data_9H5
# 
_chem_comp.id                                    9H5 
_chem_comp.name                                  "[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 I2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-18 
_chem_comp.pdbx_modified_date                    2018-05-04 
_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                        537.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9H5 
_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        5O1A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9H5 N1  N1  N 0 1 Y N N 92.243 92.034  -42.994 -2.501 -0.374 0.293  N1  9H5 1  
9H5 N3  N2  N 0 1 N N N 91.943 100.541 -45.030 5.921  -0.184 1.199  N3  9H5 2  
9H5 C4  C1  C 0 1 Y N N 91.681 93.176  -43.601 -1.185 -0.120 -0.104 C4  9H5 3  
9H5 C5  C2  C 0 1 Y N N 91.582 94.321  -42.774 -0.743 1.189  -0.240 C5  9H5 4  
9H5 C6  C3  C 0 1 Y N N 91.058 95.513  -43.308 0.560  1.443  -0.633 C6  9H5 5  
9H5 C7  C4  C 0 1 Y N N 91.620 90.902  -42.537 -3.045 -0.050 1.503  C7  9H5 6  
9H5 C8  C5  C 0 1 Y N N 92.579 90.067  -41.998 -4.333 -0.449 1.507  C8  9H5 7  
9H5 C10 C6  C 0 1 Y N N 93.597 91.909  -42.743 -3.460 -0.982 -0.468 C10 9H5 8  
9H5 C13 C7  C 0 1 N N N 90.444 100.324 -45.179 6.093  0.713  0.049  C13 9H5 9  
9H5 C15 C8  C 0 1 N N N 92.287 98.086  -45.189 3.605  -0.698 0.590  C15 9H5 10 
9H5 C12 C9  C 0 1 N N N 90.195 99.090  -46.043 5.227  0.218  -1.115 C12 9H5 11 
9H5 C16 C10 C 0 1 N N N 92.224 101.812 -44.285 6.861  0.155  2.276  C16 9H5 12 
9H5 C14 C11 C 0 1 N N N 92.599 99.336  -44.372 4.535  -0.166 1.686  C14 9H5 13 
9H5 N2  N3  N 0 1 N N N 90.853 97.927  -45.453 3.843  0.075  -0.639 N2  9H5 14 
9H5 C11 C12 C 0 1 N N N 90.091 96.778  -45.241 2.819  0.636  -1.312 C11 9H5 15 
9H5 O2  O1  O 0 1 N N N 88.889 96.728  -45.507 3.040  1.359  -2.264 O2  9H5 16 
9H5 C1  C13 C 0 1 Y N N 90.663 95.549  -44.650 1.430  0.374  -0.893 C1  9H5 17 
9H5 I2  I1  I 0 1 N N N 92.159 94.259  -40.718 -2.049 2.780  0.150  I2  9H5 18 
9H5 O1  O2  O 0 1 N N N 90.923 96.665  -42.569 0.993  2.722  -0.767 O1  9H5 19 
9H5 C2  C14 C 0 1 Y N N 90.767 94.410  -45.466 0.976  -0.941 -0.753 C2  9H5 20 
9H5 C3  C15 C 0 1 Y N N 91.285 93.205  -44.966 -0.319 -1.182 -0.357 C3  9H5 21 
9H5 I1  I2  I 0 1 N N N 91.367 91.565  -46.340 -0.998 -3.153 -0.148 I1  9H5 22 
9H5 C9  C16 C 0 1 Y N N 93.836 90.701  -42.125 -4.596 -1.040 0.255  C9  9H5 23 
9H5 H2  H2  H 0 1 N N N 90.561 90.698  -42.589 -2.532 0.441  2.317  H2  9H5 24 
9H5 H3  H3  H 0 1 N N N 92.400 89.098  -41.556 -5.034 -0.336 2.321  H3  9H5 25 
9H5 H4  H4  H 0 1 N N N 94.349 92.643  -42.992 -3.330 -1.351 -1.475 H4  9H5 26 
9H5 H5  H5  H 0 1 N N N 89.991 101.205 -45.658 5.787  1.722  0.325  H5  9H5 27 
9H5 H6  H6  H 0 1 N N N 89.994 100.174 -44.186 7.140  0.720  -0.254 H6  9H5 28 
9H5 H7  H7  H 0 1 N N N 92.643 97.205  -44.635 3.819  -1.751 0.407  H7  9H5 29 
9H5 H8  H8  H 0 1 N N N 92.817 98.153  -46.151 2.567  -0.584 0.902  H8  9H5 30 
9H5 H9  H9  H 0 1 N N N 90.598 99.264  -47.052 5.261  0.940  -1.930 H9  9H5 31 
