data_5RJ
# 
_chem_comp.id                                    5RJ 
_chem_comp.name                                  "5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-24 
_chem_comp.pdbx_modified_date                    2022-08-19 
_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                        405.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        7V6X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
5RJ C10 C1  C 0 1 N N N -2.650 -2.273 85.201 1.932  -0.336 1.042  C10 5RJ 1  
5RJ C13 C2  C 0 1 N N N -0.839 -3.619 83.062 -0.520 -1.954 0.845  C13 5RJ 2  
5RJ C17 C3  C 0 1 N N S 2.396  -5.399 84.662 -5.424 -0.681 0.580  C17 5RJ 3  
5RJ C20 C4  C 0 1 N N N 5.079  -5.773 83.447 -5.904 0.803  -1.953 C20 5RJ 4  
5RJ C21 C5  C 0 1 N N N 4.054  -4.773 82.922 -4.548 0.294  -1.516 C21 5RJ 5  
5RJ C24 C6  C 0 1 Y N N -5.349 -2.914 86.935 5.023  -0.459 0.170  C24 5RJ 6  
5RJ C26 C7  C 0 1 Y N N -6.589 -4.971 87.049 6.311  0.122  -1.763 C26 5RJ 7  
5RJ C28 C8  C 0 1 Y N N -5.529 -4.095 89.021 5.688  -2.158 -1.380 C28 5RJ 8  
5RJ C01 C9  C 0 1 Y N N 1.003  -2.681 84.434 -1.726 0.187  0.284  C01 5RJ 9  
5RJ C02 C10 C 0 1 Y N N 1.545  -1.971 85.483 -1.734 1.574  0.064  C02 5RJ 10 
5RJ C03 C11 C 0 1 Y N N 0.710  -1.389 86.409 -0.587 2.304  0.161  C03 5RJ 11 
5RJ C04 C12 C 0 1 Y N N -0.667 -1.509 86.284 0.616  1.671  0.483  C04 5RJ 12 
5RJ C05 C13 C 0 1 Y N N -1.246 -2.215 85.234 0.635  0.273  0.707  C05 5RJ 13 
5RJ C06 C14 C 0 1 Y N N -0.379 -2.812 84.286 -0.535 -0.466 0.607  C06 5RJ 14 
5RJ C12 C15 C 0 1 N N N -4.831 -1.736 86.113 4.316  -0.053 1.438  C12 5RJ 15 
5RJ C14 C16 C 0 1 N N N 1.974  -3.284 83.415 -2.976 -0.580 0.174  C14 5RJ 16 
5RJ C16 C17 C 0 1 N N R 2.708  -4.602 83.644 -4.284 0.138  -0.034 C16 5RJ 17 
5RJ C18 C18 C 0 1 N N N 3.314  -6.575 84.988 -6.763 -0.021 0.244  C18 5RJ 18 
5RJ C19 C19 C 0 1 N N N 4.761  -6.131 84.889 -6.985 -0.040 -1.269 C19 5RJ 19 
5RJ C25 C20 C 0 1 Y N N -6.116 -3.889 86.317 5.658  0.495  -0.603 C25 5RJ 20 
5RJ C27 C21 C 0 1 Y N N -6.295 -5.072 88.402 6.329  -1.205 -2.149 C27 5RJ 21 
5RJ C29 C22 C 0 1 Y N N -5.055 -3.015 88.288 5.040  -1.786 -0.217 C29 5RJ 22 
5RJ C30 C23 C 0 1 N N N -6.434 -3.766 84.827 5.638  1.942  -0.181 C30 5RJ 23 
5RJ N07 N1  N 0 1 N N N -1.403 -0.923 87.212 1.785  2.351  0.592  N07 5RJ 24 
5RJ N08 N2  N 0 1 N N N -2.765 -0.993 87.166 2.881  1.753  0.888  N08 5RJ 25 
5RJ N09 N3  N 0 1 N N N -3.374 -1.678 86.146 2.999  0.496  1.108  N09 5RJ 26 
5RJ O11 O1  O 0 1 N N N -3.264 -2.847 84.360 2.040  -1.529 1.255  O11 5RJ 27 
5RJ O15 O2  O 0 1 N N N 2.189  -2.667 82.414 -2.954 -1.790 0.251  O15 5RJ 28 
5RJ O22 O3  O 0 1 N N N 1.074  -5.482 85.114 -5.262 -0.734 1.999  O22 5RJ 29 
5RJ O23 O4  O 0 1 N N N 4.329  -4.128 81.958 -3.699 0.019  -2.328 O23 5RJ 30 
5RJ H1  H1  H 0 1 N N N -0.928 -4.681 83.335 -0.445 -2.474 -0.111 H1  5RJ 31 
5RJ H2  H2  H 0 1 N N N -1.816 -3.245 82.722 0.335  -2.214 1.468  H2  5RJ 32 
5RJ H3  H3  H 0 1 N N N -0.103 -3.509 82.252 -1.441 -2.251 1.348  H3  5RJ 33 
5RJ H4  H4  H 0 1 N N N 2.762  -4.741 85.463 -5.406 -1.692 0.174  H4  5RJ 34 
5RJ H5  H5  H 0 1 N N N 5.049  -6.683 82.830 -6.014 1.848  -1.661 H5  5RJ 35 
5RJ H6  H6  H 0 1 N N N 6.083  -5.327 83.395 -6.000 0.714  -3.035 H6  5RJ 36 
5RJ H7  H7  H 0 1 N N N -7.184 -5.732 86.566 6.811  0.866  -2.364 H7  5RJ 37 
5RJ H8  H8  H 0 1 N N N -5.301 -4.174 90.074 5.702  -3.195 -1.682 H8  5RJ 38 
5RJ H9  H9  H 0 1 N N N 2.616  -1.872 85.578 -2.661 2.069  -0.185 H9  5RJ 39 
5RJ H10 H10 H 0 1 N N N 1.128  -0.836 87.237 -0.608 3.370  -0.012 H10 5RJ 40 
5RJ H11 H11 H 0 1 N N N -5.238 -0.802 86.527 4.196  -0.924 2.082  H11 5RJ 41 
