data_1ES # _chem_comp.id 1ES _chem_comp.name "2-(1-methyl-1H-indol-3-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-08 _chem_comp.pdbx_modified_date 2014-01-24 _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 174.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ES _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 4IMB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1ES CAK CAK C 0 1 Y N N 23.692 44.918 0.390 -0.275 -0.472 0.215 CAK 1ES 1 1ES CAJ CAJ C 0 1 Y N N 22.367 45.558 0.262 0.832 0.470 0.399 CAJ 1ES 2 1ES CAA CAA C 0 1 N N N 22.170 42.961 -2.223 -1.894 2.782 -0.228 CAA 1ES 3 1ES NAM NAM N 0 1 Y N N 22.498 43.864 -1.223 -1.015 1.630 -0.011 NAM 1ES 4 1ES CAG CAG C 0 1 Y N N 21.674 44.857 -0.752 0.326 1.704 0.252 CAG 1ES 5 1ES CAL CAL C 0 1 Y N N 23.717 43.893 -0.542 -1.416 0.313 -0.034 CAL 1ES 6 1ES CAF CAF C 0 1 Y N N 24.897 43.071 -0.657 -2.639 -0.312 -0.250 CAF 1ES 7 1ES CAD CAD C 0 1 Y N N 25.959 43.316 0.166 -2.722 -1.686 -0.208 CAD 1ES 8 1ES CAC CAC C 0 1 Y N N 25.960 44.366 1.118 -1.596 -2.456 0.049 CAC 1ES 9 1ES CAE CAE C 0 1 Y N N 24.808 45.164 1.220 -0.380 -1.863 0.246 CAE 1ES 10 1ES CAI CAI C 0 1 N N N 21.871 46.727 1.080 2.267 0.119 0.697 CAI 1ES 11 1ES CAH CAH C 0 1 N N N 22.224 48.142 0.639 3.003 -0.175 -0.612 CAH 1ES 12 1ES NAB NAB N 0 1 N N N 22.536 49.042 1.728 4.402 -0.517 -0.322 NAB 1ES 13 1ES H1 H1 H 0 1 N N N 23.017 42.281 -2.396 -1.913 3.029 -1.290 H1 1ES 14 1ES H2 H2 H 0 1 N N N 21.289 42.379 -1.916 -2.903 2.537 0.106 H2 1ES 15 1ES H3 H3 H 0 1 N N N 21.944 43.507 -3.150 -1.522 3.636 0.337 H3 1ES 16 1ES H4 H4 H 0 1 N N N 20.672 45.066 -1.096 0.894 2.620 0.326 H4 1ES 17 1ES H5 H5 H 0 1 N N N 24.940 42.273 -1.384 -3.521 0.278 -0.450 H5 1ES 18 1ES H6 H6 H 0 1 N N N 26.832 42.685 0.088 -3.673 -2.170 -0.376 H6 1ES 19 1ES H7 H7 H 0 1 N N N 26.820 44.547 1.746 -1.678 -3.533 0.079 H7 1ES 20 1ES H8 H8 H 0 1 N N N 24.776 45.971 1.938 0.492 -2.469 0.442 H8 1ES 21 1ES H9 H9 H 0 1 N N N 20.773 46.661 1.103 2.748 0.956 1.204 H9 1ES 22 1ES H10 H10 H 0 1 N N N 22.267 46.599 2.098 2.300 -0.762 1.338 H10 1ES 23 1ES H11 H11 H 0 1 N N N 23.099 48.088 -0.025 2.522 -1.012 -1.119 H11 1ES 24 1ES H12 H12 H 0 1 N N N 21.368 48.554 0.085 2.970 0.706 -1.253 H12 1ES 25 1ES H13 H13 H 0 1 N N N 22.756 49.946 1.361 4.909 -0.716 -1.171 H13 1ES 26 1ES H14 H14 H 0 1 N N N 21.747 49.113 2.338 4.851 0.216 0.205 H14 1ES 27 # 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 1ES CAA NAM SING N N 1 1ES NAM CAG SING Y N 2 1ES NAM CAL SING Y N 3 1ES CAG CAJ DOUB Y N 4 1ES CAF CAL DOUB Y N 5 1ES CAF CAD SING Y N 6 1ES CAL CAK SING Y N 7 1ES CAD CAC DOUB Y N 8 1ES CAJ CAK SING Y N 9 1ES CAJ CAI SING N N 10 1ES CAK CAE DOUB Y N 11 1ES CAH CAI SING N N 12 1ES CAH NAB SING N N 13 1ES CAC CAE SING Y N 14 1ES CAA H1 SING N N 15 1ES CAA H2 SING N N 16 1ES CAA H3 SING N N 17 1ES CAG H4 SING N N 18 1ES CAF H5 SING N N 19 1ES CAD H6 SING N N 20 1ES CAC H7 SING N N 21 1ES CAE H8 SING N N 22 1ES CAI H9 SING N N 23 1ES CAI H10 SING N N 24 1ES CAH H11 SING N N 25 1ES CAH H12 SING N N 26 1ES NAB H13 SING N N 27 1ES NAB H14 SING N N 28 # 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 1ES SMILES ACDLabs 12.01 "c1cccc2c1c(cn2C)CCN" 1ES InChI InChI 1.03 "InChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3" 1ES InChIKey InChI 1.03 CAAGZPJPCKMFBD-UHFFFAOYSA-N 1ES SMILES_CANONICAL CACTVS 3.370 "Cn1cc(CCN)c2ccccc12" 1ES SMILES CACTVS 3.370 "Cn1cc(CCN)c2ccccc12" 1ES SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1cccc2)CCN" 1ES SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(c2c1cccc2)CCN" # 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 1ES "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1-methyl-1H-indol-3-yl)ethanamine" 1ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-methylindol-3-yl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1ES "Create component" 2013-01-08 RCSB 1ES "Initial release" 2014-01-29 RCSB #