data_0JK # _chem_comp.id 0JK _chem_comp.name "5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-23 _chem_comp.pdbx_modified_date 2012-05-25 _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 355.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JK _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 4DEH _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 0JK C18 C18 C 0 1 Y N N 21.044 9.735 56.769 -3.324 0.680 -0.811 C18 0JK 1 0JK C17 C17 C 0 1 Y N N 21.751 8.879 57.603 -4.221 -0.206 -0.195 C17 0JK 2 0JK C21 C21 C 0 1 Y N N 21.207 7.650 57.967 -5.536 0.183 0.121 C21 0JK 3 0JK C20 C20 C 0 1 Y N N 21.934 6.819 58.813 -6.353 -0.733 0.719 C20 0JK 4 0JK C19 C19 C 0 1 Y N N 23.182 7.230 59.263 -5.877 -2.012 1.000 C19 0JK 5 0JK N5 N5 N 0 1 Y N N 23.680 8.412 58.894 -4.651 -2.371 0.705 N5 0JK 6 0JK C16 C16 C 0 1 Y N N 23.012 9.240 58.083 -3.800 -1.523 0.119 C16 0JK 7 0JK C15 C15 C 0 1 Y N N 23.573 10.467 57.730 -2.487 -1.913 -0.196 C15 0JK 8 0JK C14 C14 C 0 1 Y N N 22.865 11.323 56.883 -1.644 -1.028 -0.793 C14 0JK 9 0JK C13 C13 C 0 1 Y N N 21.600 10.962 56.408 -2.061 0.264 -1.105 C13 0JK 10 0JK C12 C12 C 0 1 N N N 20.822 11.895 55.471 -1.099 1.217 -1.767 C12 0JK 11 0JK N4 N4 N 0 1 Y N N 20.471 13.148 56.155 -0.357 1.953 -0.740 N4 0JK 12 0JK C10 C10 C 0 1 Y N N 19.504 13.272 57.058 0.814 1.580 -0.181 C10 0JK 13 0JK C11 C11 C 0 1 N N N 18.554 12.434 57.654 1.694 0.419 -0.376 C11 0JK 14 0JK O1 O1 O 0 1 N N N 18.309 11.324 57.176 1.524 -0.364 -1.291 O1 0JK 15 0JK N3 N3 N 0 1 Y N N 21.032 14.237 55.962 -0.702 3.081 -0.209 N3 0JK 16 0JK N2 N2 N 0 1 Y N N 20.533 15.132 56.662 0.174 3.464 0.660 N2 0JK 17 0JK C9 C9 C 0 1 Y N N 19.552 14.610 57.396 1.142 2.573 0.720 C9 0JK 18 0JK C8 C8 C 0 1 N N N 18.658 15.092 58.348 2.408 2.513 1.530 C8 0JK 19 0JK C7 C7 C 0 1 N N N 18.164 14.260 59.354 2.792 1.047 1.739 C7 0JK 20 0JK N1 N1 N 0 1 N N N 17.842 12.903 58.796 2.705 0.264 0.512 N1 0JK 21 0JK C4 C4 C 0 1 Y N N 16.842 12.092 59.402 3.700 -0.680 0.243 C4 0JK 22 0JK C3 C3 C 0 1 Y N N 17.104 10.764 59.729 4.575 -0.486 -0.819 C3 0JK 23 0JK C2 C2 C 0 1 Y N N 16.115 9.972 60.311 5.557 -1.420 -1.082 C2 0JK 24 0JK C1 C1 C 0 1 Y N N 14.851 10.501 60.586 5.671 -2.548 -0.290 C1 0JK 25 0JK C6 C6 C 0 1 Y N N 14.582 11.831 60.262 4.802 -2.744 0.768 C6 0JK 26 0JK C5 C5 C 0 1 Y N N 15.576 12.619 59.676 3.820 -1.811 1.039 C5 0JK 27 0JK H1 H1 H 0 1 N N N 20.069 9.452 56.402 -3.635 1.686 -1.054 H1 0JK 28 0JK H2 H2 H 0 1 N N N 20.238 7.347 57.599 -5.889 1.179 -0.104 H2 0JK 29 0JK H3 H3 H 0 1 N N N 21.532 5.864 59.117 -7.368 -0.466 0.975 H3 0JK 30 0JK H4 H4 H 0 1 N N N 23.754 6.588 59.917 -6.534 -2.726 1.474 H4 0JK 31 0JK H5 H5 H 0 1 N N N 24.544 10.752 58.107 -2.149 -2.913 0.036 H5 0JK 32 0JK H6 H6 H 0 1 N N N 23.297 12.269 56.593 -0.636 -1.333 -1.032 H6 0JK 33 0JK H7 H7 H 0 1 N N N 19.900 11.392 55.145 -0.401 