data_KWQ # _chem_comp.id KWQ _chem_comp.name "(1~{S})-1-(2-methylpropyl)-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 "C15 H20 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 228.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWQ _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 6S5Q _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 KWQ CAA C1 C 0 1 N N N -6.973 -4.655 11.089 4.596 1.524 -1.092 CAA KWQ 1 KWQ CAP C2 C 0 1 N N N -7.994 -3.518 11.160 3.808 0.539 -0.227 CAP KWQ 2 KWQ CAB C3 C 0 1 N N N -9.028 -3.810 12.245 4.148 0.768 1.247 CAB KWQ 3 KWQ CAI C4 C 0 1 N N N -8.682 -3.360 9.794 2.309 0.755 -0.444 CAI KWQ 4 KWQ CAQ C5 C 0 1 N N S -8.855 -1.908 9.303 1.523 -0.310 0.324 CAQ KWQ 5 KWQ CAM C6 C 0 1 Y N N -7.767 -1.076 9.607 0.044 -0.027 0.213 CAM KWQ 6 KWQ NAK N1 N 0 1 Y N N -7.339 -0.624 10.778 -0.578 1.185 0.334 NAK KWQ 7 KWQ CAN C7 C 0 1 Y N N -6.261 0.127 10.578 -1.926 1.032 0.169 CAN KWQ 8 KWQ CAE C8 C 0 1 Y N N -5.475 0.796 11.451 -2.979 1.943 0.197 CAE KWQ 9 KWQ CAC C9 C 0 1 Y N N -4.383 1.545 10.994 -4.251 1.438 -0.013 CAC KWQ 10 KWQ CAD C10 C 0 1 Y N N -4.140 1.566 9.618 -4.483 0.093 -0.244 CAD KWQ 11 KWQ CAF C11 C 0 1 Y N N -4.994 0.847 8.768 -3.465 -0.828 -0.277 CAF KWQ 12 KWQ CAO C12 C 0 1 Y N N -6.019 0.154 9.273 -2.169 -0.347 -0.067 CAO KWQ 13 KWQ CAL C13 C 0 1 Y N N -6.930 -0.579 8.684 -0.875 -0.990 -0.028 CAL KWQ 14 KWQ CAH C14 C 0 1 N N N -7.095 -0.772 7.376 -0.525 -2.446 -0.208 CAH KWQ 15 KWQ CAG C15 C 0 1 N N N -7.712 -2.096 7.205 0.903 -2.659 0.313 CAG KWQ 16 KWQ NAJ N2 N 0 1 N N N -9.038 -2.010 7.869 1.790 -1.636 -0.258 NAJ KWQ 17 KWQ H1 H1 H 0 1 N N N -6.481 -4.768 12.066 5.664 1.370 -0.937 H1 KWQ 18 KWQ H2 H2 H 0 1 N N N -7.486 -5.592 10.826 4.353 1.361 -2.142 H2 KWQ 19 KWQ H3 H3 H 0 1 N N N -6.218 -4.423 10.323 4.332 2.544 -0.812 H3 KWQ 20 KWQ H4 H4 H 0 1 N N N -7.471 -2.582 11.406 4.071 -0.482 -0.506 H4 KWQ 21 KWQ H5 H5 H 0 1 N N N -8.521 -3.920 13.215 3.885 1.788 1.526 H5 KWQ 22 KWQ H6 H6 H 0 1 N N N -9.747 -2.979 12.299 3.587 0.065 1.863 H6 KWQ 23 KWQ H7 H7 H 0 1 N N N -9.561 -4.741 12.002 5.216 0.613 1.401 H7 KWQ 24 KWQ H8 H8 H 0 1 N N N -9.681 -3.816 9.862 2.029 1.745 -0.082 H8 KWQ 25 KWQ H9 H9 H 0 1 N N N -8.082 -3.901 9.048 2.081 0.679 -1.507 H9 KWQ 26 KWQ H10 H10 H 0 1 N N N -9.772 -1.504 9.756 1.821 -0.300 1.372 H10 KWQ 27 KWQ H11 H11 H 0 1 N N N -7.758 -0.817 11.665 -0.130 2.027 0.510 