 BV0 C9 C9 C 0 1 Y N N -12.041 33.645 -1.317 -0.883 0.392 -0.288 C9 BV0 9 BV0 C13 C10 C 0 1 Y N N -12.632 33.165 3.849 -5.828 -0.353 0.112 C13 BV0 10 BV0 C15 C11 C 0 1 Y N N -11.418 31.607 5.685 -7.647 1.527 0.855 C15 BV0 11 BV0 C16 C12 C 0 1 Y N N -11.274 33.021 5.790 -7.343 1.385 -0.486 C16 BV0 12 BV0 C17 C13 C 0 1 Y N N -11.901 33.779 4.846 -6.412 0.432 -0.870 C17 BV0 13 BV0 C20 C14 C 0 1 N N R -16.071 34.020 -4.539 2.940 -2.701 0.442 C20 BV0 14 BV0 C21 C15 C 0 1 N N N -15.601 32.479 -6.283 4.562 -2.184 2.012 C21 BV0 15 BV0 C22 C16 C 0 1 N N N -16.559 33.567 -6.721 5.269 -3.139 1.011 C22 BV0 16 BV0 C23 C17 C 0 1 N N N -16.875 34.404 -5.438 4.073 -3.722 0.220 C23 BV0 17 BV0 N N1 N 0 1 N N N -10.197 33.370 -4.628 1.975 2.728 -0.061 N BV0 18 BV0 C C18 C 0 1 N N N -12.088 34.419 -7.779 5.451 1.309 -0.501 C BV0 19 BV0 O O1 O 0 1 N N N -9.459 32.861 -2.381 -0.223 3.112 0.128 O BV0 20 BV0 C10 C19 C 0 1 Y N N -13.351 34.047 -1.011 -1.048 -0.977 -0.508 C10 BV0 21 BV0 C11 C20 C 0 1 N N N -13.805 34.100 0.476 -2.395 -1.570 -0.530 C11 BV0 22 BV0 C12 C21 C 0 1 N N N -13.344 34.027 2.853 -4.811 -1.403 -0.255 C12 BV0 23 BV0 C14 C22 C 0 1 Y N N -12.757 31.755 3.811 -6.185 -0.157 1.432 C14 BV0 24 BV0 C18 C23 C 0 1 Y N N -14.268 34.522 -2.015 0.092 -1.786 -0.708 C18 BV0 25 BV0 C19 C24 C 0 1 N N N -14.887 35.012 -4.369 2.458 -2.157 -0.904 C19 BV0 26 BV0 N1 N2 N 0 1 N N N -12.348 34.181 -4.988 2.753 0.536 -0.471 N1 BV0 27 BV0 N2 N3 N 0 1 N N N -12.811 33.860 1.512 -3.470 -0.813 -0.233 N2 BV0 28 BV0 N3 N4 N 0 1 Y N N -12.104 31.056 4.719 -7.071 0.763 1.762 N3 BV0 29 BV0 N4 N5 N 0 1 N N N -15.627 34.966 -1.658 -0.069 -3.139 -0.925 N4 BV0 30 BV0 N5 N6 N 1 1 Y N N -13.907 34.523 -3.290 1.308 -1.275 -0.691 N5 BV0 31 BV0 O1 O2 O 0 1 N N N -14.891 34.439 0.787 -2.539 -2.743 -0.818 O1 BV0 32 BV0 O2 O3 O 0 1 N N N -15.483 32.580 -4.997 3.475 -1.631 1.239 O2 BV0 33 BV0 H1 H1 H 0 1 N N N -9.528 33.558 -8.440 5.607 3.955 -0.063 H1 BV0 34 BV0 H2 H2 H 0 1 N N N -7.743 32.777 -6.867 3.731 5.543 0.308 H2 BV0 35 BV0 H3 H3 H 0 1 N N N -8.224 32.635 -4.398 1.444 4.745 0.305 H3 BV0 36 BV0 H4 H4 H 0 1 N N N -11.337 33.329 -0.562 -1.734 1.038 -0.132 H4 BV0 37 BV0 H5 H5 H 0 1 N N N -10.948 30.974 6.423 -8.370 2.268 1.163 H5 BV0 38 BV0 H6 H6 H 0 1 N N N -10.694 33.472 6.582 -7.825 2.008 -1.225 H6 BV0 39 BV0 H7 H7 H 0 1 N N N -11.826 34.856 4.878 -6.149 0.305 -1.910 H7 BV0 40 BV0 H8 H8 H 0 1 N N N -16.556 33.886 -3.561 2.111 -3.176 0.968 H8 BV0 41 BV0 H9 H9 H 0 1 N N N -16.003 31.490 -6.550 4.180 -2.741 2.867 H9 BV0 42 BV0 H10 H10 H 0 1 N N N -14.622 32.619 -6.765 5.239 -1.395 2.341 H10 BV0 43 BV0 H11 H11 H 0 1 N N N -16.091 34.203 -7.487 5.938 -2.585 0.352 H11 BV0 44 BV0 H12 H12 H 0 1 N N N -17.481 33.124 -7.126 5.809 -3.925 1.539 H12 BV0 45 BV0 H13 H13 H 0 1 N N N -16.731 35.476 -5.641 3.792 -4.697 0.617 H13 BV0 46 BV0 H14 H14 H 0 1 N N N -17.912 34.227 -5.118 4.317 -3.796 -0.840 H14 BV0 47 BV0 H15 H15 H 0 1 N N N -12.952 34.672 -7.147 5.665 1.248 -1.568 H15 BV0 48 BV0 H16 H16 H 0 1 N N N -11.763 35.314 -8.330 6.340 1.652 0.028 H16 BV0 49 BV0 H17 H17 H 0 