data_ZCW # _chem_comp.id ZCW _chem_comp.name "2-(1H-indol-3-yl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _chem_comp.pdbx_modified_date 2017-12-01 _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 161.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZCW _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 2VAQ _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 ZCW C1 C1 C 0 1 Y N N 100.814 -0.510 -0.282 0.494 -0.134 -0.202 C1 ZCW 1 ZCW C2 C2 C 0 1 Y N N 101.808 -1.446 -0.547 0.800 -1.493 -0.306 C2 ZCW 2 ZCW C3 C3 C 0 1 Y N N 101.829 -2.687 0.098 2.083 -1.917 -0.104 C3 ZCW 3 ZCW C4 C4 C 0 1 Y N N 100.843 -3.006 1.020 3.086 -1.007 0.205 C4 ZCW 4 ZCW C5 C5 C 0 1 Y N N 99.841 -2.076 1.288 2.806 0.337 0.313 C5 ZCW 5 ZCW C6 C6 C 0 1 Y N N 99.831 -0.837 0.641 1.507 0.791 0.111 C6 ZCW 6 ZCW N1 N1 N 0 1 Y N N 99.010 0.212 0.725 0.921 2.037 0.146 N1 ZCW 7 ZCW C7 C7 C 0 1 Y N N 99.422 1.169 -0.116 -0.414 1.931 -0.132 C7 ZCW 8 ZCW C8 C8 C 0 1 Y N N 100.524 0.781 -0.745 -0.735 0.647 -0.356 C8 ZCW 9 ZCW C9 C9 C 0 1 N N N 101.264 1.641 -1.765 -2.101 0.111 -0.701 C9 ZCW 10 ZCW C10 C10 C 0 1 N N N 102.394 2.459 -1.133 -2.801 -0.358 0.576 C10 ZCW 11 ZCW O1 O1 O 0 1 N Y N 102.792 1.887 0.179 -4.096 -0.867 0.250 O1 ZCW 12 ZCW H21 H21 H 0 1 N N N 102.579 -1.210 -1.265 0.025 -2.206 -0.546 H21 ZCW 13 ZCW H31 H31 H 0 1 N N N 102.613 -3.397 -0.122 2.319 -2.967 -0.184 H31 ZCW 14 ZCW H41 H41 H 0 1 N N N 100.852 -3.962 1.523 4.095 -1.358 0.363 H41 ZCW 15 ZCW H51 H51 H 0 1 N N N 99.066 -2.314 2.001 3.593 1.037 0.554 H51 ZCW 16 ZCW H11N H11N H 0 0 N N N 98.211 0.274 1.323 1.387 2.866 0.339 H11N ZCW 17 ZCW H71 H71 H 0 1 N N N 98.929 2.119 -0.261 -1.107 2.759 -0.169 H71 ZCW 18 ZCW H91 H91 H 0 1 N N N 101.693 0.984 -2.536 -2.691 0.897 -1.171 H91 ZCW 19 ZCW H92 H92 H 0 1 N N N 100.546 2.332 -2.231 -1.999 -0.728 -1.389 H92 ZCW 20 ZCW H101 H101 H 0 0 N N N 103.263 2.453 -1.807 -2.210 -1.145 1.046 H101 ZCW 21 ZCW H102 H102 H 0 0 N N N 102.051 3.494 -0.986 -2.903 0.481 1.264 H102 ZCW 22 ZCW H1O H1O H 0 1 N N N 103.493 2.408 0.553 -4.598 -1.183 1.013 H1O ZCW 23 # 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 ZCW C1 C2 SING Y N 1 ZCW C1 C6 DOUB Y N 2 ZCW C1 C8 SING Y N 3 ZCW C2 C3 DOUB Y N 4 ZCW C3 C4 SING Y N 5 ZCW C4 C5 DOUB Y N 6 ZCW C5 C6 SING Y N 7 ZCW C6 N1 SING Y N 8 ZCW N1 C7 SING Y N 9 ZCW C7 C8 DOUB Y N 10 ZCW C8 C9 SING N N 11 ZCW C9 C10 SING N N 12 ZCW C10 O1 SING N N 13 ZCW C2 H21 SING N N 14 ZCW C3 H31 SING N N 15 ZCW C4 H41 SING N N 16 ZCW C5 H51 SING N N 17 ZCW N1 H11N SING N N 18 ZCW C7 H71 SING N N 19 ZCW C9 H91 SING N N 20 ZCW C9 H92 SING N N 21 ZCW C10 H101 SING N N 22 ZCW C10 H102 SING N N 23 ZCW O1 H1O SING N N 24 # 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 ZCW SMILES ACDLabs 12.01 OCCc2c1ccccc1nc2 ZCW InChI InChI 1.03 "InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" ZCW InChIKey InChI 1.03 MBBOMCVGYCRMEA-UHFFFAOYSA-N ZCW SMILES_CANONICAL CACTVS 3.370 "OCCc1c[nH]c2ccccc12" ZCW SMILES CACTVS 3.370 "OCCc1c[nH]c2ccccc12" ZCW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCO" ZCW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CCO" # 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 ZCW "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-indol-3-yl)ethanol" ZCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1H-indol-3-yl)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZCW "Create component" 2012-12-17 RCSB ZCW "Initial release" 2017-12-06 RCSB #