data_BVV # _chem_comp.id BVV _chem_comp.name "amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2017-08-28 _chem_comp.pdbx_modified_date 2018-01-26 _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 387.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVV _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 6AST _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 BVV C1 C1 C 0 1 Y N N 32.878 41.043 39.971 -6.574 -0.718 1.151 C1 BVV 1 BVV C2 C2 C 0 1 Y N N 31.846 40.290 39.376 -5.199 -0.609 1.154 C2 BVV 2 BVV C3 C3 C 0 1 Y N N 33.497 39.003 38.150 -5.197 -0.429 -1.239 C3 BVV 3 BVV C4 C4 C 0 1 Y N N 34.532 39.728 38.758 -6.571 -0.543 -1.256 C4 BVV 4 BVV C5 C5 C 0 1 Y N N 34.226 40.767 39.658 -7.271 -0.688 -0.058 C5 BVV 5 BVV C6 C6 C 0 1 N N N 35.273 41.524 40.210 -8.745 -0.811 -0.068 C6 BVV 6 BVV N1 N1 N 0 1 N N N 35.285 41.891 41.470 -9.362 -1.511 0.882 N1 BVV 7 BVV N2 N2 N 1 1 N N N 36.271 41.958 39.477 -9.456 -0.221 -1.027 N2 BVV 8 BVV N3 N3 N 0 1 Y N N 29.077 37.739 35.947 -0.443 0.345 0.028 N3 BVV 9 BVV O1 O1 O 0 1 N N N 29.777 39.036 37.803 -2.647 1.039 0.080 O1 BVV 10 BVV C7 C7 C 0 1 Y N N 32.157 39.283 38.446 -4.511 -0.464 -0.038 C7 BVV 11 BVV C8 C8 C 0 1 N N N 31.093 38.485 37.726 -3.009 -0.339 -0.027 C8 BVV 12 BVV C9 C9 C 0 1 Y N N 28.784 38.592 36.945 -1.322 1.328 0.103 C9 BVV 13 BVV C10 C10 C 0 1 Y N N 27.481 39.064 37.176 -0.913 2.656 0.207 C10 BVV 14 BVV C11 C11 C 0 1 Y N N 26.430 38.644 36.336 0.423 2.954 0.231 C11 BVV 15 BVV C12 C12 C 0 1 Y N N 28.043 37.383 35.166 0.860 0.581 0.047 C12 BVV 16 BVV C13 C13 C 0 1 Y N N 26.732 37.765 35.274 1.342 1.899 0.150 C13 BVV 17 BVV C14 C14 C 0 1 Y N N 26.869 36.455 33.618 3.074 0.587 0.049 C14 BVV 18 BVV C15 C15 C 0 1 Y N N 26.588 35.575 32.488 4.478 0.125 0.013 C15 BVV 19 BVV N5 N4 N 0 1 Y N N 28.134 36.569 34.096 1.974 -0.228 -0.015 N5 BVV 20 BVV C16 C16 C 0 1 Y N N 27.453 34.492 32.282 5.520 1.052 0.086 C16 BVV 21 BVV C18 C17 C 0 1 Y N N 27.291 33.624 31.206 6.828 0.622 0.053 C18 BVV 22 BVV C20 C18 C 0 1 Y N N 26.220 33.814 30.316 7.112 -0.741 -0.053 C20 BVV 23 BVV C19 C19 C 0 1 Y N N 25.334 34.904 30.507 6.070 -1.668 -0.126 C19 BVV 24 BVV C17 C20 C 0 1 Y N N 25.530 35.781 31.589 4.762 -1.238 -0.087 C17 BVV 25 BVV C21 C21 C 0 1 N N N 26.034 32.861 29.300 8.516 -1.203 -0.094 C21 BVV 26 BVV N6 N5 N 1 1 N N N 27.045 32.270 28.682 9.460 -0.418 -0.611 N6 BVV 27 BVV N7 N6 N 0 1 N N N 24.842 32.349 29.066 8.837 -2.403 0.386 N7 BVV 28 BVV N4 N7 N 0 1 Y N N 25.985 37.171 34.258 2.694 1.837 0.146 N4 BVV 29 BVV H1 H1 H 0 1 N N N 32.637 41.832 40.667 -7.110 -0.830 2.082 H1 BVV 30 BVV H2 H2 H 0 1 N N N 30.816 40.487 39.635 -4.658 -0.636 2.088 H2 BVV 31 BVV H3 H3 H 0 1 N N N 33.736 38.220 37.446 -4.654 -0.316 -2.166 H3 BVV 32 BVV H4 H4 H 0 1 N N N 35.562 39.490 38.536 -7.106 -0.515 -2.194 H4 BVV 33 BVV H6 H5 H 0 1 N N N 34.531 41.632 42.073 -8.845 -1.941 1.580 H6 BVV 34 BVV H5 H6 H 0 1 N N N 36.048 42.430 41.827 -10.329 -1.592 0.875 H5 BVV 35 BVV H8 H7 H 0 1 N N N 36.980 42.532 39.887 -9.007 0.290 -1.719 H8 BVV 36 BVV H10 H8 H 0 1 N N N 31.068 37.476 38.163 -2.604 -0.750 -0.951 H10 BVV 37 BVV H9 H9 H 0 1 N N N 31.375 38.418 36.665 -2.605 -0.888 0.823 H9 BVV 38 BVV H11 H10 H 0 1 N N N 27.286 39.744 37.992 -1.647 3.446 0.267 H11 