data_JJI
# 
_chem_comp.id                                    JJI 
_chem_comp.name                                  "(4S,11S,18S)-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 N8 O7 S5" 
_chem_comp.mon_nstd_parent_comp_id               JIZ 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-28 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        692.790 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJI 
_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        7ZK6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JJI C01 C1  C 0  1 N N S 118.831 121.748 138.450 -0.704 -0.846 0.407  C01 JJI 1  
JJI C02 C2  C 0  1 Y N N 118.057 120.695 137.667 0.117  -2.099 0.228  C02 JJI 2  
JJI C03 C3  C 0  1 Y N N 117.308 118.572 137.082 1.953  -3.315 -0.058 C03 JJI 3  
JJI C04 C4  C 0  1 Y N N 116.616 119.283 136.103 1.064  -4.332 -0.032 C04 JJI 4  
JJI C05 C5  C 0  1 N N N 117.205 117.047 137.232 3.406  -3.499 -0.228 C05 JJI 5  
JJI C06 C6  C 0  1 N N S 116.293 115.330 138.979 5.645  -2.590 -0.389 C06 JJI 6  
JJI C07 C7  C 0  1 Y N N 116.758 115.283 140.399 6.333  -1.260 -0.208 C07 JJI 7  
JJI C08 C8  C 0  1 Y N N 117.871 115.773 142.345 6.499  0.937  0.076  C08 JJI 8  
JJI C09 C9  C 0  1 Y N N 117.050 114.776 142.848 7.819  0.656  0.063  C09 JJI 9  
JJI C10 C10 C 0  1 N N N 118.924 116.422 143.233 5.950  2.296  0.241  C10 JJI 10 
JJI C11 C11 C 0  1 N N S 117.461 118.083 144.257 4.056  3.799  0.404  C11 JJI 11 
JJI C12 C12 C 0  1 Y N N 117.772 119.356 143.593 2.551  3.707  0.430  C12 JJI 12 
JJI C13 C13 C 0  1 Y N N 118.168 120.975 142.098 0.563  2.716  0.449  C13 JJI 13 
JJI C14 C14 C 0  1 Y N N 118.384 121.744 143.225 0.129  3.994  0.474  C14 JJI 14 
JJI C15 C15 C 0  1 N N N 118.217 121.522 140.706 -0.337 1.548  0.446  C15 JJI 15 
JJI C16 C16 C 0  1 N N N 116.517 114.085 138.158 5.941  -3.138 -1.786 C16 JJI 16 
JJI C17 C17 C 0  1 N N N 117.311 118.630 145.654 4.501  4.682  -0.764 C17 JJI 17 
JJI C18 C18 C 0  1 N N N 120.159 122.085 137.779 -1.687 -0.700 -0.756 C18 JJI 18 
JJI N01 N1  N 0  1 N N N 119.078 121.065 139.685 0.225  0.306  0.425  N01 JJI 19 
JJI N02 N2  N 0  1 Y N N 118.055 119.375 137.903 1.396  -2.109 0.087  N02 JJI 20 
JJI N03 N3  N 0  1 N N N 116.596 116.628 138.459 4.190  -2.382 -0.232 N03 JJI 21 
JJI N04 N4  N 0  1 Y N N 117.681 116.022 141.006 5.718  -0.137 -0.076 N04 JJI 22 
JJI N05 N5  N 0  1 N N N 118.722 117.490 144.151 4.592  2.433  0.230  N05 JJI 23 
JJI N06 N6  N 0  1 Y N N 117.847 119.684 142.324 1.894  2.600  0.426  N06 JJI 24 
JJI O01 O1  O 0  1 N N N 117.588 116.288 136.420 3.890  -4.607 -0.360 O01 JJI 25 
JJI O02 O2  O 0  1 N N N 120.011 115.993 143.204 6.680  3.259  0.383  O02 JJI 26 
JJI O03 O3  O 0  1 N N N 117.459 122.354 140.407 -1.545 1.688  0.462  O03 JJI 27 
JJI S01 S1  S 0  1 Y N N 117.047 120.900 136.365 -0.505 -3.687 0.184  S01 JJI 28 
JJI S02 S2  S 0  1 Y N N 116.103 114.281 141.535 8.023  -1.029 -0.150 S02 JJI 29 
JJI S03 S3  S 0  1 Y N N 118.141 120.666 144.501 1.484  5.038  0.467  S03 JJI 30 
JJI S04 S4  S 0  1 N N N 120.101 121.597 136.028 -2.803 -2.130 -0.788 S04 JJI 31 
JJI S   S5  S 0  1 N N N 120.215 119.815 135.465 -4.087 -1.748 0.764  S   JJI 32 
