data_8PV # _chem_comp.id 8PV _chem_comp.name "N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-27 _chem_comp.pdbx_modified_date 2017-07-21 _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 384.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8PV _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 5UVC _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 8PV N3 N1 N 0 1 N N N 8.271 44.015 0.963 -4.704 0.428 -0.259 N3 8PV 1 8PV C4 C1 C 0 1 N N N 7.185 44.993 1.189 -5.726 1.340 -0.776 C4 8PV 2 8PV C5 C2 C 0 1 Y N N 6.266 45.069 -0.020 -7.082 0.907 -0.283 C5 8PV 3 8PV C6 C3 C 0 1 Y N N 6.151 46.267 -0.738 -7.574 1.403 0.910 C6 8PV 4 8PV C7 C4 C 0 1 Y N N 5.307 46.344 -1.849 -8.818 1.006 1.363 C7 8PV 5 8PV C8 C5 C 0 1 Y N N 4.573 45.227 -2.249 -9.570 0.113 0.624 C8 8PV 6 8PV C10 C6 C 0 1 Y N N 5.523 43.950 -0.425 -7.837 0.019 -1.025 C10 8PV 7 8PV C13 C7 C 0 1 Y N N 12.802 42.175 1.327 -1.776 -2.229 1.256 C13 8PV 8 8PV C15 C8 C 0 1 Y N N 11.067 40.813 0.321 -0.070 -0.964 0.131 C15 8PV 9 8PV C17 C9 C 0 1 N N N 11.492 38.570 -0.818 2.294 -1.682 0.341 C17 8PV 10 8PV C20 C10 C 0 1 Y N N 12.628 36.043 1.519 5.623 -0.337 -0.275 C20 8PV 11 8PV C24 C11 C 0 1 Y N N 13.514 34.949 1.979 6.854 0.428 0.019 C24 8PV 12 8PV C26 C12 C 0 1 Y N N 15.372 33.463 1.663 8.168 1.814 1.465 C26 8PV 13 8PV C28 C13 C 0 1 Y N N 14.086 33.271 3.608 9.034 1.211 -0.588 C28 8PV 14 8PV O1 O1 O 0 1 N N N 9.714 44.901 2.441 -3.086 1.552 -1.284 O1 8PV 15 8PV C2 C14 C 0 1 N N N 9.472 44.033 1.614 -3.407 0.621 -0.572 C2 8PV 16 8PV C9 C15 C 0 1 Y N N 4.681 44.030 -1.539 -9.079 -0.383 -0.569 C9 8PV 17 8PV C11 C16 C 0 1 Y N N 10.499 42.984 1.297 -2.375 -0.300 -0.049 C11 8PV 18 8PV C12 C17 C 0 1 Y N N 11.861 43.157 1.638 -2.741 -1.370 0.769 C12 8PV 19 8PV C14 C18 C 0 1 Y N N 12.416 41.010 0.672 -0.445 -2.030 0.941 C14 8PV 20 8PV N16 N2 N 0 1 N N N 10.614 39.656 -0.343 1.278 -0.765 -0.181 N16 8PV 21 8PV C18 C19 C 0 1 Y N N 11.746 37.595 0.302 3.655 -1.248 -0.138 C18 8PV 22 8PV N19 N3 N 0 1 Y N N 12.718 36.727 0.367 4.529 -0.465 0.537 N19 8PV 23 8PV N21 N4 N 0 1 Y N N 11.589 36.476 2.186 5.370 -1.020 -1.370 N21 8PV 24 8PV N22 N5 N 0 1 Y N N 11.008 37.482 1.418 4.206 -1.558 -1.282 N22 8PV 25 8PV C25 C20 C 0 1 Y N N 14.593 34.505 1.189 7.003 1.112 1.231 C25 8PV 26 8PV N27 N6 N 0 1 Y N N 15.099 32.892 2.837 9.132 1.845 0.565 N27 8PV 27 8PV C29 C21 C 0 1 Y N N 13.258 34.305 3.210 7.905 0.485 -0.904 C29 8PV 28 8PV C30 C22 C 0 1 Y N N 10.120 41.797 0.636 -1.031 -0.097 -0.363 C30 8PV 29 8PV H1 H1 H 0 1 N N N 8.116 43.293 0.289 -4.959 -0.313 0.313 H1 8PV 30 8PV H2 H2 H 0 1 N N N 7.625 45.985 1.370 -5.519 2.353 -0.430 H2 8PV 31 8PV H3 H3 H 0 1 N N N 6.600 44.685 2.068 -5.713 1.320 -1.866 H3 8PV 32 8PV H4 H4 H 0 1 N N N 6.717 47.134 -0.431 -6.987 2.101 1.488 H4 8PV 33 8PV H5 H5 H 0 1 N N N 5.223 47.270 -2.399 -9.202 1.393 2.296 H5 8PV 34 8PV H6 H6 H 0 1 N N N 3.921 45.288 -3.108 -10.542 -0.199 0.979 H6 8PV 35 8PV H7 H7 H 0 1 N N N 5.601 43.024 0.125 -7.455 -0.366 -1.959 H7 8PV 36 8PV H8 H8 H 0 1 N N N 13.838 42.320 1.597 -2.062 -3.056 1.889 H8 8PV 37 8PV