data_KW8 # _chem_comp.id KW8 _chem_comp.name "(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-02 _chem_comp.pdbx_modified_date 2020-04-03 _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 200.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KW8 _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 6S5J _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 KW8 CAA C1 C 0 1 N N N 28.029 -3.978 11.418 4.209 -1.535 0.233 CAA KW8 1 KW8 CAG C2 C 0 1 N N N 29.439 -3.436 11.082 2.696 -1.459 0.450 CAG KW8 2 KW8 CAO C3 C 0 1 N N S 29.173 -2.290 10.095 2.126 -0.282 -0.345 CAO KW8 3 KW8 CAL C4 C 0 1 Y N N 30.355 -1.667 9.805 0.621 -0.271 -0.225 CAL KW8 4 KW8 NAJ N1 N 0 1 Y N N 31.135 -0.968 10.626 -0.225 -1.343 -0.312 NAJ KW8 5 KW8 CAM C5 C 0 1 Y N N 32.178 -0.521 9.928 -1.516 -0.928 -0.150 CAM KW8 6 KW8 CAD C6 C 0 1 Y N N 33.228 0.235 10.312 -2.726 -1.619 -0.153 CAD KW8 7 KW8 CAB C7 C 0 1 Y N N 34.193 0.568 9.339 -3.875 -0.873 0.046 CAB KW8 8 KW8 CAC C8 C 0 1 Y N N 34.037 0.130 7.995 -3.841 0.498 0.241 CAC KW8 9 KW8 CAE C9 C 0 1 Y N N 32.902 -0.643 7.654 -2.664 1.205 0.249 CAE KW8 10 KW8 CAN C10 C 0 1 Y N N 32.010 -0.945 8.637 -1.487 0.477 0.050 CAN KW8 11 KW8 CAK C11 C 0 1 Y N N 30.886 -1.639 8.589 -0.093 0.858 -0.007 CAK KW8 12 KW8 CAH C12 C 0 1 N N N 30.297 -2.243 7.534 0.532 2.223 0.134 CAH KW8 13 KW8 CAF C13 C 0 1 N N N 28.825 -2.061 7.672 1.971 2.142 -0.395 CAF KW8 14 KW8 NAI N2 N 0 1 N N N 28.427 -2.753 8.903 2.651 0.981 0.197 NAI KW8 15 KW8 H1 H1 H 0 1 N N N 28.116 -4.813 12.128 4.417 -1.678 -0.827 H1 KW8 16 KW8 H2 H2 H 0 1 N N N 27.426 -3.176 11.868 4.672 -0.609 0.573 H2 KW8 17 KW8 H3 H3 H 0 1 N N N 27.542 -4.330 10.496 4.615 -2.374 0.799 H3 KW8 18 KW8 H4 H4 H 0 1 N N N 30.057 -4.217 10.616 2.233 -2.385 0.110 H4 KW8 19 KW8 H5 H5 H 0 1 N N N 29.940 -3.063 11.987 2.488 -1.316 1.510 H5 KW8 20 KW8 H6 H6 H 0 1 N N N 28.524 -1.574 10.621 2.409 -0.377 -1.393 H6 KW8 21 KW8 H7 H7 H 0 1 N N N 30.967 -0.806 11.598 0.051 -2.260 -0.466 H7 KW8 22 KW8 H8 H8 H 0 1 N N N 33.326 0.574 11.333 -2.765 -2.688 -0.304 H8 KW8 23 KW8 H9 H9 H 0 1 N N N 35.054 1.158 9.616 -4.830 -1.378 0.049 H9 KW8 24 KW8 H10 H10 H 0 1 N N N 34.773 0.383 7.247 -4.770 1.027 0.392 H10 KW8 25 KW8 H11 H11 H 0 1 N N N 32.747 -0.984 6.641 -2.649 2.274 0.402 H11 KW8 26 KW8 H12 H12 H 0 1 N N N 30.543 -3.315 7.531 -0.034 2.950 -0.447 H12 KW8 27 KW8 H13 H13 H 0 1 N N N 30.645 -1.784 6.597 0.541 2.516 1.184 H13 KW8 28 KW8 H14 H14 H 0 1 N N N 28.581 -0.991 7.743 1.954 2.036 -1.480 H14 KW8 29 KW8 H15 H15 H 0 1 N N N 28.306 -2.499 6.806 2.508 3.052 -0.127 H15 KW8 30 KW8 H16 H16 H 0 1 N N N 27.452 -2.595 9.056 3.650 1.046 0.073 H16 KW8 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 KW8 CAH CAF SING N N 1 KW8 CAH CAK SING N N 2 KW8 CAE CAC DOUB Y N 3 KW8 CAE CAN SING Y N 4 KW8 CAF NAI SING N N 5 KW8 CAC CAB SING Y N 6 KW8 CAK CAN SING Y N 7 KW8 CAK CAL DOUB Y N 8 KW8 CAN CAM DOUB Y N 9 KW8 NAI CAO SING N N 10 KW8 CAB CAD DOUB Y N 11 KW8 CAL CAO SING N N 12 KW8 CAL NAJ SING Y N 13 KW8 CAM CAD SING Y N 14 KW8 CAM NAJ SING Y N 15 KW8 CAO CAG SING N N 16 KW8 CAG CAA SING N N 17 KW8 CAA H1 SING N N 18 KW8 CAA H2 SING N N 19 KW8 CAA H3 SING N N 20 KW8 CAG H4 SING N N 21 KW8 CAG H5 SING N N 22 KW8 CAO H6 SING N N 23 KW8 NAJ H7 SING N N 24 KW8 CAD H8 SING N N 25 KW8 CAB H9 SING N N 26 KW8 CAC H10 SING N N 27 KW8 CAE H11 SING N N 28 KW8 CAH H12 SING N N 29 KW8 CAH H13 SING N N 30 KW8 CAF H14 SING N N 31 KW8 CAF H15 SING N N 32 KW8 NAI H16 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 KW8 InChI InChI 1.03 "InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1" KW8 InChIKey InChI 1.03 FJPPZKPWCBEAMQ-NSHDSACASA-N KW8 SMILES_CANONICAL CACTVS 3.385 CC[C@@H]1NCCc2c1[nH]c3ccccc23 KW8 SMILES CACTVS 3.385 CC[CH]1NCCc2c1[nH]c3ccccc23 KW8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]1c2c(c3ccccc3[nH]2)CCN1" KW8 SMILES "OpenEye OEToolkits" 2.0.7 "CCC1c2c(c3ccccc3[nH]2)CCN1" # _pdbx_chem_comp_identifier.comp_id KW8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KW8 "Create component" 2019-07-02 EBI KW8 "Initial release" 2020-04-08 RCSB ##