JJI C1  C19 C 0  1 Y N N 120.091 119.486 133.699 -5.301 -0.706 0.026  C1  JJI 33 
JJI C2  C20 C 0  1 Y N N 120.435 120.415 132.722 -6.415 -0.310 0.756  C2  JJI 34 
JJI N2  N7  N 1  1 N N N 120.940 121.750 132.999 -6.584 -0.762 2.155  N2  JJI 35 
JJI O21 O4  O 0  1 N N N 120.053 122.836 133.064 -7.608 -0.501 2.761  O21 JJI 36 
JJI O22 O5  O -1 1 N N N 122.316 121.982 133.163 -5.698 -1.396 2.701  O22 JJI 37 
JJI C3  C21 C 0  1 Y N N 120.303 120.066 131.399 -7.365 0.506  0.174  C3  JJI 38 
JJI C4  C22 C 0  1 Y N N 119.824 118.822 131.066 -7.209 0.929  -1.133 C4  JJI 39 
JJI N4  N8  N 1  1 N N N 119.697 118.476 129.679 -8.230 1.803  -1.754 N4  JJI 40 
JJI O41 O6  O 0  1 N N N 120.193 117.232 129.258 -9.206 2.149  -1.113 O41 JJI 41 
JJI O42 O7  O -1 1 N N N 119.094 119.383 128.789 -8.094 2.176  -2.905 O42 JJI 42 
JJI C5  C23 C 0  1 Y N N 119.478 117.900 132.034 -6.101 0.537  -1.863 C5  JJI 43 
JJI C6  C24 C 0  1 Y N N 119.612 118.241 133.361 -5.144 -0.274 -1.286 C6  JJI 44 
JJI H5  H1  H 0  1 N N N 118.224 122.655 138.591 -1.251 -0.894 1.349  H5  JJI 45 
JJI H19 H4  H 0  1 N N N 115.953 118.890 135.346 1.305  -5.379 -0.133 H19 JJI 46 
JJI H6  H6  H 0  1 N N N 115.198 115.351 139.085 5.999  -3.293 0.365  H6  JJI 47 
JJI H7  H7  H 0  1 N N N 117.021 114.397 143.859 8.616  1.377  0.170  H7  JJI 48 
JJI H8  H8  H 0  1 N N N 116.596 117.526 143.867 4.416  4.221  1.343  H8  JJI 49 
JJI H9  H9  H 0  1 N N N 118.647 122.790 143.277 -0.905 4.307  0.495  H9  JJI 50 
JJI H10 H10 H 0  1 N N N 116.135 114.244 137.139 7.016  -3.269 -1.905 H10 JJI 51 
JJI H11 H11 H 0  1 N N N 117.593 113.863 138.115 5.442  -4.099 -1.913 H11 JJI 52 
JJI H12 H12 H 0  1 N N N 115.986 113.240 138.621 5.575  -2.438 -2.537 H12 JJI 53 
JJI H1  H13 H 0  1 N N N 117.066 117.810 146.345 4.080  5.681  -0.645 H1  JJI 54 
JJI H2  H14 H 0  1 N N N 118.254 119.103 145.966 5.589  4.746  -0.778 H2  JJI 55 
JJI H3  H15 H 0  1 N N N 116.503 119.377 145.671 4.150  4.249  -1.701 H3  JJI 56 
JJI H13 H16 H 0  1 N N N 120.341 123.167 137.851 -2.270 0.212  -0.628 H13 JJI 57 
JJI H14 H17 H 0  1 N N N 120.972 121.542 138.283 -1.135 -0.650 -1.694 H14 JJI 58 
JJI H15 H18 H 0  1 N N N 119.772 120.355 139.808 1.187  0.183  0.422  H15 JJI 59 
JJI H16 H19 H 0  1 N N N 116.335 117.381 139.063 3.811  -1.494 -0.137 H16 JJI 60 
JJI H17 H20 H 0  1 N N N 119.479 117.815 144.718 4.006  1.669  0.113  H17 JJI 61 
JJI H21 H21 H 0  1 N N N 120.575 120.767 130.624 -8.232 0.814  0.740  H21 JJI 62 
JJI H22 H22 H 0  1 N N N 119.107 116.925 131.754 -5.982 0.869  -2.883 H22 JJI 63 
JJI H23 H23 H 0  1 N N N 119.343 117.535 134.133 -4.277 -0.576 -1.855 H23 JJI 64 
# 
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 
JJI C01 C02 SING N N 1  
JJI C01 C18 SING N N 2  
JJI C01 N01 SING N N 3  
JJI C02 N02 DOUB Y N 4  
JJI C02 S01 SING Y N 5  
JJI C03 C04 DOUB Y N 6  
JJI C03 C05 SING N N 7  
JJI C03 N02 SING Y N 8  
JJI C04 S01 SING Y N 9  
JJI C05 N03 SING N N 10 
JJI C05 O01 DOUB N N 11 
JJI C06 C07 SING N N 12 
JJI C06 C16 SING N N 13 
JJI C06 N03 SING N N 14 
JJI C07 N04 DOUB Y N 15 
JJI C07 S02 SING Y N 16 
JJI C08 C09 DOUB Y N 17 
JJI C08 C10 SING N N 18 