H11 KWQ 28 KWQ H12 H12 H 0 1 N N N -5.691 0.753 12.508 -2.811 2.995 0.376 H12 KWQ 29 KWQ H13 H13 H 0 1 N N N -3.751 2.087 11.681 -5.091 2.117 0.002 H13 KWQ 30 KWQ H14 H14 H 0 1 N N N -3.309 2.126 9.216 -5.497 -0.243 -0.402 H14 KWQ 31 KWQ H15 H15 H 0 1 N N N -4.822 0.854 7.702 -3.656 -1.876 -0.457 H15 KWQ 32 KWQ H16 H16 H 0 1 N N N -6.121 -0.741 6.865 -1.221 -3.065 0.359 H16 KWQ 33 KWQ H17 H17 H 0 1 N N N -7.752 0.006 6.960 -0.575 -2.709 -1.265 H17 KWQ 34 KWQ H18 H18 H 0 1 N N N -7.832 -2.328 6.136 0.908 -2.580 1.400 H18 KWQ 35 KWQ H19 H19 H 0 1 N N N -7.094 -2.872 7.681 1.253 -3.649 0.019 H19 KWQ 36 KWQ H20 H20 H 0 1 N N N -9.525 -1.202 7.537 2.759 -1.892 -0.143 H20 KWQ 37 # # 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 KWQ CAG CAH SING N N 1 KWQ CAG NAJ SING N N 2 KWQ CAH CAL SING N N 3 KWQ NAJ CAQ SING N N 4 KWQ CAL CAO SING Y N 5 KWQ CAL CAM DOUB Y N 6 KWQ CAF CAO DOUB Y N 7 KWQ CAF CAD SING Y N 8 KWQ CAO CAN SING Y N 9 KWQ CAQ CAM SING N N 10 KWQ CAQ CAI SING N N 11 KWQ CAM NAK SING Y N 12 KWQ CAD CAC DOUB Y N 13 KWQ CAI CAP SING N N 14 KWQ CAN NAK SING Y N 15 KWQ CAN CAE DOUB Y N 16 KWQ CAC CAE SING Y N 17 KWQ CAA CAP SING N N 18 KWQ CAP CAB SING N N 19 KWQ CAA H1 SING N N 20 KWQ CAA H2 SING N N 21 KWQ CAA H3 SING N N 22 KWQ CAP H4 SING N N 23 KWQ CAB H5 SING N N 24 KWQ CAB H6 SING N N 25 KWQ CAB H7 SING N N 26 KWQ CAI H8 SING N N 27 KWQ CAI H9 SING N N 28 KWQ CAQ H10 SING N N 29 KWQ NAK H11 SING N N 30 KWQ CAE H12 SING N N 31 KWQ CAC H13 SING N N 32 KWQ CAD H14 SING N N 33 KWQ CAF H15 SING N N 34 KWQ CAH H16 SING N N 35 KWQ CAH H17 SING N N 36 KWQ CAG H18 SING N N 37 KWQ CAG H19 SING N N 38 KWQ NAJ H20 SING N N 39 # # 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 KWQ InChI InChI 1.03 "InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1" KWQ InChIKey InChI 1.03 XGCZMXRLVHTZLR-AWEZNQCLSA-N KWQ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1NCCc2c1[nH]c3ccccc23" KWQ SMILES CACTVS 3.385 "CC(C)C[CH]1NCCc2c1[nH]c3ccccc23" KWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1c2c(c3ccccc3[nH]2)CCN1" KWQ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC1c2c(c3ccccc3[nH]2)CCN1" # _pdbx_chem_comp_identifier.comp_id KWQ _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-(2-methylpropyl)-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 KWQ "Create component" 2019-07-02 EBI KWQ "Initial release" 2020-04-08 RCSB ##