0.656 -2.388 H7 0JK 34 0JK H8 H8 H 0 1 N N N 21.444 12.125 54.593 -1.654 1.920 -2.388 H8 0JK 35 0JK H9 H9 H 0 1 N N N 19.160 15.930 58.853 3.208 3.027 0.996 H9 0JK 36 0JK H10 H10 H 0 1 N N N 17.784 15.468 57.795 2.247 2.990 2.497 H10 0JK 37 0JK H11 H11 H 0 1 N N N 18.922 14.157 60.145 3.813 1.000 2.115 H11 0JK 38 0JK H12 H12 H 0 1 N N N 17.251 14.705 59.777 2.123 0.610 2.481 H12 0JK 39 0JK H13 H13 H 0 1 N N N 18.079 10.345 59.531 4.486 0.395 -1.438 H13 0JK 40 0JK H14 H14 H 0 1 N N N 16.328 8.941 60.551 6.237 -1.270 -1.908 H14 0JK 41 0JK H15 H15 H 0 1 N N N 14.090 9.887 61.045 6.440 -3.277 -0.498 H15 0JK 42 0JK H16 H16 H 0 1 N N N 13.608 12.251 60.464 4.892 -3.626 1.384 H16 0JK 43 0JK H17 H17 H 0 1 N N N 15.364 13.649 59.431 3.145 -1.963 1.868 H17 0JK 44 # 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 0JK C12 N4 SING N N 1 0JK C12 C13 SING N N 2 0JK N3 N4 SING Y N 3 0JK N3 N2 DOUB Y N 4 0JK N4 C10 SING Y N 5 0JK C13 C18 SING Y N 6 0JK C13 C14 DOUB Y N 7 0JK N2 C9 SING Y N 8 0JK C18 C17 DOUB Y N 9 0JK C14 C15 SING Y N 10 0JK C10 C9 DOUB Y N 11 0JK C10 C11 SING N N 12 0JK O1 C11 DOUB N N 13 0JK C9 C8 SING N N 14 0JK C17 C21 SING Y N 15 0JK C17 C16 SING Y N 16 0JK C11 N1 SING N N 17 0JK C15 C16 DOUB Y N 18 0JK C21 C20 DOUB Y N 19 0JK C16 N5 SING Y N 20 0JK C8 C7 SING N N 21 0JK N1 C7 SING N N 22 0JK N1 C4 SING N N 23 0JK C20 C19 SING Y N 24 0JK N5 C19 DOUB Y N 25 0JK C4 C5 DOUB Y N 26 0JK C4 C3 SING Y N 27 0JK C5 C6 SING Y N 28 0JK C3 C2 DOUB Y N 29 0JK C6 C1 DOUB Y N 30 0JK C2 C1 SING Y N 31 0JK C18 H1 SING N N 32 0JK C21 H2 SING N N 33 0JK C20 H3 SING N N 34 0JK C19 H4 SING N N 35 0JK C15 H5 SING N N 36 0JK C14 H6 SING N N 37 0JK C12 H7 SING N N 38 0JK C12 H8 SING N N 39 0JK C8 H9 SING N N 40 0JK C8 H10 SING N N 41 0JK C7 H11 SING N N 42 0JK C7 H12 SING N N 43 0JK C3 H13 SING N N 44 0JK C2 H14 SING N N 45 0JK C1 H15 SING N N 46 0JK C6 H16 SING N N 47 0JK C5 H17 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 0JK SMILES ACDLabs 12.01 "O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5" 0JK InChI InChI 1.03 "InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2" 0JK InChIKey InChI 1.03 ZSFSLLGRLMODAE-UHFFFAOYSA-N 0JK SMILES_CANONICAL CACTVS 3.370 "O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5" 0JK SMILES CACTVS 3.370 "O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5" 0JK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O" 0JK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O" # 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 0JK "SYSTEMATIC NAME" ACDLabs 12.01 "5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one" 0JK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-phenyl-3-(quinolin-6-ylmethyl)-6,7-dihydro-[1,2,3]triazolo[4,5-c]pyridin-4-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 0JK "Create component" 2012-01-23 RCSB #