1 N N N -12.373 33.632 -8.493 5.165 0.324 -0.131 H17 BV0 50 BV0 H18 H18 H 0 1 N N N -13.233 35.080 3.151 -4.859 -2.222 0.461 H18 BV0 51 BV0 H19 H19 H 0 1 N N N -14.410 33.758 2.848 -5.024 -1.781 -1.255 H19 BV0 52 BV0 H20 H20 H 0 1 N N N -13.366 31.268 3.064 -5.734 -0.765 2.203 H20 BV0 53 BV0 H21 H21 H 0 1 N N N -14.352 35.101 -5.326 3.263 -1.597 -1.379 H21 BV0 54 BV0 H22 H22 H 0 1 N N N -15.282 35.996 -4.077 2.165 -2.987 -1.547 H22 BV0 55 BV0 H24 H24 H 0 1 N N N -11.863 33.607 1.321 -3.356 0.123 -0.003 H24 BV0 56 BV0 H25 H25 H 0 1 N N N -15.927 34.941 -0.704 -0.870 -3.468 -1.360 H25 BV0 57 BV0 H26 H26 H 0 1 N N N -16.249 35.293 -2.369 0.620 -3.761 -0.642 H26 BV0 58 # # 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 BV0 C C1 SING N N 1 BV0 C2 C1 DOUB N N 2 BV0 C2 C3 SING N N 3 BV0 C1 C6 SING N N 4 BV0 C22 C21 SING N N 5 BV0 C22 C23 SING N N 6 BV0 C3 C4 DOUB N N 7 BV0 C21 O2 SING N N 8 BV0 C23 C20 SING N N 9 BV0 C6 N1 DOUB N N 10 BV0 C6 N SING N N 11 BV0 C4 N SING N N 12 BV0 O2 C20 SING N N 13 BV0 N1 C7 SING N N 14 BV0 N C5 SING N N 15 BV0 C20 C19 SING N N 16 BV0 C19 N5 SING N N 17 BV0 C7 N5 SING Y N 18 BV0 C7 C8 DOUB Y N 19 BV0 N5 C18 DOUB Y N 20 BV0 C5 C8 SING N N 21 BV0 C5 O DOUB N N 22 BV0 C8 C9 SING Y N 23 BV0 C18 N4 SING N N 24 BV0 C18 C10 SING Y N 25 BV0 C9 C10 DOUB Y N 26 BV0 C10 C11 SING N N 27 BV0 C11 O1 DOUB N N 28 BV0 C11 N2 SING N N 29 BV0 N2 C12 SING N N 30 BV0 C12 C13 SING N N 31 BV0 C14 C13 DOUB Y N 32 BV0 C14 N3 SING Y N 33 BV0 C13 C17 SING Y N 34 BV0 N3 C15 DOUB Y N 35 BV0 C17 C16 DOUB Y N 36 BV0 C15 C16 SING Y N 37 BV0 C2 H1 SING N N 38 BV0 C3 H2 SING N N 39 BV0 C4 H3 SING N N 40 BV0 C9 H4 SING N N 41 BV0 C15 H5 SING N N 42 BV0 C16 H6 SING N N 43 BV0 C17 H7 SING N N 44 BV0 C20 H8 SING N N 45 BV0 C21 H9 SING N N 46 BV0 C21 H10 SING N N 47 BV0 C22 H11 SING N N 48 BV0 C22 H12 SING N N 49 BV0 C23 H13 SING N N 50 BV0 C23 H14 SING N N 51 BV0 C H15 SING N N 52 BV0 C H16 SING N N 53 BV0 C H17 SING N N 54 BV0 C12 H18 SING N N 55 BV0 C12 H19 SING N N 56 BV0 C14 H20 SING N N 57 BV0 C19 H21 SING N N 58 BV0 C19 H22 SING N N 59 BV0 N2 H24 SING N N 60 BV0 N4 H25 SING N N 61 BV0 N4 H26 SING N N 62 # # 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 BV0 InChI InChI 1.03 "InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1" BV0 InChIKey InChI 1.03 XPXWHWPEIBBBCJ-QGZVFWFLSA-O BV0 SMILES_CANONICAL CACTVS 3.385 "CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12" BV0 SMILES CACTVS 3.385 "CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12" BV0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC=CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=O)NCc5cccnc5)C2=O" BV0 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC=CN2C1=Nc3c(cc(c([n+]3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O" # _pdbx_chem_comp_identifier.comp_id BV0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-azanyl-11-methyl-2-oxidanylidene-7-[[(2~{R})-oxolan-2-yl]methyl]-~{N}-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BV0 "Create component" 2019-03-08 PDBJ BV0 "Initial release" 2020-02-19 RCSB ##