9H5 H10 H10 H 0 1 N N N 89.113 98.903  -46.108 5.597  -0.747 -1.461 H10 9H5 32 
9H5 H11 H11 H 0 1 N N N 93.311 101.949 -44.189 6.765  -0.570 3.084  H11 9H5 33 
9H5 H12 H12 H 0 1 N N N 91.795 102.662 -44.836 7.879  0.135  1.888  H12 9H5 34 
9H5 H13 H13 H 0 1 N N N 91.772 101.758 -43.284 6.636  1.152  2.655  H13 9H5 35 
9H5 H14 H14 H 0 1 N N N 92.207 99.216  -43.351 4.452  -0.798 2.571  H14 9H5 36 
9H5 H15 H15 H 0 1 N N N 93.688 99.487  -44.331 4.251  0.855  1.940  H15 9H5 37 
9H5 H16 H16 H 0 1 N N N 91.224 96.509  -41.681 1.374  3.095  0.040  H16 9H5 38 
9H5 H17 H17 H 0 1 N N N 90.443 94.462  -46.495 1.644  -1.767 -0.948 H17 9H5 39 
9H5 H18 H18 H 0 1 N N N 94.792 90.316  -41.802 -5.537 -1.464 -0.066 H18 9H5 40 
# 
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 
9H5 I1  C3  SING N N 1  
9H5 C12 N2  SING N N 2  
9H5 C12 C13 SING N N 3  
9H5 O2  C11 DOUB N N 4  
9H5 C2  C3  DOUB Y N 5  
9H5 C2  C1  SING Y N 6  
9H5 N2  C11 SING N N 7  
9H5 N2  C15 SING N N 8  
9H5 C11 C1  SING N N 9  
9H5 C15 C14 SING N N 10 
9H5 C13 N3  SING N N 11 
9H5 N3  C14 SING N N 12 
9H5 N3  C16 SING N N 13 
9H5 C3  C4  SING Y N 14 
9H5 C1  C6  DOUB Y N 15 
9H5 C4  N1  SING N N 16 
9H5 C4  C5  DOUB Y N 17 
9H5 C6  C5  SING Y N 18 
9H5 C6  O1  SING N N 19 
9H5 N1  C10 SING Y N 20 
9H5 N1  C7  SING Y N 21 
9H5 C5  I2  SING N N 22 
9H5 C10 C9  DOUB Y N 23 
9H5 C7  C8  DOUB Y N 24 
9H5 C9  C8  SING Y N 25 
9H5 C7  H2  SING N N 26 
9H5 C8  H3  SING N N 27 
9H5 C10 H4  SING N N 28 
9H5 C13 H5  SING N N 29 
9H5 C13 H6  SING N N 30 
9H5 C15 H7  SING N N 31 
9H5 C15 H8  SING N N 32 
9H5 C12 H9  SING N N 33 
9H5 C12 H10 SING N N 34 
9H5 C16 H11 SING N N 35 
9H5 C16 H12 SING N N 36 
9H5 C16 H13 SING N N 37 
9H5 C14 H14 SING N N 38 
9H5 C14 H15 SING N N 39 
9H5 O1  H16 SING N N 40 
9H5 C2  H17 SING N N 41 
9H5 C9  H18 SING N N 42 
# 
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 
9H5 InChI            InChI                1.03  "InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3" 
9H5 InChIKey         InChI                1.03  GGYKNHZCHUFDBZ-UHFFFAOYSA-N                                                                                         
9H5 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O"                                                                          
9H5 SMILES           CACTVS               3.385 "CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O"                                                                          
9H5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I"                                                                          
9H5 SMILES           "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I"                                                                          
# 
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 
9H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9H5 "Create component" 2017-05-18 EBI  
9H5 "Initial release"  2018-05-09 RCSB 
# 
