data_ASE # _chem_comp.id ASE _chem_comp.name "N-ACETYL SEROTONIN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 218.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ASE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NAS _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 ASE C1 C1 C 0 1 Y N N -14.827 62.966 22.869 -1.600 -0.031 -2.893 C1 ASE 1 ASE C2 C2 C 0 1 Y N N -15.416 62.401 23.956 -1.084 -0.401 -1.667 C2 ASE 2 ASE C3 C3 C 0 1 Y N N -16.181 63.243 24.819 0.283 -0.263 -1.424 C3 ASE 3 ASE C4 C4 C 0 1 Y N N -14.959 64.315 22.591 -0.763 0.480 -3.880 C4 ASE 4 ASE C5 C5 C 0 1 Y N N -15.689 65.152 23.384 0.586 0.627 -3.649 C5 ASE 5 ASE C6 C6 C 0 1 Y N N -16.298 64.634 24.508 1.125 0.261 -2.421 C6 ASE 6 ASE C7 C7 C 0 1 Y N N -16.911 63.043 26.022 1.144 -0.539 -0.271 C7 ASE 7 ASE C8 C8 C 0 1 Y N N -17.460 64.240 26.433 2.393 -0.194 -0.621 C8 ASE 8 ASE N9 N9 N 0 1 Y N N -17.103 65.240 25.528 2.402 0.286 -1.902 N9 ASE 9 ASE O10 O10 O 0 1 N N N -14.037 62.331 21.904 -2.931 -0.169 -3.137 O10 ASE 10 ASE C11 C11 C 0 1 N N N -17.051 61.646 26.741 0.710 -1.110 1.054 C11 ASE 11 ASE C12 C12 C 0 1 N N N -15.785 61.360 27.522 0.334 0.030 2.001 C12 ASE 12 ASE N13 N13 N 0 1 N N N -15.815 60.027 28.136 -0.087 -0.523 3.290 N13 ASE 13 ASE C14 C14 C 0 1 N N N -16.014 60.224 29.506 -0.467 0.300 4.287 C14 ASE 14 ASE C15 C15 C 0 1 N N N -15.565 59.154 30.495 -0.900 -0.269 5.612 C15 ASE 15 ASE O16 O16 O 0 1 N N N -16.610 61.224 29.875 -0.460 1.501 4.116 O16 ASE 16 ASE H2 H2 H 0 1 N N N -15.280 61.319 24.128 -1.734 -0.799 -0.901 H2 ASE 17 ASE H4 H4 H 0 1 N N N -14.462 64.739 21.702 -1.177 0.767 -4.836 H4 ASE 18 ASE H5 H5 H 0 1 N N N -15.784 66.219 23.123 1.226 1.026 -4.422 H5 ASE 19 ASE H8 H8 H 0 1 N N N -18.080 64.375 27.334 3.262 -0.281 0.014 H8 ASE 20 ASE HN9 HN9 H 0 1 N N N -17.376 66.220 25.598 3.190 0.598 -2.374 HN9 ASE 21 ASE HO0 HO0 H 0 1 N N N -13.625 62.725 21.144 -3.057 -1.053 -3.507 HO0 ASE 22 ASE H111 1H11 H 0 0 N N N -17.964 61.587 27.378 1.528 -1.686 1.487 H111 ASE 23 ASE H112 2H11 H 0 0 N N N -17.303 60.826 26.028 -0.152 -1.759 0.906 H112 ASE 24 ASE H121 1H12 H 0 0 N N N -14.877 61.495 26.888 -0.483 0.606 1.569 H121 ASE 25 ASE H122 2H12 H 0 0 N N N -15.587 62.152 28.280 1.197 0.679 2.150 H122 ASE 26 ASE HN3 HN3 H 0 1 N N N -15.714 59.117 27.686 -0.092 -1.484 3.427 HN3 ASE 27 ASE H151 1H15 H 0 0 N N N -15.723 59.311 31.587 -1.169 0.542 6.287 H151 ASE 28 ASE H152 2H15 H 0 0 N N N -16.031 58.184 30.204 -1.763 -0.919 5.464 H152 ASE 29 ASE H153 3H15 H 0 0 N N N -14.484 58.940 30.320 -0.083 -0.846 6.045 H153 ASE 30 # 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 ASE C1 C2 DOUB Y N 1 ASE C1 C4 SING Y N 2 ASE C1 O10 SING N N 3 ASE C2 C3 SING Y N 4 ASE C2 H2 SING N N 5 ASE C3 C6 DOUB Y N 6 ASE C3 C7 SING Y N 7 ASE C4 C5 DOUB Y N 8 ASE C4 H4 SING N N 9 ASE C5 C6 SING Y N 10 ASE C5 H5 SING N N 11 ASE C6 N9 SING Y N 12 ASE C7 C8 DOUB Y N 13 ASE C7 C11 SING N N 14 ASE C8 N9 SING Y N 15 ASE C8 H8 SING N N 16 ASE N9 HN9 SING N N 17 ASE O10 HO0 SING N N 18 ASE C11 C12 SING N N 19 ASE C11 H111 SING N N 20 ASE C11 H112 SING N N 21 ASE C12 N13 SING N N 22 ASE C12 H121 SING N N 23 ASE C12 H122 SING N N 24 ASE N13 C14 SING N N 25 ASE N13 HN3 SING N N 26 ASE C14 C15 SING N N 27 ASE C14 O16 DOUB N N 28 ASE C15 H151 SING N N 29 ASE C15 H152 SING N N 30 ASE C15 H153 SING N N 31 # 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 ASE SMILES ACDLabs 10.04 "O=C(NCCc2c1cc(O)ccc1nc2)C" ASE SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCCc1c[nH]c2ccc(O)cc12" ASE SMILES CACTVS 3.341 "CC(=O)NCCc1c[nH]c2ccc(O)cc12" ASE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCc1c[nH]c2c1cc(cc2)O" ASE SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCc1c[nH]c2c1cc(cc2)O" ASE InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)" ASE InChIKey InChI 1.03 MVAWJSIDNICKHF-UHFFFAOYSA-N # 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 ASE "SYSTEMATIC NAME" ACDLabs 10.04 "N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide" ASE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(5-hydroxy-1H-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 ASE "Create component" 1999-07-08 EBI ASE "Modify descriptor" 2011-06-04 RCSB #