data_XNL # _chem_comp.id XNL _chem_comp.name "(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-19 _chem_comp.pdbx_modified_date 2016-02-05 _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 294.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XNL _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 5ETW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XNL CAA C1 C 0 1 N N N 25.834 4.074 -24.338 -3.774 -0.714 1.172 CAA XNL 1 XNL CAB C2 C 0 1 N N N 25.911 3.644 -25.770 -5.247 -0.779 0.764 CAB XNL 2 XNL CAC C3 C 0 1 N N N 25.808 4.860 -26.639 -5.649 0.536 0.094 CAC XNL 3 XNL CAD C4 C 0 1 N N N 26.914 5.825 -26.317 -4.785 0.761 -1.148 CAD XNL 4 XNL CAE C5 C 0 1 N N N 26.869 6.184 -24.864 -3.312 0.826 -0.740 CAE XNL 5 XNL CAF C6 C 0 1 N N N 27.037 4.932 -24.043 -2.910 -0.489 -0.070 CAF XNL 6 XNL CAG C7 C 0 1 N N R 27.260 5.242 -22.533 -1.437 -0.423 0.338 CAG XNL 7 XNL OAV O1 O 0 1 N N N 26.793 6.536 -22.196 -1.060 -1.651 0.964 OAV XNL 8 XNL CAH C8 C 0 1 N N N 26.587 4.230 -21.601 -0.572 -0.198 -0.905 CAH XNL 9 XNL NAI N1 N 0 1 Y N N 27.178 4.153 -20.263 0.824 -0.016 -0.502 NAI XNL 10 XNL CAM C9 C 0 1 Y N N 28.306 3.578 -19.921 1.748 -1.037 -0.368 CAM XNL 11 XNL CAU C10 C 0 1 Y N N 29.215 2.961 -20.637 1.655 -2.413 -0.554 CAU XNL 12 XNL CAT C11 C 0 1 Y N N 30.336 2.449 -20.029 2.758 -3.213 -0.347 CAT XNL 13 XNL CAS C12 C 0 1 Y N N 30.482 2.600 -18.677 3.967 -2.660 0.047 CAS XNL 14 XNL CAR C13 C 0 1 Y N N 29.505 3.266 -17.990 4.079 -1.300 0.237 CAR XNL 15 XNL CAL C14 C 0 1 Y N N 28.454 3.723 -18.627 2.972 -0.478 0.031 CAL XNL 16 XNL CAK C15 C 0 1 Y N N 27.413 4.374 -18.168 2.752 0.972 0.139 CAK XNL 17 XNL CAJ C16 C 0 1 Y N N 26.627 4.633 -19.177 1.409 1.201 -0.206 CAJ XNL 18 XNL CAN C17 C 0 1 Y N N 25.510 5.282 -18.980 0.934 2.507 -0.190 CAN XNL 19 XNL NAO N2 N 0 1 Y N N 25.172 5.712 -17.725 1.729 3.504 0.139 NAO XNL 20 XNL CAP C18 C 0 1 Y N N 25.960 5.427 -16.674 2.996 3.323 0.465 CAP XNL 21 XNL CAQ C19 C 0 1 Y N N 27.114 4.754 -16.944 3.552 2.061 0.483 CAQ XNL 22 XNL H1 H1 H 0 1 N N N 24.913 4.652 -24.171 -3.627 0.110 1.871 H1 XNL 23 XNL H2 H2 H 0 1 N N N 25.836 3.191 -23.683 -3.487 -1.651 1.650 H2 XNL 24 XNL H3 H3 H 0 1 N N N 25.083 2.956 -25.996 -5.394 -1.603 0.065 H3 XNL 25 XNL H4 H4 H 0 1 N N N 26.870 3.137 -25.954 -5.862 -0.940 1.649 H4 XNL 26 XNL H5 H5 H 0 1 N N N 24.838 5.349 -26.466 -6.699 0.489 -0.197 H5 XNL 27 XNL H6 H6 H 0 1 N N N 25.884 4.560 -27.694 -5.503 1.360 0.793 H6 XNL 28 XNL H7 H7 H 0 1 N N N 27.883 5.359 -26.548 -4.932 -0.063 -1.847 H7 XNL 29 XNL H8 H8 H 0 1 N N N 26.791 6.736 -26.922 -5.072 1.698 -1.626 H8 XNL 30 XNL H9 H9 H 0 1 N N N 27.682 6.888 -24.633 -2.697 0.987 -1.625 H9 XNL 31 XNL H10 H10 H 0 1 N N N 25.901 6.651 -24.630 -3.165 1.650 -0.042 H10 XNL 32 XNL H11 H11 H 0 1 N N N 27.930 4.403 -24.407 -3.057 -1.312 -0.769 H11 XNL 33 XNL H12 H12 H 0 1 N N N 28.343 5.193 -22.347 -1.290 0.401 1.037 H12 XNL 34 XNL H13 H13 H 0 1 N N N 26.942 6.696 -21.272 -1.165 -2.429 0.399 H13 XNL 35 XNL H14 H14 H 0 1 N N N 25.529 4.512 -21.494 -0.651 -1.063 -1.563 H14 XNL 36 XNL H15 H15 H 0 1 N N N 26.657 3.235 -22.066 -0.918 0.692 -1.431 H15 XNL 37 XNL H16 H16 H 0 1 N N N 29.083 2.855 -21.704 0.719 -2.854 -0.861 H16 XNL 38 XNL H17 H17 H 0 1 N N N 31.089 1.936 -20.609 2.680 -4.281 -0.493 H17 XNL 39 XNL H18 H18 H 0 1 N N N 31.347 2.203 -18.166 4.824 -3.298 0.207 H18 XNL 40 XNL H19 H19 H 0 1 N N N 29.599 3.415 -16.925 5.021 -0.872 0.545 H19 XNL 41 XNL H20 H20 H 0 1 N N N 24.850 5.480 -19.812 -0.096 2.705 -0.450 H20 XNL 42 XNL H21 H21 H 0 1 N N N 25.693 5.716 -15.668 3.605 4.176 0.726 H21 XNL 43 XNL H22 H22 H 0 1 N N N 27.796 4.528 -16.138 4.589 1.920 0.750 H22 XNL 44 # 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 XNL CAC CAD SING N N 1 XNL CAC CAB SING N N 2 XNL CAD CAE SING N N 3 XNL CAB CAA SING N N 4 XNL CAE CAF SING N N 5 XNL CAA CAF SING N N 6 XNL CAF CAG SING N N 7 XNL CAG OAV SING N N 8 XNL CAG CAH SING N N 9 XNL CAH NAI SING N N 10 XNL CAU CAT DOUB Y N 11 XNL CAU CAM SING Y N 12 XNL NAI CAM SING Y N 13 XNL NAI CAJ SING Y N 14 XNL CAT CAS SING Y N 15 XNL CAM CAL DOUB Y N 16 XNL CAJ CAN DOUB Y N 17 XNL CAJ CAK SING Y N 18 XNL CAN NAO SING Y N 19 XNL CAS CAR DOUB Y N 20 XNL CAL CAK SING Y N 21 XNL CAL CAR SING Y N 22 XNL CAK CAQ DOUB Y N 23 XNL NAO CAP DOUB Y N 24 XNL CAQ CAP SING Y N 25 XNL CAA H1 SING N N 26 XNL CAA H2 SING N N 27 XNL CAB H3 SING N N 28 XNL CAB H4 SING N N 29 XNL CAC H5 SING N N 30 XNL CAC H6 SING N N 31 XNL CAD H7 SING N N 32 XNL CAD H8 SING N N 33 XNL CAE H9 SING N N 34 XNL CAE H10 SING N N 35 XNL CAF H11 SING N N 36 XNL CAG H12 SING N N 37 XNL OAV H13 SING N N 38 XNL CAH H14 SING N N 39 XNL CAH H15 SING N N 40 XNL CAU H16 SING N N 41 XNL CAT H17 SING N N 42 XNL CAS H18 SING N N 43 XNL CAR H19 SING N N 44 XNL CAN H20 SING N N 45 XNL CAP H21 SING N N 46 XNL CAQ H22 SING N N 47 # 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 XNL InChI InChI 1.03 "InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1" XNL InChIKey InChI 1.03 MMCCSFCZNUXGJD-IBGZPJMESA-N XNL SMILES_CANONICAL CACTVS 3.385 "O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4" XNL SMILES CACTVS 3.385 "O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4" XNL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c3ccncc3n2C[C@@H](C4CCCCC4)O" XNL SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)c3ccncc3n2CC(C4CCCCC4)O" # 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 XNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-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 XNL "Create component" 2015-11-19 PDBJ XNL "Initial release" 2016-02-10 RCSB #