data_F0V # _chem_comp.id F0V _chem_comp.name "2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-02-23 _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 364.851 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0V _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 6CHQ _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 F0V C1 C1 C 0 1 Y N N 38.570 168.996 49.353 -4.796 1.570 0.517 C1 F0V 1 F0V C2 C2 C 0 1 Y N N 39.352 169.612 50.331 -4.108 1.923 1.664 C2 F0V 2 F0V C3 C3 C 0 1 Y N N 38.796 170.167 51.472 -2.782 1.567 1.812 C3 F0V 3 F0V C11 C4 C 0 1 Y N N 34.597 169.912 55.669 1.344 -2.288 0.189 C11 F0V 4 F0V C12 C5 C 0 1 Y N N 34.649 171.979 56.142 3.123 -1.072 0.703 C12 F0V 5 F0V C13 C6 C 0 1 N N N 34.287 173.254 56.839 4.552 -0.652 0.933 C13 F0V 6 F0V C14 C7 C 0 1 Y N N 33.544 174.190 55.916 4.846 0.589 0.131 C14 F0V 7 F0V C15 C8 C 0 1 Y N N 34.240 175.068 55.091 4.633 1.837 0.685 C15 F0V 8 F0V C16 C9 C 0 1 Y N N 33.579 175.787 54.106 4.902 2.976 -0.052 C16 F0V 9 F0V C17 C10 C 0 1 Y N N 32.212 175.654 53.947 5.385 2.866 -1.342 C17 F0V 10 F0V C18 C11 C 0 1 Y N N 31.505 174.811 54.783 5.599 1.618 -1.896 C18 F0V 11 F0V C19 C12 C 0 1 Y N N 32.165 174.089 55.765 5.335 0.479 -1.158 C19 F0V 12 F0V CL CL1 CL 0 0 N N N 36.169 168.032 48.532 -5.026 0.422 -1.923 CL F0V 13 F0V C6 C13 C 0 1 Y N N 37.188 168.953 49.592 -4.158 0.861 -0.485 C6 F0V 14 F0V C C14 C 0 1 N N N 39.198 168.459 48.093 -6.245 1.955 0.362 C F0V 15 F0V C5 C15 C 0 1 Y N N 36.607 169.535 50.705 -2.831 0.502 -0.343 C5 F0V 16 F0V C4 C16 C 0 1 Y N N 37.420 170.130 51.669 -2.138 0.855 0.808 C4 F0V 17 F0V N N1 N 0 1 N N N 36.861 170.627 52.874 -0.796 0.494 0.955 N F0V 18 F0V C7 C17 C 0 1 Y N N 36.139 169.906 53.824 -0.371 -0.769 0.571 C7 F0V 19 F0V N4 N2 N 1 1 Y N N 35.436 170.572 54.798 0.936 -1.073 0.558 N4 F0V 20 F0V N1 N3 N 0 1 Y N N 34.400 168.588 55.624 0.475 -3.228 -0.169 N1 F0V 21 F0V C9 C18 C 0 1 Y N N 35.086 167.915 54.709 -0.824 -2.989 -0.178 C9 F0V 22 F0V C10 C19 C 0 1 N N N 34.816 166.448 54.615 -1.791 -4.069 -0.588 C10 F0V 23 F0V C8 C20 C 0 1 Y N N 35.975 168.532 53.815 -1.292 -1.737 0.192 C8 F0V 24 F0V N3 N4 N 0 1 Y N N 35.469 171.915 55.101 2.074 -0.321 0.878 N3 F0V 25 F0V N2 N5 N 0 1 Y N N 34.093 170.793 56.535 2.717 -2.299 0.276 N2 F0V 26 F0V H1 H1 H 0 1 N N N 40.422 169.657 50.194 -4.608 2.476 2.445 H1 F0V 27 F0V H2 H2 H 0 1 N N N 39.433 170.630 52.211 -2.245 1.843 2.708 H2 F0V 28 F0V H3 H3 H 0 1 N N N 35.207 173.747 57.185 4.703 -0.444 1.993 H3 F0V 29 F0V H4 H4 H 0 1 N N N 33.648 173.021 57.704 5.221 -1.454 0.622 H4 F0V 30 F0V H5 H5 H 0 1 N N N 35.305 175.191 55.219 4.255 1.923 1.693 H5 F0V 31 F0V H6 H6 H 0 1 N N N 34.134 176.453 53.461 4.735 3.951 0.381 H6 F0V 32 F0V H7 H7 H 0 1 N N N 31.699 176.206 53.173 5.595 3.755 -1.918 H7 F0V 33 F0V H8 H8 H 0 1 N N N 30.435 174.714 54.671 5.976 1.532 -2.904 H8 F0V 34 F0V H9 H9 H 0 1 N N N 