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 #