data_7AN # _chem_comp.id 7AN _chem_comp.name "~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-acetyltryptamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 202.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AN _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 5GI9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 7AN C10 C1 C 0 1 Y N N -11.896 22.601 -15.718 3.938 1.508 -0.291 C10 7AN 1 7AN N N1 N 0 1 N N N -6.318 17.806 -16.424 -3.048 -0.087 0.511 N 7AN 2 7AN C C2 C 0 1 N N N -4.725 16.880 -14.739 -5.434 0.530 0.297 C 7AN 3 7AN O O1 O 0 1 N N N -5.227 19.210 -14.985 -3.854 0.547 -1.456 O 7AN 4 7AN C01 C3 C 0 1 Y N N -9.109 20.045 -17.539 0.620 -0.952 0.475 C01 7AN 5 7AN N01 N2 N 0 1 Y N N -9.617 21.920 -18.597 2.409 -1.897 -0.437 N01 7AN 6 7AN C02 C4 C 0 1 N N N -8.460 18.750 -17.231 -0.758 -0.753 1.052 C02 7AN 7 7AN C03 C5 C 0 1 Y N N -10.063 20.753 -16.746 1.648 0.076 0.299 C03 7AN 8 7AN C04 C6 C 0 1 Y N N -10.349 21.906 -17.441 2.753 -0.573 -0.281 C04 7AN 9 7AN C05 C7 C 0 1 N N N -6.995 18.898 -17.036 -1.708 -0.280 -0.049 C05 7AN 10 7AN C06 C8 C 0 1 Y N N -8.863 20.823 -18.667 1.137 -2.105 0.021 C06 7AN 11 7AN C07 C9 C 0 1 Y N N -10.699 20.501 -15.504 1.708 1.444 0.571 C07 7AN 12 7AN C08 C10 C 0 1 Y N N -11.276 22.848 -16.933 3.898 0.160 -0.573 C08 7AN 13 7AN C09 C11 C 0 1 Y N N -11.613 21.431 -15.009 2.845 2.144 0.281 C09 7AN 14 7AN C11 C12 C 0 1 N N N -5.414 18.051 -15.363 -4.056 0.331 -0.280 C11 7AN 15 7AN H1 H1 H 0 1 N N N -12.600 23.316 -15.318 4.830 2.075 -0.514 H1 7AN 16 7AN H2 H2 H 0 1 N N N -6.480 16.872 -16.742 -3.209 -0.259 1.452 H2 7AN 17 7AN H3 H3 H 0 1 N N N -4.064 17.230 -13.932 -5.533 1.554 0.655 H3 7AN 18 7AN H4 H4 H 0 1 N N N -5.476 16.191 -14.325 -6.181 0.340 -0.474 H4 7AN 19 7AN H5 H5 H 0 1 N N N -4.128 16.357 -15.501 -5.584 -0.161 1.127 H5 7AN 20 7AN H6 H6 H 0 1 N N N -9.644 22.644 -19.286 2.984 -2.581 -0.815 H6 7AN 21 7AN H7 H7 H 0 1 N N N -8.902 18.341 -16.311 -1.119 -1.696 1.463 H7 7AN 22 7AN H8 H8 H 0 1 N N N -8.640 18.055 -18.064 -0.716 -0.004 1.843 H8 7AN 23 7AN H9 H9 H 0 1 N N N -6.542 19.059 -18.025 -1.750 -1.029 -0.840 H9 7AN 24 7AN H10 H10 H 0 1 N N N -6.830 19.786 -16.408 -1.347 0.663 -0.461 H10 7AN 25 7AN H11 H11 H 0 1 N N N -8.177 20.579 -19.464 0.623 -3.055 0.015 H11 7AN 26 7AN H12 H12 H 0 1 N N N -10.479 19.601 -14.949 0.862 1.946 1.016 H12 7AN 27 7AN H13 H13 H 0 1 N N N -11.498 23.749 -17.486 4.754 -0.326 -1.019 H13 7AN 28 7AN H14 H14 H 0 1 N N N -12.107 21.245 -14.067 2.895 3.201 0.500 H14 7AN 29 # # 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 7AN C06 N01 SING Y N 1 7AN C06 C01 DOUB Y N 2 7AN N01 C04 SING Y N 3 7AN C01 C02 SING N N 4 7AN C01 C03 SING Y N 5 7AN C04 C08 DOUB Y N 6 7AN C04 C03 SING Y N 7 7AN C02 C05 SING N N 8 7AN C05 N SING N N 9 7AN C08 C10 SING Y N 10 7AN C03 C07 DOUB Y N 11 7AN N C11 SING N N 12 7AN C10 C09 DOUB Y N 13 7AN C07 C09 SING Y N 14 7AN C11 O DOUB N N 15 7AN C11 C SING N N 16 7AN C10 H1 SING N N 17 7AN N H2 SING N N 18 7AN C H3 SING N N 19 7AN C H4 SING N N 20 7AN C H5 SING N N 21 7AN N01 H6 SING N N 22 7AN C02 H7 SING N N 23 7AN C02 H8 SING N N 24 7AN C05 H9 SING N N 25 7AN C05 H10 SING N N 26 7AN C06 H11 SING N N 27 7AN C07 H12 SING N N 28 7AN C08 H13 SING N N 29 7AN C09 H14 SING N N 30 # # 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 7AN InChI InChI 1.03 "InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)" 7AN InChIKey InChI 1.03 NVUGEQAEQJTCIX-UHFFFAOYSA-N 7AN SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCc1c[nH]c2ccccc12" 7AN SMILES CACTVS 3.385 "CC(=O)NCCc1c[nH]c2ccccc12" 7AN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)NCCc1c[nH]c2c1cccc2" 7AN SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)NCCc1c[nH]c2c1cccc2" # _pdbx_chem_comp_identifier.comp_id 7AN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AN "Create component" 2016-06-24 PDBJ 7AN "Initial release" 2017-07-05 RCSB 7AN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7AN _pdbx_chem_comp_synonyms.name N-acetyltryptamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##