data_5QL # _chem_comp.id 5QL _chem_comp.name "~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-10 _chem_comp.pdbx_modified_date 2016-02-19 _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 409.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QL _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 5EMM _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 5QL CAV C1 C 0 1 N N N 22.907 -44.673 -10.676 -6.315 -1.834 -0.123 CAV 5QL 1 5QL CAW C2 C 0 1 N N N 23.135 -43.258 -10.281 -7.482 -1.174 0.612 CAW 5QL 2 5QL CAX C3 C 0 1 Y N N 23.040 -43.165 -8.897 -7.593 0.273 0.205 CAX 5QL 3 5QL CBD C4 C 0 1 Y N N 23.773 -42.165 -8.235 -8.774 0.947 0.473 CBD 5QL 4 5QL CBC C5 C 0 1 Y N N 23.716 -42.057 -6.840 -8.916 2.275 0.120 CBC 5QL 5 5QL CBB C6 C 0 1 Y N N 22.925 -42.946 -6.095 -7.874 2.935 -0.503 CBB 5QL 6 5QL CBA C7 C 0 1 Y N N 22.194 -43.944 -6.745 -6.697 2.265 -0.771 CBA 5QL 7 5QL CAY C8 C 0 1 Y N N 22.248 -44.055 -8.143 -6.554 0.931 -0.419 CAY 5QL 8 5QL CAZ C9 C 0 1 N N N 21.521 -45.087 -8.738 -5.254 0.240 -0.740 CAZ 5QL 9 5QL NAU N1 N 0 1 N N N 21.566 -45.074 -10.209 -5.120 -0.991 0.044 NAU 5QL 10 5QL CAT C10 C 0 1 N N N 21.219 -46.426 -10.686 -3.903 -1.724 -0.329 CAT 5QL 11 5QL CAB C11 C 0 1 N N S 19.758 -46.841 -10.259 -2.673 -0.915 0.088 CAB 5QL 12 5QL OAA O1 O 0 1 N N N 18.846 -45.773 -10.442 -2.631 -0.813 1.513 OAA 5QL 13 5QL CAC C12 C 0 1 N N N 19.302 -48.107 -11.005 -1.408 -1.616 -0.410 CAC 5QL 14 5QL NAD N2 N 0 1 N N N 20.390 -49.056 -10.710 -0.230 -0.842 -0.011 NAD 5QL 15 5QL CAE C13 C 0 1 N N N 21.191 -49.575 -11.649 1.003 -1.271 -0.343 CAE 5QL 16 5QL OAF O2 O 0 1 N N N 21.054 -49.365 -12.860 1.139 -2.301 -0.975 OAF 5QL 17 5QL CAG C14 C 0 1 Y N N 22.229 -50.376 -11.147 2.192 -0.490 0.061 CAG 5QL 18 5QL CAH C15 C 0 1 Y N N 23.447 -50.437 -11.827 3.469 -0.929 -0.287 CAH 5QL 19 5QL CAS C16 C 0 1 Y N N 22.082 -51.090 -9.942 2.039 0.693 0.786 CAS 5QL 20 5QL CAR C17 C 0 1 Y N N 23.119 -51.877 -9.432 3.150 1.421 1.161 CAR 5QL 21 5QL CAQ C18 C 0 1 Y N N 24.314 -51.941 -10.140 4.416 0.983 0.821 CAQ 5QL 22 5QL CAI C19 C 0 1 Y N N 24.498 -51.210 -11.321 4.579 -0.191 0.095 CAI 5QL 23 5QL NAJ N3 N 0 1 N N N 25.622 -51.268 -12.058 5.860 -0.627 -0.250 NAJ 5QL 24 5QL CAK C20 C 0 1 N N N 27.058 -51.217 -11.661 7.033 0.154 0.154 CAK 5QL 25 5QL CAL C21 C 0 1 N N N 27.892 -52.144 -12.563 7.299 1.252 -0.881 CAL 5QL 26 5QL CAM C22 C 0 1 N N N 29.358 -51.825 -12.307 8.570 2.011 -0.492 CAM 5QL 27 5QL OAN O3 O 0 1 N N N 29.679 -52.043 -10.917 9.663 1.094 -0.406 OAN 5QL 28 5QL CAO C23 C 0 1 N N N 28.889 -51.277 -9.994 9.491 0.072 0.579 CAO 5QL 29 5QL CAP C24 C 0 1 N N N 27.384 -51.563 -10.207 8.257 -0.764 0.233 CAP 5QL 30 5QL H1 H1 H 0 1 N N N 22.963 -44.767 -11.770 -6.128 -2.822 0.300 H1 5QL 31 5QL H2 H2 H 0 1 N N N 23.670 -45.316 -10.213 -6.554 -1.925 -1.182 H2 5QL 32 5QL H3 H3 H 0 1 N N N 24.136 -42.939 -10.606 -8.407 -1.692 0.360 H3 5QL 33 5QL H4 H4 H 0 1 N N N 22.375 -42.615 -10.749 -7.315 -1.236 1.687 H4 5QL 34 5QL H5 H5 H 0 1 N N N 24.382 -41.478 -8.804 -9.588 0.431 0.961 H5 5QL 35 5QL H6 H6 H 0 1 N N N 24.282 -41.288 -6.336 -9.838 2.795 0.330 H6 5QL 36 5QL H7 H7 H 0 1 N N N 22.881 -42.859 -5.019 -7.980 3.974 -0.779 H7 5QL 37 5QL H8 H8 H 0 1 N N N 21.588 -44.630 -6.172 -5.883 2.782 -1.257 H8 5QL 38 5QL H9 H9 H 0 1 N N N 20.471 -44.998 -8.422 -5.230 -0.005 -1.802 H9 5QL 39 5QL H10 H10 H 0 1 N N N 21.930 -46.046 -8.387 -4.424 0.906 -0.505 H10 5QL 40 5QL H12 H12 H 0 1 N N N 21.933 -47.147 -10.261 -3.891 -2.690 0.175 H12 5QL 41 5QL H13 H13 H 0 1 N N N 21.288 -46.445 -11.784 -3.888 -1.877 -1.408 H13 5QL 42 5QL H14 H14 H 0 1 N N N 19.799 -47.091 -9.189 -2.730 0.083 -0.345 H14 5QL 43 5QL H15 H15 H 0 1 N N N 19.155 -45.008 -9.971 -2.579 -1.666 1.967 H15 5QL 44 5QL H16 H16 H 0 1 N N N 19.216 -47.923 -12.086 -1.351 -2.614 0.023 H16 5QL 45 5QL H17 H17 H 0 1 N N N 18.339 -48.472 -10.618 -1.440 -1.693 -1.497 H17 5QL 46 5QL H18 H18 H 0 1 N N N 20.538 -49.327 -9.759 -0.338 -0.020 0.493 H18 5QL 47 5QL H19 H19 H 0 1 N N N 23.578 -49.886 -12.746 3.593 -1.841 -0.852 H19 5QL 48 5QL H20 H20 H 0 1 N N N 21.149 -51.028 -9.401 1.051 1.039 1.053 H20 5QL 49 5QL H21 H21 H 0 1 N N N 22.995 -52.423 -8.509 3.029 2.336 1.722 H21 5QL 50 5QL H22 H22 H 0 1 N N N 25.115 -52.566 -9.773 5.281 1.558 1.117 H22 5QL 51 5QL H23 H23 H 0 1 N N N 25.525 -50.509 -12.702 5.974 -1.446 -0.757 H23 5QL 52 5QL H24 H24 H 0 1 N N N 27.415 -50.191 -11.837 6.852 0.605 1.129 H24 5QL 53 5QL H25 H25 H 0 1 N N N 27.646 -51.962 -13.620 7.430 0.802 -1.865 H25 5QL 54 5QL H26 H26 H 0 1 N N N 27.687 -53.196 -12.314 6.455 1.942 -0.904 H26 5QL 55 5QL H27 H27 H 0 1 N N N 29.986 -52.477 -12.932 8.788 2.766 -1.248 H27 5QL 56 5QL H28 H28 H 0 1 N N N 29.551 -50.773 -12.564 8.424 2.494 0.474 H28 5QL 57 5QL H29 H29 H 0 1 N N N 29.168 -51.549 -8.965 10.372 -0.569 0.595 H29 5QL 58 5QL H30 H30 H 0 1 N N N 29.081 -50.206 -10.155 9.357 0.531 1.559 H30 5QL 59 5QL H31 H31 H 0 1 N N N 26.783 -50.941 -9.528 8.098 -1.516 1.006 H31 5QL 60 5QL H32 H32 H 0 1 N N N 27.172 -52.625 -10.016 8.407 -1.255 -0.728 H32 5QL 61 # 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 5QL OAF CAE DOUB N N 1 5QL CAL CAM SING N N 2 5QL CAL CAK SING N N 3 5QL CAM OAN SING N N 4 5QL NAJ CAK SING N N 5 5QL NAJ CAI SING N N 6 5QL CAH CAI DOUB Y N 7 5QL CAH CAG SING Y N 8 5QL CAK CAP SING N N 9 5QL CAE CAG SING N N 10 5QL CAE NAD SING N N 11 5QL CAI CAQ SING Y N 12 5QL CAG CAS DOUB Y N 13 5QL CAC NAD SING N N 14 5QL CAC CAB SING N N 15 5QL OAN CAO SING N N 16 5QL CAT CAB SING N N 17 5QL CAT NAU SING N N 18 5QL CAV CAW SING N N 19 5QL CAV NAU SING N N 20 5QL OAA CAB SING N N 21 5QL CAW CAX SING N N 22 5QL NAU CAZ SING N N 23 5QL CAP CAO SING N N 24 5QL CAQ CAR DOUB Y N 25 5QL CAS CAR SING Y N 26 5QL CAX CBD DOUB Y N 27 5QL CAX CAY SING Y N 28 5QL CAZ CAY SING N N 29 5QL CBD CBC SING Y N 30 5QL CAY CBA DOUB Y N 31 5QL CBC CBB DOUB Y N 32 5QL CBA CBB SING Y N 33 5QL CAV H1 SING N N 34 5QL CAV H2 SING N N 35 5QL CAW H3 SING N N 36 5QL CAW H4 SING N N 37 5QL CBD H5 SING N N 38 5QL CBC H6 SING N N 39 5QL CBB H7 SING N N 40 5QL CBA H8 SING N N 41 5QL CAZ H9 SING N N 42 5QL CAZ H10 SING N N 43 5QL CAT H12 SING N N 44 5QL CAT H13 SING N N 45 5QL CAB H14 SING N N 46 5QL OAA H15 SING N N 47 5QL CAC H16 SING N N 48 5QL CAC H17 SING N N 49 5QL NAD H18 SING N N 50 5QL CAH H19 SING N N 51 5QL CAS H20 SING N N 52 5QL CAR H21 SING N N 53 5QL CAQ H22 SING N N 54 5QL NAJ H23 SING N N 55 5QL CAK H24 SING N N 56 5QL CAL H25 SING N N 57 5QL CAL H26 SING N N 58 5QL CAM H27 SING N N 59 5QL CAM H28 SING N N 60 5QL CAO H29 SING N N 61 5QL CAO H30 SING N N 62 5QL CAP H31 SING N N 63 5QL CAP H32 SING N N 64 # 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 5QL InChI InChI 1.03 "InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1" 5QL InChIKey InChI 1.03 LAWDUEFJOJENIJ-QHCPKHFHSA-N 5QL SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3" 5QL SMILES CACTVS 3.385 "O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3" 5QL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)NC4CCOCC4)O" 5QL SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)NC4CCOCC4)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 5QL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QL "Create component" 2015-11-10 RCSB 5QL "Initial release" 2016-02-24 RCSB #