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 
# 
