data_JZO # _chem_comp.id JZO _chem_comp.name "4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 360.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZO _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 3KCF _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 JZO C1 C1 C 0 1 N N N 62.837 85.676 116.643 6.661 -2.094 1.098 C1 JZO 1 JZO O2 O2 O 0 1 N N N 63.139 86.883 117.312 5.537 -1.661 0.329 O2 JZO 2 JZO C3 C3 C 0 1 N N N 62.389 87.006 118.511 4.285 -2.168 0.794 C3 JZO 3 JZO C4 C4 C 0 1 Y N N 62.731 88.304 119.191 3.175 -1.651 -0.085 C4 JZO 4 JZO C5 C5 C 0 1 Y N N 64.003 88.913 118.998 2.788 -2.369 -1.202 C5 JZO 5 JZO C6 C6 C 0 1 Y N N 64.312 90.129 119.648 1.770 -1.901 -2.014 C6 JZO 6 JZO C7 C7 C 0 1 Y N N 63.352 90.743 120.497 1.135 -0.714 -1.714 C7 JZO 7 JZO C8 C8 C 0 1 Y N N 62.073 90.139 120.692 1.521 0.015 -0.588 C8 JZO 8 JZO C9 C9 C 0 1 Y N N 61.775 88.914 120.031 2.544 -0.465 0.229 C9 JZO 9 JZO C10 C10 C 0 1 N N N 61.030 90.754 121.590 0.843 1.290 -0.261 C10 JZO 10 JZO C11 C11 C 0 1 N N N 60.586 92.049 121.673 -0.479 1.449 0.122 C11 JZO 11 JZO N12 N12 N 0 1 N N N 59.596 92.101 122.664 -0.701 2.788 0.331 N12 JZO 12 JZO C13 C13 C 0 1 N N N 58.825 93.297 123.101 -1.975 3.380 0.749 C13 JZO 13 JZO N14 N14 N 0 1 N N N 59.432 90.831 123.197 0.478 3.498 0.085 N14 JZO 14 JZO C15 C15 C 0 1 N N N 58.487 90.460 124.265 0.639 4.949 0.201 C15 JZO 15 JZO C16 C16 C 0 1 N N N 60.252 89.993 122.599 1.443 2.627 -0.271 C16 JZO 16 JZO O17 O17 O 0 1 N N N 60.354 88.793 122.839 2.596 2.900 -0.552 O17 JZO 17 JZO C18 C18 C 0 1 Y N N 61.045 93.241 120.866 -1.473 0.371 0.276 C18 JZO 18 JZO C19 C19 C 0 1 Y N N 60.978 93.234 119.435 -1.145 -0.782 1.013 C19 JZO 19 JZO C20 C20 C 0 1 Y N N 61.397 94.375 118.694 -2.043 -1.787 1.169 C20 JZO 20 JZO C21 C21 C 0 1 Y N N 61.882 95.524 119.377 -3.322 -1.686 0.591 C21 JZO 21 JZO N22 N22 N 0 1 Y N N 62.280 96.632 118.703 -4.219 -2.668 0.735 N22 JZO 22 JZO C23 C23 C 0 1 Y N N 62.746 97.751 119.338 -5.407 -2.552 0.186 C23 JZO 23 JZO C24 C24 C 0 1 Y N N 62.813 97.753 120.755 -5.746 -1.413 -0.548 C24 JZO 24 JZO N25 N25 N 0 1 Y N N 62.421 96.650 121.451 -4.883 -0.435 -0.704 N25 JZO 25 JZO C26 C26 C 0 1 Y N N 61.952 95.533 120.813 -3.667 -0.530 -0.154 C26 JZO 26 JZO C27 C27 C 0 1 Y N N 61.541 94.398 121.545 -2.727 0.503 -0.301 C27 JZO 27 JZO H1 H1 H 0 1 N N N 63.432 85.609 115.720 6.544 -1.764 2.130 H1 JZO 28 JZO H1A H1A H 0 1 N N N 63.077 84.825 117.297 6.724 -3.182 1.069 H1A JZO 29 JZO H1B H1B H 0 1 N N N 61.766 85.654 116.391 7.573 -1.667 0.681 H1B JZO 30 JZO H3 H3 H 0 1 N N N 61.315 86.990 118.274 4.298 -3.257 0.759 H3 JZO 31 JZO H3A H3A H 0 1 N N N 62.631 86.168 119.181 4.118 -1.840 1.820 H3A JZO 32 JZO H5 H5 H 0 1 N N N 64.733 88.445 118.354 3.283 -3.299 -1.442 H5 JZO 33 JZO H6 H6 H 0 1 N N N 65.277 90.591 119.500 1.473 -2.466 -2.885 H6 JZO 34 JZO H7 H7 H 0 1 N N N 63.591 91.670 120.997 0.341 -0.350 -2.349 H7 JZO 35 JZO H9 H9 H 0 1 N N N 60.811 88.448 120.173 2.844 0.093 1.104 H9 JZO 36 JZO H13 H13 H 0 1 N N N 58.123 93.010 