data_EZN
# 
_chem_comp.id                                    EZN 
_chem_comp.name                                  "[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-11 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        256.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EZN 
_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        6GIH 
_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 
EZN N1  N1  N  0 1 Y N N -131.653 -190.542 303.832 4.265  -0.872 0.599  N1  EZN 1  
EZN C2  C1  C  0 1 Y N N -134.161 -186.511 309.400 -2.936 -0.257 0.266  C2  EZN 2  
EZN C4  C2  C  0 1 Y N N -132.651 -187.573 307.850 -0.739 -0.912 -0.434 C4  EZN 3  
EZN C5  C3  C  0 1 Y N N -133.549 -187.357 306.804 -0.258 0.352  -0.093 C5  EZN 4  
EZN C6  C4  C  0 1 Y N N -134.766 -186.730 307.089 -1.131 1.308  0.424  C6  EZN 5  
EZN C8  C5  C  0 1 Y N N -133.429 -186.874 304.346 1.545  1.838  -0.954 C8  EZN 6  
EZN C9  C6  C  0 1 Y N N -133.110 -187.220 303.039 2.884  2.143  -1.133 C9  EZN 7  
EZN C10 C7  C  0 1 Y N N -132.526 -188.446 302.755 3.869  1.305  -0.654 C10 EZN 8  
EZN C11 C8  C  0 1 Y N N -132.264 -189.312 303.814 3.527  0.137  0.020  C11 EZN 9  
EZN C12 C9  C  0 1 Y N N -131.612 -191.005 305.124 3.428  -1.808 1.140  C12 EZN 10 
EZN C13 C10 C  0 1 Y N N -132.181 -190.102 305.960 2.149  -1.447 0.942  C13 EZN 11 
EZN CL  CL1 CL 0 0 N N N -131.850 -187.461 310.419 -2.677 -2.783 -0.677 CL  EZN 12 
EZN C3  C11 C  0 1 Y N N -132.969 -187.150 309.122 -2.075 -1.210 -0.253 C3  EZN 13 
EZN C1  C12 C  0 1 Y N N -135.080 -186.302 308.374 -2.464 0.999  0.601  C1  EZN 14 
EZN C   C13 C  0 1 N N N -136.389 -185.627 308.637 -3.408 2.032  1.160  C   EZN 15 
EZN N   N2  N  0 1 N N N -137.057 -186.071 309.835 -3.989 2.812  0.058  N   EZN 16 
EZN C7  C14 C  0 1 Y N N -133.187 -187.749 305.412 1.174  0.679  -0.285 C7  EZN 17 
EZN C14 C15 C  0 1 Y N N -132.599 -188.998 305.144 2.171  -0.182 0.208  C14 EZN 18 
EZN H1  H1  H  0 1 N N N -131.295 -191.023 303.032 5.234  -0.914 0.616  H1  EZN 19 
EZN H2  H2  H  0 1 N N N -134.379 -186.176 310.403 -3.980 -0.495 0.405  H2  EZN 20 
EZN H3  H3  H  0 1 N N N -131.710 -188.070 307.663 -0.069 -1.655 -0.839 H3  EZN 21 
EZN H4  H4  H  0 1 N N N -135.479 -186.575 306.292 -0.764 2.289  0.689  H4  EZN 22 
EZN H5  H5  H  0 1 N N N -133.873 -185.910 304.544 0.786  2.505  -1.337 H5  EZN 23 
EZN H6  H6  H  0 1 N N N -133.319 -186.528 302.236 3.161  3.047  -1.655 H6  EZN 24 
EZN H7  H7  H  0 1 N N N -132.281 -188.722 301.740 4.909  1.557  -0.802 H7  EZN 25 
EZN H8  H8  H  0 1 N N N -131.188 -191.950 305.430 3.747  -2.705 1.651  H8  EZN 26 
EZN H9  H9  H  0 1 N N N -132.297 -190.195 307.030 1.271  -1.990 1.259  H9  EZN 27 
EZN H10 H10 H  0 1 N N N -136.207 -184.546 308.725 -4.206 1.534  1.712  H10 EZN 28 
EZN H11 H11 H  0 1 N N N -137.053 -185.819 307.781 -2.864 2.698  1.829  H11 EZN 29 
EZN H12 H12 H  0 1 N N N -137.919 -185.575 309.940 -4.444 2.209  -0.610 H12 EZN 30 
EZN H13 H13 H  0 1 N N N -137.242 -187.052 309.769 -4.626 3.512  0.408  H13 EZN 31 
# 
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 
EZN C10 C9  DOUB Y N 1  
EZN C10 C11 SING Y N 2  
EZN C9  C8  SING Y N 3  
EZN C11 N1  SING Y N 4  
EZN C11 C14 DOUB Y N 5  
EZN N1  C12 SING Y N 6  
EZN C8  C7  DOUB Y N 7  
EZN C12 C13 DOUB Y N 8  
EZN C14 C7  SING Y N 9  
EZN C14 C13 SING Y N 10 
EZN C7  C5  SING N N 11 
EZN C5  C6  DOUB Y N 12 
EZN C5  C4  SING Y N 13 
EZN C6  C1  SING Y N 14 
EZN C4  C3  DOUB Y N 15 
EZN C1  C   SING N N 16 
EZN C1  C2  DOUB Y N 17 
EZN C   N   SING N N 18 
EZN C3  C2  SING Y N 19 
EZN C3  CL  SING N N 20 
EZN N1  H1  SING N N 21 
EZN C2  H2  SING N N 22 
EZN C4  H3  SING N N 23 
EZN C6  H4  SING N N 24 
EZN C8  H5  SING N N 25 
EZN C9  H6  SING N N 26 
EZN C10 H7  SING N N 27 
EZN C12 H8  SING N N 28 
EZN C13 H9  SING N N 29 
EZN C   H10 SING N N 30 
EZN C   H11 SING N N 31 
EZN N   H12 SING N N 32 
EZN N   H13 SING N N 33 
# 
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 
EZN InChI            InChI                1.03  "InChI=1S/C15H13ClN2/c16-12-7-10(9-17)6-11(8-12)13-2-1-3-15-14(13)4-5-18-15/h1-8,18H,9,17H2" 
EZN InChIKey         InChI                1.03  MTQLCOHSTAREMM-UHFFFAOYSA-N                                                                  
EZN SMILES_CANONICAL CACTVS               3.385 "NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23"                                                           
EZN SMILES           CACTVS               3.385 "NCc1cc(Cl)cc(c1)c2cccc3[nH]ccc23"                                                           
EZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2cc[nH]c2c1)c3cc(cc(c3)Cl)CN"                                                         
EZN SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c2cc[nH]c2c1)c3cc(cc(c3)Cl)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 
EZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EZN "Create component" 2018-05-11 EBI  
EZN "Initial release"  2018-05-23 RCSB 
# 