5RJ H12 H12 H 0 1 N N N -5.163 -1.851 85.071 4.906  0.703  1.956  H12 5RJ 42 
5RJ H13 H13 H 0 1 N N N 2.130  -5.160 82.893 -4.245 1.121  0.436  H13 5RJ 43 
5RJ H14 H14 H 0 1 N N N 3.108  -6.928 86.009 -7.569 -0.565 0.736  H14 5RJ 44 
5RJ H15 H15 H 0 1 N N N 3.131  -7.391 84.274 -6.756 1.011  0.595  H15 5RJ 45 
5RJ H16 H16 H 0 1 N N N 5.419  -6.948 85.218 -7.967 0.374  -1.497 H16 5RJ 46 
5RJ H17 H17 H 0 1 N N N 4.920  -5.251 85.530 -6.930 -1.066 -1.631 H17 5RJ 47 
5RJ H18 H18 H 0 1 N N N -6.663 -5.912 88.973 6.843  -1.497 -3.053 H18 5RJ 48 
5RJ H19 H19 H 0 1 N N N -4.458 -2.255 88.770 4.548  -2.532 0.389  H19 5RJ 49 
5RJ H20 H20 H 0 1 N N N -5.650 -4.268 84.241 6.499  2.147  0.455  H20 5RJ 50 
5RJ H21 H21 H 0 1 N N N -7.405 -4.238 84.619 5.679  2.578  -1.065 H21 5RJ 51 
5RJ H22 H22 H 0 1 N N N -6.476 -2.703 84.548 4.721  2.146  0.372  H22 5RJ 52 
5RJ H23 H23 H 0 1 N N N 1.025  -6.091 85.841 -5.950 -1.237 2.455  H23 5RJ 53 
# 
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 
5RJ O23 C21 DOUB N N 1  
5RJ O15 C14 DOUB N N 2  
5RJ C21 C20 SING N N 3  
5RJ C21 C16 SING N N 4  
5RJ C13 C06 SING N N 5  
5RJ C14 C16 SING N N 6  
5RJ C14 C01 SING N N 7  
5RJ C20 C19 SING N N 8  
5RJ C16 C17 SING N N 9  
5RJ C06 C01 DOUB Y N 10 
5RJ C06 C05 SING Y N 11 
5RJ O11 C10 DOUB N N 12 
5RJ C01 C02 SING Y N 13 
5RJ C17 C18 SING N N 14 
5RJ C17 O22 SING N N 15 
5RJ C30 C25 SING N N 16 
5RJ C19 C18 SING N N 17 
5RJ C10 C05 SING N N 18 
5RJ C10 N09 SING N N 19 
5RJ C05 C04 DOUB Y N 20 
5RJ C02 C03 DOUB Y N 21 
5RJ C12 N09 SING N N 22 
5RJ C12 C24 SING N N 23 
5RJ N09 N08 SING N N 24 
5RJ C04 C03 SING Y N 25 
5RJ C04 N07 SING N N 26 
5RJ C25 C24 DOUB Y N 27 
5RJ C25 C26 SING Y N 28 
5RJ C24 C29 SING Y N 29 
5RJ C26 C27 DOUB Y N 30 
5RJ N08 N07 DOUB N N 31 
5RJ C29 C28 DOUB Y N 32 
5RJ C27 C28 SING Y N 33 
5RJ C13 H1  SING N N 34 
5RJ C13 H2  SING N N 35 
5RJ C13 H3  SING N N 36 
5RJ C17 H4  SING N N 37 
5RJ C20 H5  SING N N 38 
5RJ C20 H6  SING N N 39 
5RJ C26 H7  SING N N 40 
5RJ C28 H8  SING N N 41 
5RJ C02 H9  SING N N 42 
5RJ C03 H10 SING N N 43 
5RJ C12 H11 SING N N 44 
5RJ C12 H12 SING N N 45 
5RJ C16 H13 SING N N 46 
5RJ C18 H14 SING N N 47 
5RJ C18 H15 SING N N 48 
5RJ C19 H16 SING N N 49 
5RJ C19 H17 SING N N 50 
5RJ C27 H18 SING N N 51 
5RJ C29 H19 SING N N 52 
5RJ C30 H20 SING N N 53 
5RJ C30 H21 SING N N 54 
5RJ C30 H22 SING N N 55 
5RJ O22 H23 SING N N 56 
# 
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 
5RJ InChI            InChI                1.03  "InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1" 
5RJ InChIKey         InChI                1.03  WGYHEGBXADFJIU-GHTZIAJQSA-N                                                                                                                                                  
5RJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O"                                                                                                               
5RJ SMILES           CACTVS               3.385 "Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O"                                                                                                                   
5RJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)[C@@H]4[C@H](CCCC4=O)O)C"                                                                                                              
5RJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)C4C(CCCC4=O)O)C"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           5RJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-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 
5RJ "Create component" 2021-08-24 PDBJ 
5RJ "Initial release"  2022-08-24 RCSB 
# 