JJI C08 N04 SING Y N 19 
JJI C09 S02 SING Y N 20 
JJI C10 N05 SING N N 21 
JJI C10 O02 DOUB N N 22 
JJI C11 C12 SING N N 23 
JJI C11 C17 SING N N 24 
JJI C11 N05 SING N N 25 
JJI C12 N06 DOUB Y N 26 
JJI C12 S03 SING Y N 27 
JJI C13 C14 DOUB Y N 28 
JJI C13 C15 SING N N 29 
JJI C13 N06 SING Y N 30 
JJI C14 S03 SING Y N 31 
JJI C15 N01 SING N N 32 
JJI C15 O03 DOUB N N 33 
JJI C18 S04 SING N N 34 
JJI S04 S   SING N N 35 
JJI S   C1  SING N N 36 
JJI C1  C2  DOUB Y N 37 
JJI C1  C6  SING Y N 38 
JJI C2  N2  SING N N 39 
JJI C2  C3  SING Y N 40 
JJI N2  O21 DOUB N N 41 
JJI N2  O22 SING N N 42 
JJI C3  C4  DOUB Y N 43 
JJI C4  N4  SING N N 44 
JJI C4  C5  SING Y N 45 
JJI N4  O41 DOUB N N 46 
JJI N4  O42 SING N N 47 
JJI C5  C6  DOUB Y N 48 
JJI C01 H5  SING N N 49 
JJI C04 H19 SING N N 50 
JJI C06 H6  SING N N 51 
JJI C09 H7  SING N N 52 
JJI C11 H8  SING N N 53 
JJI C14 H9  SING N N 54 
JJI C16 H10 SING N N 55 
JJI C16 H11 SING N N 56 
JJI C16 H12 SING N N 57 
JJI C17 H1  SING N N 58 
JJI C17 H2  SING N N 59 
JJI C17 H3  SING N N 60 
JJI C18 H13 SING N N 61 
JJI C18 H14 SING N N 62 
JJI N01 H15 SING N N 63 
JJI N03 H16 SING N N 64 
JJI N05 H17 SING N N 65 
JJI C3  H21 SING N N 66 
JJI C5  H22 SING N N 67 
JJI C6  H23 SING N N 68 
# 
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 
JJI InChI            InChI                1.06  "InChI=1S/C24H20N8O7S5/c1-10-22-28-13(6-40-22)19(33)25-11(2)23-29-15(7-41-23)21(35)27-16(24-30-14(8-42-24)20(34)26-10)9-43-44-18-4-3-12(31(36)37)5-17(18)32(38)39/h3-8,10-11,16H,9H2,1-2H3,(H,25,33)(H,26,34)(H,27,35)/t10-,11-,16-/m0/s1" 
JJI InChIKey         InChI                1.06  MMEXOHZELNPTHF-MMPTUQATSA-N                                                                                                                                                                                                                
JJI SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1NC(=O)c2csc(n2)[C@H](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[C@H](C)NC(=O)c5csc1n5"                                                                                                                                 
JJI SMILES           CACTVS               3.385 "C[CH]1NC(=O)c2csc(n2)[CH](CSSc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)NC(=O)c4csc(n4)[CH](C)NC(=O)c5csc1n5"                                                                                                                                     
JJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C"                                                                                                                                
JJI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CSSc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])C"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           JJI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(4~{S},11~{S},18~{S})-4-[[(2,4-dinitrophenyl)disulfanyl]methyl]-11,18-dimethyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJI "Create component"  2022-04-28 PDBE 
JJI "Modify descriptor" 2022-08-22 RCSB 
JJI "Initial release"   2023-04-26 RCSB 
# 