BVV 39 BVV H12 H11 H 0 1 N N N 25.419 38.986 36.501 0.760 3.977 0.311 H12 BVV 40 BVV H13 H12 H 0 1 N N N 28.960 36.139 33.731 1.978 -1.195 -0.090 H13 BVV 41 BVV H14 H13 H 0 1 N N N 28.265 34.327 32.975 5.301 2.106 0.167 H14 BVV 42 BVV H16 H14 H 0 1 N N N 27.984 32.809 31.056 7.634 1.339 0.110 H16 BVV 43 BVV H17 H15 H 0 1 N N N 24.512 35.060 29.824 6.290 -2.722 -0.208 H17 BVV 44 BVV H15 H16 H 0 1 N N N 24.862 36.618 31.729 3.957 -1.955 -0.143 H15 BVV 45 BVV H18 H17 H 0 1 N N N 27.986 32.497 28.933 9.226 0.456 -0.961 H18 BVV 46 BVV H21 H18 H 0 1 N N N 24.057 32.638 29.614 8.150 -2.974 0.763 H21 BVV 47 BVV H20 H19 H 0 1 N N N 24.723 31.672 28.340 9.758 -2.706 0.359 H20 BVV 48 BVV H7 H21 H 0 1 N N N 36.323 41.715 38.508 -10.422 -0.301 -1.034 H7 BVV 49 BVV H19 H22 H 0 1 N N N 26.868 31.597 27.964 10.381 -0.721 -0.638 H19 BVV 50 # 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 BVV N6 C21 DOUB N N 1 BVV N7 C21 SING N N 2 BVV C21 C20 SING N N 3 BVV C20 C19 DOUB Y N 4 BVV C20 C18 SING Y N 5 BVV C19 C17 SING Y N 6 BVV C18 C16 DOUB Y N 7 BVV C17 C15 DOUB Y N 8 BVV C16 C15 SING Y N 9 BVV C15 C14 SING N N 10 BVV C14 N5 SING Y N 11 BVV C14 N4 DOUB Y N 12 BVV N5 C12 SING Y N 13 BVV N4 C13 SING Y N 14 BVV C12 C13 DOUB Y N 15 BVV C12 N3 SING Y N 16 BVV C13 C11 SING Y N 17 BVV N3 C9 DOUB Y N 18 BVV C11 C10 DOUB Y N 19 BVV C9 C10 SING Y N 20 BVV C9 O1 SING N N 21 BVV C8 O1 SING N N 22 BVV C8 C7 SING N N 23 BVV C3 C7 DOUB Y N 24 BVV C3 C4 SING Y N 25 BVV C7 C2 SING Y N 26 BVV C4 C5 DOUB Y N 27 BVV C2 C1 DOUB Y N 28 BVV N2 C6 DOUB N N 29 BVV C5 C1 SING Y N 30 BVV C5 C6 SING N N 31 BVV C6 N1 SING N N 32 BVV C1 H1 SING N N 33 BVV C2 H2 SING N N 34 BVV C3 H3 SING N N 35 BVV C4 H4 SING N N 36 BVV N1 H6 SING N N 37 BVV N1 H5 SING N N 38 BVV N2 H8 SING N N 39 BVV C8 H10 SING N N 40 BVV C8 H9 SING N N 41 BVV C10 H11 SING N N 42 BVV C11 H12 SING N N 43 BVV N5 H13 SING N N 44 BVV C16 H14 SING N N 45 BVV C18 H16 SING N N 46 BVV C19 H17 SING N N 47 BVV C17 H15 SING N N 48 BVV N6 H18 SING N N 49 BVV N7 H21 SING N N 50 BVV N7 H20 SING N N 51 BVV N2 H7 SING N N 52 BVV N6 H19 SING N N 53 # 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 BVV SMILES ACDLabs 12.01 "c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)\C(=[NH2+])N" BVV InChI InChI 1.03 "InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2" BVV InChIKey InChI 1.03 UDAHUTJVVAQSQI-UHFFFAOYSA-P BVV SMILES_CANONICAL CACTVS 3.385 "NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1" BVV SMILES CACTVS 3.385 "NC(=[NH2+])c1ccc(COc2ccc3nc([nH]c3n2)c4ccc(cc4)C(N)=[NH2+])cc1" BVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])N" BVV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COc2ccc3c(n2)[nH]c(n3)c4ccc(cc4)C(=[NH2+])N)C(=[NH2+])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 BVV "SYSTEMATIC NAME" ACDLabs 12.01 "amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium" BVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[4-[[2-[4-[azaniumylidene(azanyl)methyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-5-yl]oxymethyl]phenyl]-azanyl-methylidene]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 BVV "Create component" 2017-08-28 RCSB BVV "Modify formal charge" 2017-08-28 RCSB BVV "Initial release" 2018-01-31 RCSB #