data_4V8 # _chem_comp.id 4V8 _chem_comp.name "1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2015-07-10 _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 383.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V8 _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 5BUE _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 4V8 C2 C1 C 0 1 Y N N 17.820 -0.738 14.551 -3.848 0.421 -0.747 C2 4V8 1 4V8 C3 C2 C 0 1 Y N N 16.461 -0.851 14.024 -2.799 1.091 -0.201 C3 4V8 2 4V8 C11 C3 C 0 1 Y N N 19.908 -1.550 15.675 -5.687 -1.186 -0.190 C11 4V8 3 4V8 C12 C4 C 0 1 Y N N 20.570 -2.249 16.689 -6.085 -2.457 0.165 C12 4V8 4 4V8 C14 C5 C 0 1 Y N N 18.502 -2.768 17.735 -3.906 -3.220 0.184 C14 4V8 5 4V8 C15 C6 C 0 1 Y N N 17.794 -2.097 16.728 -3.420 -1.979 -0.171 C15 4V8 6 4V8 C16 C7 C 0 1 N N N 12.911 -1.848 14.168 0.552 1.146 1.054 C16 4V8 7 4V8 C17 C8 C 0 1 N N N 12.806 -2.578 15.470 1.633 2.048 0.953 C17 4V8 8 4V8 C18 C9 C 0 1 N N N 11.633 -2.984 15.966 2.898 1.593 1.069 C18 4V8 9 4V8 C20 C10 C 0 1 N N N 10.433 -2.002 14.170 2.145 -0.617 1.384 C20 4V8 10 4V8 C21 C11 C 0 1 N N N 11.713 -1.545 13.590 0.817 -0.196 1.271 C21 4V8 11 4V8 C23 C12 C 0 1 N N N 9.248 -3.334 15.923 4.535 -0.185 1.403 C23 4V8 12 4V8 C24 C13 C 0 1 Y N N 8.894 -4.615 15.147 5.060 -0.560 0.042 C24 4V8 13 4V8 C25 C14 C 0 1 Y N N 7.557 -4.860 14.762 5.687 0.391 -0.743 C25 4V8 14 4V8 C26 C15 C 0 1 Y N N 7.213 -6.017 14.035 6.169 0.047 -1.992 C26 4V8 15 4V8 C27 C16 C 0 1 Y N N 8.205 -6.950 13.674 6.024 -1.246 -2.457 C27 4V8 16 4V8 C28 C17 C 0 1 Y N N 9.546 -6.723 14.045 5.397 -2.197 -1.673 C28 4V8 17 4V8 C29 C18 C 0 1 Y N N 9.877 -5.560 14.776 4.921 -1.855 -0.421 C29 4V8 18 4V8 N1 N1 N 0 1 Y N N 18.392 0.127 13.824 -4.377 1.223 -1.717 N1 4V8 19 4V8 C4 C19 C 0 1 Y N N 16.405 0.027 13.004 -2.688 2.329 -0.849 C4 4V8 20 4V8 N5 N2 N 0 1 Y N N 17.554 0.609 12.884 -3.627 2.408 -1.749 N5 4V8 21 4V8 C6 C20 C 0 1 N N N 15.319 -1.732 14.449 -1.876 0.644 0.907 C6 4V8 22 4V8 N7 N3 N 0 1 N N N 14.097 -1.522 13.657 -0.751 1.597 0.943 N7 4V8 23 4V8 C8 C21 C 0 1 N N N 14.258 -0.968 12.289 -1.043 3.034 0.858 C8 4V8 24 4V8 C9 C22 C 0 1 N N N 15.183 0.273 12.159 -1.631 3.356 -0.521 C9 4V8 25 4V8 C10 C23 C 0 1 Y N N 18.504 -1.477 15.684 -4.322 -0.927 -0.365 C10 4V8 26 4V8 N13 N4 N 0 1 Y N N 19.854 -2.831 17.676 -5.201 -3.421 0.339 N13 4V8 27 4V8 N19 N5 N 0 1 N N N 10.460 -2.752 15.319 3.149 0.274 1.283 N19 4V8 28 4V8 O22 O1 O 0 1 N N N 9.428 -1.741 13.527 2.396 -1.797 1.576 O22 4V8 29 4V8 H1 H1 H 0 1 N N N 20.472 -1.069 14.889 -6.416 -0.403 -0.335 H1 4V8 30 4V8 H2 H2 H 0 1 N N N 21.647 -2.323 16.683 -7.136 -2.667 0.304 H2 4V8 31 4V8 H3 H3 H 0 1 N N N 17.972 -3.232 18.554 -3.218 -4.038 0.336 H3 4V8 32 4V8 H4 H4 H 0 1 N N N 16.715 -2.057 16.754 -2.359 -1.821 -0.296 H4 4V8 33 4V8 H5 H5 H 0 1 N N N 13.708 -2.784 16.027 1.449 3.099 0.783 H5 4V8 34 4V8 H6 H6 H 0 1 N N N 11.617 -3.512 16.908 3.723 2.286 0.992 H6 4V8 35 4V8 H7 H7 H 0 1 N N N 11.700 -0.956 12.685 0.009 -0.907 1.352 H7 4V8 36 4V8 H8 H8 H 0 1 N N N 8.417 -2.616 15.857 4.574 -1.055 2.059 H8 4V8 37 4V8 H9 H9 H 0 1 N N N 9.438 -3.578 16.979 5.147 0.613 1.822 H9 4V8 38 4V8 H10 H10 H 0 1 N N N 6.788 -4.150 15.029 5.800 1.401 -0.379 H10 