123.898 -1.984 3.496 1.833 H13 JZO 37 JZO H13A H13A H 0 0 N N N 59.519 94.061 123.481 -2.093 4.356 0.278 H13A JZO 38 JZO H13B H13B H 0 0 N N N 58.264 93.704 122.247 -2.795 2.729 0.446 H13B JZO 39 JZO H15 H15 H 0 1 N N N 58.580 89.385 124.480 0.951 5.200 1.215 H15 JZO 40 JZO H15A H15A H 0 0 N N N 58.715 91.037 125.173 1.396 5.288 -0.506 H15A JZO 41 JZO H15B H15B H 0 0 N N N 57.460 90.681 123.939 -0.309 5.439 -0.019 H15B JZO 42 JZO H19 H19 H 0 1 N N N 60.609 92.361 118.917 -0.165 -0.868 1.461 H19 JZO 43 JZO H20 H20 H 0 1 N N N 61.347 94.368 117.615 -1.776 -2.666 1.737 H20 JZO 44 JZO H23 H23 H 0 1 N N N 63.057 98.616 118.771 -6.129 -3.346 0.304 H23 JZO 45 JZO H24 H24 H 0 1 N N N 63.173 98.626 121.280 -6.728 -1.335 -0.991 H24 JZO 46 JZO H27 H27 H 0 1 N N N 61.601 94.403 122.623 -2.977 1.391 -0.862 H27 JZO 47 # 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 JZO C1 O2 SING N N 1 JZO O2 C3 SING N N 2 JZO C3 C4 SING N N 3 JZO C4 C5 DOUB Y N 4 JZO C4 C9 SING Y N 5 JZO C5 C6 SING Y N 6 JZO C6 C7 DOUB Y N 7 JZO C7 C8 SING Y N 8 JZO C8 C9 DOUB Y N 9 JZO C8 C10 SING N N 10 JZO C10 C11 DOUB N N 11 JZO C10 C16 SING N N 12 JZO C11 N12 SING N N 13 JZO C11 C18 SING N N 14 JZO N12 C13 SING N N 15 JZO N12 N14 SING N N 16 JZO N14 C15 SING N N 17 JZO N14 C16 SING N N 18 JZO C16 O17 DOUB N N 19 JZO C18 C19 DOUB Y N 20 JZO C18 C27 SING Y N 21 JZO C19 C20 SING Y N 22 JZO C20 C21 DOUB Y N 23 JZO C21 N22 SING Y N 24 JZO C21 C26 SING Y N 25 JZO N22 C23 DOUB Y N 26 JZO C23 C24 SING Y N 27 JZO C24 N25 DOUB Y N 28 JZO N25 C26 SING Y N 29 JZO C26 C27 DOUB Y N 30 JZO C1 H1 SING N N 31 JZO C1 H1A SING N N 32 JZO C1 H1B SING N N 33 JZO C3 H3 SING N N 34 JZO C3 H3A SING N N 35 JZO C5 H5 SING N N 36 JZO C6 H6 SING N N 37 JZO C7 H7 SING N N 38 JZO C9 H9 SING N N 39 JZO C13 H13 SING N N 40 JZO C13 H13A SING N N 41 JZO C13 H13B SING N N 42 JZO C15 H15 SING N N 43 JZO C15 H15A SING N N 44 JZO C15 H15B SING N N 45 JZO C19 H19 SING N N 46 JZO C20 H20 SING N N 47 JZO C23 H23 SING N N 48 JZO C24 H24 SING N N 49 JZO C27 H27 SING N N 50 # 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 JZO SMILES ACDLabs 11.02 "O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC" JZO SMILES_CANONICAL CACTVS 3.352 "COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3" JZO SMILES CACTVS 3.352 "COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3" JZO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4" JZO SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4" JZO InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3" JZO InChIKey InChI 1.03 OWJLLMXRMBEWIM-UHFFFAOYSA-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 JZO "SYSTEMATIC NAME" ACDLabs 11.02 "4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-(quinoxalin-6-yl)-1,2-dihydro-3H-pyrazol-3-one" JZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-pyrazol-3-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 JZO "Create component" 2009-10-22 RCSB JZO "Modify aromatic_flag" 2011-06-04 RCSB JZO "Modify descriptor" 2011-06-04 RCSB #