data_KWH # _chem_comp.id KWH _chem_comp.name "(1~{S})-1-propyl-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 "C14 H18 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 214.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWH _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 6S5M _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 KWH CAA C1 C 0 1 N N N -7.684 -4.428 11.980 4.841 1.853 -0.601 CAA KWH 1 KWH CAF C2 C 0 1 N N N -7.731 -3.643 10.659 4.059 0.728 0.080 CAF KWH 2 KWH CAI C3 C 0 1 N N N -8.984 -2.767 10.706 2.565 0.907 -0.195 CAI KWH 3 KWH CAP C4 C 0 1 N N S -9.027 -1.677 9.625 1.783 -0.217 0.486 CAP KWH 4 KWH CAM C5 C 0 1 Y N N -7.797 -1.005 9.491 0.301 0.017 0.312 CAM KWH 5 KWH NAK N1 N 0 1 Y N N -7.003 -0.478 10.420 -0.372 1.201 0.451 NAK KWH 6 KWH CAN C6 C 0 1 Y N N -5.947 0.087 9.829 -1.702 1.007 0.212 CAN KWH 7 KWH CAD C7 C 0 1 Y N N -4.900 0.741 10.347 -2.789 1.879 0.225 CAD KWH 8 KWH CAB C8 C 0 1 Y N N -3.907 1.228 9.494 -4.029 1.340 -0.072 CAB KWH 9 KWH CAC C9 C 0 1 Y N N -4.037 1.017 8.112 -4.199 -0.002 -0.370 CAC KWH 10 KWH CAE C10 C 0 1 Y N N -5.157 0.345 7.627 -3.147 -0.884 -0.390 CAE KWH 11 KWH CAO C11 C 0 1 Y N N -6.075 -0.102 8.501 -1.882 -0.367 -0.094 CAO KWH 12 KWH CAL C12 C 0 1 Y N N -7.210 -0.770 8.308 -0.568 -0.966 -0.016 CAL KWH 13 KWH CAH C13 C 0 1 N N N -7.780 -1.158 7.175 -0.156 -2.399 -0.239 CAH KWH 14 KWH CAG C14 C 0 1 N N N -8.420 -2.470 7.453 1.252 -2.584 0.345 CAG KWH 15 KWH NAJ N2 N 0 1 N N N -9.547 -2.213 8.368 2.130 -1.507 -0.132 NAJ KWH 16 KWH H1 H1 H 0 1 N N N -6.795 -5.075 11.991 4.663 1.819 -1.676 H1 KWH 17 KWH H2 H2 H 0 1 N N N -7.635 -3.724 12.823 4.512 2.815 -0.208 H2 KWH 18 KWH H3 H3 H 0 1 N N N -8.589 -5.047 12.071 5.906 1.726 -0.405 H3 KWH 19 KWH H4 H4 H 0 1 N N N -7.787 -4.338 9.808 4.389 -0.233 -0.313 H4 KWH 20 KWH H5 H5 H 0 1 N N N -6.834 -3.014 10.561 4.237 0.762 1.155 H5 KWH 21 KWH H6 H6 H 0 1 N N N -9.028 -2.279 11.691 2.235 1.869 0.198 H6 KWH 22 KWH H7 H7 H 0 1 N N N -9.864 -3.415 10.579 2.387 0.874 -1.270 H7 KWH 23 KWH H8 H8 H 0 1 N N N -9.763 -0.939 9.977 2.027 -0.242 1.548 H8 KWH 24 KWH H9 H9 H 0 1 N N N -7.171 -0.501 11.406 0.036 2.050 0.684 H9 KWH 25 KWH H10 H10 H 0 1 N N N -4.824 0.891 11.414 -2.669 2.927 0.456 H10 KWH 26 KWH H11 H11 H 0 1 N N N -3.054 1.758 9.891 -4.893 1.988 -0.070 H11 KWH 27 KWH H12 H12 H 0 1 N N N -3.277 1.372 7.432 -5.191 -0.366 -0.593 H12 KWH 28 KWH H13 H13 H 0 1 N N N -5.285 0.186 6.567 -3.290 -1.929 -0.623 H13 KWH 29 KWH H14 H14 H 0 1 N N N -7.022 -1.265 6.385 -0.854 -3.067 0.265 H14 KWH 30 KWH H15 H15 H 0 1 N N N -8.537 -0.425 6.860 -0.143 -2.616 -1.307 H15 KWH 31 KWH H16 H16 H 0 1 N N N -8.787 -2.917 6.517 1.200 -2.553 1.434 H16 KWH 32 KWH H17 H17 H 0 1 N N N -7.697 -3.151 7.926 1.653 -3.547 0.028 H17 KWH 33 KWH H18 H18 H 0 1 N N N -10.171 -1.550 7.954 3.101 -1.737 0.022 H18 KWH 34 # # 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 KWH CAH CAG SING N N 1 KWH CAH CAL SING N N 2 KWH CAG NAJ SING N N 3 KWH CAE CAC DOUB Y N 4 KWH CAE CAO SING Y N 5 KWH CAC CAB SING Y N 6 KWH CAL CAO SING Y N 7 KWH CAL CAM DOUB Y N 8 KWH NAJ CAP SING N N 9 KWH CAO CAN DOUB Y N 10 KWH CAM CAP SING N N 11 KWH CAM NAK SING Y N 12 KWH CAB CAD DOUB Y N 13 KWH CAP CAI SING N N 14 KWH CAN CAD SING Y N 15 KWH CAN NAK SING Y N 16 KWH CAF CAI SING N N 17 KWH CAF CAA SING N N 18 KWH CAA H1 SING N N 19 KWH CAA H2 SING N N 20 KWH CAA H3 SING N N 21 KWH CAF H4 SING N N 22 KWH CAF H5 SING N N 23 KWH CAI H6 SING N N 24 KWH CAI H7 SING N N 25 KWH CAP H8 SING N N 26 KWH NAK H9 SING N N 27 KWH CAD H10 SING N N 28 KWH CAB H11 SING N N 29 KWH CAC H12 SING N N 30 KWH CAE H13 SING N N 31 KWH CAH H14 SING N N 32 KWH CAH H15 SING N N 33 KWH CAG H16 SING N N 34 KWH CAG H17 SING N N 35 KWH NAJ H18 SING N N 36 # # 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 KWH InChI InChI 1.03 "InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1" KWH InChIKey InChI 1.03 BBOAWHADGQBLBD-ZDUSSCGKSA-N KWH SMILES_CANONICAL CACTVS 3.385 CCC[C@@H]1NCCc2c1[nH]c3ccccc23 KWH SMILES CACTVS 3.385 CCC[CH]1NCCc2c1[nH]c3ccccc23 KWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@H]1c2c(c3ccccc3[nH]2)CCN1" KWH SMILES "OpenEye OEToolkits" 2.0.7 "CCCC1c2c(c3ccccc3[nH]2)CCN1" # _pdbx_chem_comp_identifier.comp_id KWH _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-propyl-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 KWH "Create component" 2019-07-02 EBI KWH "Initial release" 2020-04-08 RCSB ##