31.602 173.441 56.420 5.502 -0.496 -1.590 H9 F0V 35 F0V H10 H10 H 0 1 N N N 39.225 169.251 47.330 -6.876 1.165 0.770 H10 F0V 36 F0V H11 H11 H 0 1 N N N 40.223 168.123 48.309 -6.434 2.884 0.899 H11 F0V 37 F0V H12 H12 H 0 1 N N N 38.605 167.611 47.720 -6.473 2.093 -0.695 H12 F0V 38 F0V H13 H13 H 0 1 N N N 35.534 169.528 50.826 -2.333 -0.052 -1.125 H13 F0V 39 F0V H14 H14 H 0 1 N N N 37.000 171.599 53.062 -0.161 1.128 1.326 H14 F0V 40 F0V H15 H15 H 0 1 N N N 34.056 166.166 55.359 -2.089 -4.642 0.290 H15 F0V 41 F0V H16 H16 H 0 1 N N N 34.449 166.207 53.607 -2.673 -3.615 -1.041 H16 F0V 42 F0V H17 H17 H 0 1 N N N 35.744 165.891 54.810 -1.312 -4.732 -1.309 H17 F0V 43 F0V H18 H18 H 0 1 N N N 36.535 167.930 53.115 -2.350 -1.521 0.192 H18 F0V 44 F0V H19 H19 H 0 1 N N N 33.460 170.626 57.291 3.294 -3.051 0.069 H19 F0V 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 F0V C C1 SING N N 1 F0V CL C6 SING N N 2 F0V C1 C6 DOUB Y N 3 F0V C1 C2 SING Y N 4 F0V C6 C5 SING Y N 5 F0V C2 C3 DOUB Y N 6 F0V C5 C4 DOUB Y N 7 F0V C3 C4 SING Y N 8 F0V C4 N SING N N 9 F0V N C7 SING N N 10 F0V C8 C7 DOUB Y N 11 F0V C8 C9 SING Y N 12 F0V C7 N4 SING Y N 13 F0V C17 C16 DOUB Y N 14 F0V C17 C18 SING Y N 15 F0V C16 C15 SING Y N 16 F0V C10 C9 SING N N 17 F0V C9 N1 DOUB Y N 18 F0V C18 C19 DOUB Y N 19 F0V N4 N3 SING Y N 20 F0V N4 C11 DOUB Y N 21 F0V C15 C14 DOUB Y N 22 F0V N3 C12 DOUB Y N 23 F0V N1 C11 SING Y N 24 F0V C11 N2 SING Y N 25 F0V C19 C14 SING Y N 26 F0V C14 C13 SING N N 27 F0V C12 N2 SING Y N 28 F0V C12 C13 SING N N 29 F0V C2 H1 SING N N 30 F0V C3 H2 SING N N 31 F0V C13 H3 SING N N 32 F0V C13 H4 SING N N 33 F0V C15 H5 SING N N 34 F0V C16 H6 SING N N 35 F0V C17 H7 SING N N 36 F0V C18 H8 SING N N 37 F0V C19 H9 SING N N 38 F0V C H10 SING N N 39 F0V C H11 SING N N 40 F0V C H12 SING N N 41 F0V C5 H13 SING N N 42 F0V N H14 SING N N 43 F0V C10 H15 SING N N 44 F0V C10 H16 SING N N 45 F0V C10 H17 SING N N 46 F0V C8 H18 SING N N 47 F0V N2 H19 SING N N 48 # 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 F0V SMILES ACDLabs 12.01 "c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C" F0V InChI InChI 1.03 "InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1" F0V InChIKey InChI 1.03 QGHMESXINCFELP-UHFFFAOYSA-O F0V SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1" F0V SMILES CACTVS 3.385 "Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1" F0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C" F0V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C" # 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 F0V "SYSTEMATIC NAME" ACDLabs 12.01 "2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium" F0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chloranyl-4-methyl-phenyl)-5-methyl-2-(phenylmethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F0V "Create component" 2018-02-23 RCSB F0V "Initial release" 2018-04-04 RCSB #