H9 H9 H 0 1 N N N 11.006 38.047 -1.655 2.271 -1.667 1.431 H9 8PV 38 8PV H10 H10 H 0 1 N N N 12.448 38.995 -1.157 2.088 -2.692 -0.013 H10 8PV 39 8PV H11 H11 H 0 1 N N N 16.208 33.110 1.077 8.290 2.349 2.395 H11 8PV 40 8PV H12 H12 H 0 1 N N N 13.908 32.770 4.548 9.849 1.264 -1.295 H12 8PV 41 8PV H13 H13 H 0 1 N N N 4.114 43.165 -1.850 -9.666 -1.082 -1.147 H13 8PV 42 8PV H14 H14 H 0 1 N N N 12.175 44.058 2.144 -3.780 -1.526 1.022 H14 8PV 43 8PV H15 H15 H 0 1 N N N 13.152 40.256 0.433 0.305 -2.705 1.325 H15 8PV 44 8PV H16 H16 H 0 1 N N N 10.128 39.983 -1.153 1.540 -0.019 -0.743 H16 8PV 45 8PV H17 H17 H 0 1 N N N 13.420 36.592 -0.332 4.405 -0.075 1.416 H17 8PV 46 8PV H18 H18 H 0 1 N N N 14.807 34.966 0.236 6.218 1.091 1.973 H18 8PV 47 8PV H19 H19 H 0 1 N N N 12.430 34.615 3.830 7.832 -0.033 -1.849 H19 8PV 48 8PV H20 H20 H 0 1 N N N 9.085 41.644 0.369 -0.742 0.732 -0.993 H20 8PV 49 # 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 8PV C8 C7 DOUB Y N 1 8PV C8 C9 SING Y N 2 8PV C7 C6 SING Y N 3 8PV C9 C10 DOUB Y N 4 8PV C17 N16 SING N N 5 8PV C17 C18 SING N N 6 8PV C6 C5 DOUB Y N 7 8PV C10 C5 SING Y N 8 8PV N16 C15 SING N N 9 8PV C5 C4 SING N N 10 8PV C18 N19 SING Y N 11 8PV C18 N22 DOUB Y N 12 8PV C15 C30 DOUB Y N 13 8PV C15 C14 SING Y N 14 8PV N19 C20 SING Y N 15 8PV C30 C11 SING Y N 16 8PV C14 C13 DOUB Y N 17 8PV N3 C4 SING N N 18 8PV N3 C2 SING N N 19 8PV C25 C26 DOUB Y N 20 8PV C25 C24 SING Y N 21 8PV C11 C2 SING N N 22 8PV C11 C12 DOUB Y N 23 8PV C13 C12 SING Y N 24 8PV N22 N21 SING Y N 25 8PV C20 C24 SING N N 26 8PV C20 N21 DOUB Y N 27 8PV C2 O1 DOUB N N 28 8PV C26 N27 SING Y N 29 8PV C24 C29 DOUB Y N 30 8PV N27 C28 DOUB Y N 31 8PV C29 C28 SING Y N 32 8PV N3 H1 SING N N 33 8PV C4 H2 SING N N 34 8PV C4 H3 SING N N 35 8PV C6 H4 SING N N 36 8PV C7 H5 SING N N 37 8PV C8 H6 SING N N 38 8PV C10 H7 SING N N 39 8PV C13 H8 SING N N 40 8PV C17 H9 SING N N 41 8PV C17 H10 SING N N 42 8PV C26 H11 SING N N 43 8PV C28 H12 SING N N 44 8PV C9 H13 SING N N 45 8PV C12 H14 SING N N 46 8PV C14 H15 SING N N 47 8PV N16 H16 SING N N 48 8PV N19 H17 SING N N 49 8PV C25 H18 SING N N 50 8PV C29 H19 SING N N 51 8PV C30 H20 SING N N 52 # 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 8PV SMILES ACDLabs 12.01 "N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4" 8PV InChI InChI 1.03 "InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)" 8PV InChIKey InChI 1.03 XWJOKKXDMHSILW-UHFFFAOYSA-N 8PV SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2" 8PV SMILES CACTVS 3.385 "O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2" 8PV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4" 8PV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4" # 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 8PV "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide" 8PV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(phenylmethyl)-3-[(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)methylamino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8PV "Create component" 2017-02-27 RCSB 8PV "Initial release" 2017-07-26 RCSB #