data_9RT
# 
_chem_comp.id                                    9RT 
_chem_comp.name                                  "4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-05 
_chem_comp.pdbx_modified_date                    2018-07-27 
_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                        277.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9RT 
_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        5OD5 
_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 
9RT N1  N1  N 0 1 N N N -14.741 12.751 2.785  6.114  1.239  -0.296 N1  9RT 1  
9RT C1  C1  C 0 1 N N N -15.845 12.066 3.496  4.888  2.007  -0.040 C1  9RT 2  
9RT C2  C2  C 0 1 Y N N -16.408 10.854 2.781  3.707  1.072  -0.003 C2  9RT 3  
9RT C3  C3  C 0 1 Y N N -16.439 9.611  3.395  3.320  0.495  1.192  C3  9RT 4  
9RT C4  C4  C 0 1 Y N N -16.952 8.505  2.743  2.237  -0.364 1.226  C4  9RT 5  
9RT C5  C5  C 0 1 Y N N -17.469 8.643  1.462  1.542  -0.646 0.064  C5  9RT 6  
9RT S1  S1  S 0 1 N N N -18.104 7.228  0.616  0.162  -1.741 0.107  S1  9RT 7  
9RT O1  O1  O 0 1 N N N -19.136 6.645  1.415  0.019  -2.257 -1.209 O1  9RT 8  
9RT O2  O2  O 0 1 N N N -18.362 7.570  -0.747 0.340  -2.565 1.251  O2  9RT 9  
9RT N2  N2  N 0 1 N N N -16.895 6.167  0.595  -1.184 -0.822 0.398  N2  9RT 10 
9RT C6  C6  C 0 1 N N N -15.544 6.654  0.840  -1.623 0.168  -0.589 C6  9RT 11 
9RT C7  C7  C 0 1 Y N N -14.486 5.744  0.282  -3.034 0.597  -0.278 C7  9RT 12 
9RT C8  C8  C 0 1 Y N N -13.162 5.877  0.629  -3.251 1.735  0.475  C8  9RT 13 
9RT C9  C9  C 0 1 Y N N -12.244 5.010  0.077  -4.553 2.121  0.756  C9  9RT 14 
9RT C10 C10 C 0 1 Y N N -12.670 4.055  -0.817 -5.592 1.344  0.266  C10 9RT 15 
9RT C11 C11 C 0 1 Y N N -14.007 3.982  -1.105 -5.297 0.219  -0.480 C11 9RT 16 
9RT N3  N3  N 0 1 Y N N -14.911 4.820  -0.583 -4.046 -0.116 -0.732 N3  9RT 17 
9RT C12 C12 C 0 1 Y N N -17.425 9.867  0.822  1.929  -0.068 -1.130 C12 9RT 18 
9RT C13 C13 C 0 1 Y N N -16.910 10.963 1.492  3.009  0.795  -1.163 C13 9RT 19 
9RT H1  H1  H 0 1 N N N -14.432 13.534 3.324  6.921  1.845  -0.325 H1  9RT 20 
9RT H2  H2  H 0 1 N N N -13.981 12.114 2.657  6.234  0.510  0.391  H2  9RT 21 
9RT H4  H4  H 0 1 N N N -16.661 12.789 3.637  4.975  2.521  0.918  H4  9RT 22 
9RT H5  H5  H 0 1 N N N -15.470 11.740 4.477  4.746  2.740  -0.834 H5  9RT 23 
9RT H6  H6  H 0 1 N N N -16.056 9.505  4.399  3.863  0.715  2.099  H6  9RT 24 
9RT H7  H7  H 0 1 N N N -16.951 7.540  3.227  1.934  -0.815 2.159  H7  9RT 25 
9RT H8  H8  H 0 1 N N N -17.093 5.479  1.293  -1.682 -0.938 1.222  H8  9RT 26 
9RT H9  H9  H 0 1 N N N -15.394 6.743  1.926  -0.963 1.035  -0.553 H9  9RT 27 
9RT H10 H10 H 0 1 N N N -15.437 7.644  0.373  -1.589 -0.273 -1.585 H10 9RT 28 
9RT H11 H11 H 0 1 N N N -12.848 6.645  1.320  -2.418 2.316  0.841  H11 9RT 29 
9RT H12 H12 H 0 1 N N N -11.200 5.080  0.344  -4.753 3.006  1.342  H12 9RT 30 
9RT H13 H13 H 0 1 N N N -11.967 3.379  -1.281 -6.618 1.615  0.465  H13 9RT 31 
9RT H14 H14 H 0 1 N N N -14.347 3.214  -1.784 -6.101 -0.392 -0.866 H14 9RT 32 
9RT H15 H15 H 0 1 N N N -17.789 9.967  -0.190 1.386  -0.288 -2.037 H15 9RT 33 
9RT H16 H16 H 0 1 N N N -16.899 11.925 1.001  3.311  1.246  -2.096 H16 9RT 34 
# 
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 
9RT C11 C10 DOUB Y N 1  
9RT C11 N3  SING Y N 2  
9RT C10 C9  SING Y N 3  
9RT O2  S1  DOUB N N 4  
9RT N3  C7  DOUB Y N 5  
9RT C9  C8  DOUB Y N 6  
9RT C7  C8  SING Y N 7  
9RT C7  C6  SING N N 8  
9RT N2  S1  SING N N 9  
9RT N2  C6  SING N N 10 
9RT S1  O1  DOUB N N 11 
9RT S1  C5  SING N N 12 
9RT C12 C5  DOUB Y N 13 
9RT C12 C13 SING Y N 14 
9RT C5  C4  SING Y N 15 
9RT C13 C2  DOUB Y N 16 
9RT C4  C3  DOUB Y N 17 
9RT C2  C3  SING Y N 18 
9RT C2  C1  SING N N 19 
9RT N1  C1  SING N N 20 
9RT N1  H1  SING N N 21 
9RT N1  H2  SING N N 22 
9RT C1  H4  SING N N 23 
9RT C1  H5  SING N N 24 
9RT C3  H6  SING N N 25 
9RT C4  H7  SING N N 26 
9RT N2  H8  SING N N 27 
9RT C6  H9  SING N N 28 
9RT C6  H10 SING N N 29 
9RT C8  H11 SING N N 30 
9RT C9  H12 SING N N 31 
9RT C10 H13 SING N N 32 
9RT C11 H14 SING N N 33 
9RT C12 H15 SING N N 34 
9RT C13 H16 SING N N 35 
# 
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 
9RT InChI            InChI                1.03  "InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2" 
9RT InChIKey         InChI                1.03  XVNHUDOTGRKSHU-UHFFFAOYSA-N                                                                      
9RT SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2"                                                              
9RT SMILES           CACTVS               3.385 "NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2"                                                              
9RT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN"                                                              
9RT SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN"                                                              
# 
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 
9RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9RT "Create component" 2017-07-05 EBI  
9RT "Initial release"  2018-08-01 RCSB 
# 