4V8 39 4V8 H11 H11 H 0 1 N N N 6.185 -6.189 13.753 6.658 0.790 -2.605 H11 4V8 40 4V8 H12 H12 H 0 1 N N N 7.939 -7.835 13.115 6.399 -1.514 -3.434 H12 4V8 41 4V8 H13 H13 H 0 1 N N N 10.314 -7.432 13.773 5.284 -3.207 -2.036 H13 4V8 42 4V8 H14 H14 H 0 1 N N N 10.906 -5.389 15.058 4.431 -2.597 0.192 H14 4V8 43 4V8 H15 H15 H 0 1 N N N 19.343 0.416 13.933 -5.136 1.012 -2.282 H15 4V8 44 4V8 H16 H16 H 0 1 N N N 15.091 -1.523 15.505 -2.405 0.658 1.860 H16 4V8 45 4V8 H17 H17 H 0 1 N N N 15.629 -2.782 14.341 -1.507 -0.361 0.701 H17 4V8 46 4V8 H18 H18 H 0 1 N N N 13.261 -0.684 11.922 -1.763 3.305 1.631 H18 4V8 47 4V8 H19 H19 H 0 1 N N N 14.671 -1.763 11.651 -0.124 3.601 1.003 H19 4V8 48 4V8 H20 H20 H 0 1 N N N 15.477 0.412 11.108 -0.841 3.320 -1.272 H20 4V8 49 4V8 H21 H21 H 0 1 N N N 14.657 1.171 12.515 -2.079 4.349 -0.506 H21 4V8 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 4V8 C9 C8 SING N N 1 4V8 C9 C4 SING N N 2 4V8 C8 N7 SING N N 3 4V8 N5 C4 DOUB Y N 4 4V8 N5 N1 SING Y N 5 4V8 C4 C3 SING Y N 6 4V8 O22 C20 DOUB N N 7 4V8 C21 C16 DOUB N N 8 4V8 C21 C20 SING N N 9 4V8 N7 C16 SING N N 10 4V8 N7 C6 SING N N 11 4V8 C27 C26 DOUB Y N 12 4V8 C27 C28 SING Y N 13 4V8 N1 C2 SING Y N 14 4V8 C3 C6 SING N N 15 4V8 C3 C2 DOUB Y N 16 4V8 C26 C25 SING Y N 17 4V8 C28 C29 DOUB Y N 18 4V8 C16 C17 SING N N 19 4V8 C20 N19 SING N N 20 4V8 C2 C10 SING N N 21 4V8 C25 C24 DOUB Y N 22 4V8 C29 C24 SING Y N 23 4V8 C24 C23 SING N N 24 4V8 N19 C23 SING N N 25 4V8 N19 C18 SING N N 26 4V8 C17 C18 DOUB N N 27 4V8 C11 C10 DOUB Y N 28 4V8 C11 C12 SING Y N 29 4V8 C10 C15 SING Y N 30 4V8 C12 N13 DOUB Y N 31 4V8 C15 C14 DOUB Y N 32 4V8 N13 C14 SING Y N 33 4V8 C11 H1 SING N N 34 4V8 C12 H2 SING N N 35 4V8 C14 H3 SING N N 36 4V8 C15 H4 SING N N 37 4V8 C17 H5 SING N N 38 4V8 C18 H6 SING N N 39 4V8 C21 H7 SING N N 40 4V8 C23 H8 SING N N 41 4V8 C23 H9 SING N N 42 4V8 C25 H10 SING N N 43 4V8 C26 H11 SING N N 44 4V8 C27 H12 SING N N 45 4V8 C28 H13 SING N N 46 4V8 C29 H14 SING N N 47 4V8 N1 H15 SING N N 48 4V8 C6 H16 SING N N 49 4V8 C6 H17 SING N N 50 4V8 C8 H18 SING N N 51 4V8 C8 H19 SING N N 52 4V8 C9 H20 SING N N 53 4V8 C9 H21 SING N N 54 # 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 4V8 SMILES ACDLabs 12.01 "c5(c1ccncc1)c4CN(C=2C=CN(C(C=2)=O)Cc3ccccc3)CCc4nn5" 4V8 InChI InChI 1.03 "InChI=1S/C23H21N5O/c29-22-14-19(8-12-28(22)15-17-4-2-1-3-5-17)27-13-9-21-20(16-27)23(26-25-21)18-6-10-24-11-7-18/h1-8,10-12,14H,9,13,15-16H2,(H,25,26)" 4V8 InChIKey InChI 1.03 IKCMXTMBGDOSIP-UHFFFAOYSA-N 4V8 SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(C=CN1Cc2ccccc2)N3CCc4n[nH]c(c5ccncc5)c4C3" 4V8 SMILES CACTVS 3.385 "O=C1C=C(C=CN1Cc2ccccc2)N3CCc4n[nH]c(c5ccncc5)c4C3" 4V8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C=CC(=CC2=O)N3CCc4c(c([nH]n4)c5ccncc5)C3" 4V8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C=CC(=CC2=O)N3CCc4c(c([nH]n4)c5ccncc5)C3" # 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 4V8 "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one" 4V8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(phenylmethyl)-4-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4V8 "Create component" 2015-06-04 RCSB 4V8 "Initial release" 2015-07-15 RCSB #