data_4XK # _chem_comp.id 4XK _chem_comp.name "2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _chem_comp.pdbx_modified_date 2016-06-24 _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 290.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XK _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 5BZS _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 4XK CAM C1 C 0 1 N N N 10.288 -6.652 1.171 2.542 1.889 -0.700 CAM 4XK 1 4XK CAI C2 C 0 1 N N N 9.457 -5.774 0.185 3.870 1.711 0.035 CAI 4XK 2 4XK CAS C3 C 0 1 Y N N 10.260 -4.881 -0.559 4.265 0.257 0.040 CAS 4XK 3 4XK CAQ C4 C 0 1 Y N N 9.742 -4.223 -1.699 5.587 -0.072 0.334 CAQ 4XK 4 4XK NAA N1 N 0 1 N N N 8.452 -4.446 -2.053 6.511 0.938 0.610 NAA 4XK 5 4XK CAC C5 C 0 1 Y N N 10.518 -3.309 -2.422 5.987 -1.400 0.354 CAC 4XK 6 4XK CAB C6 C 0 1 Y N N 11.847 -3.079 -2.040 5.070 -2.396 0.081 CAB 4XK 7 4XK CAD C7 C 0 1 Y N N 12.384 -3.726 -0.908 3.762 -2.067 -0.212 CAD 4XK 8 4XK CAR C8 C 0 1 Y N N 11.600 -4.625 -0.182 3.356 -0.741 -0.235 CAR 4XK 9 4XK CAN C9 C 0 1 N N N 12.214 -5.239 0.960 1.920 -0.436 -0.570 CAN 4XK 10 4XK NAU N2 N 0 1 N N N 11.235 -5.810 1.915 1.573 0.926 -0.153 NAU 4XK 11 4XK CAL C10 C 0 1 N N N 11.847 -6.538 3.044 0.203 1.269 -0.561 CAL 4XK 12 4XK CAE C11 C 0 1 N N N 12.650 -5.634 3.985 -0.791 0.407 0.220 CAE 4XK 13 4XK CAF C12 C 0 1 N N N 12.996 -6.385 5.290 -2.217 0.763 -0.204 CAF 4XK 14 4XK OAP O1 O 0 1 N N N 12.880 -7.808 5.109 -3.146 -0.041 0.525 OAP 4XK 15 4XK CAT C13 C 0 1 N N N 11.839 -8.299 6.009 -4.515 0.214 0.202 CAT 4XK 16 4XK CAJ C14 C 0 1 N N N 12.338 -8.368 7.471 -5.391 -0.063 1.428 CAJ 4XK 17 4XK CAG C15 C 0 1 N N N 11.151 -8.765 8.352 -6.861 0.137 1.050 CAG 4XK 18 4XK OAO O2 O 0 1 N N N 10.643 -10.048 7.922 -7.193 -0.726 -0.039 OAO 4XK 19 4XK CAH C16 C 0 1 N N N 10.203 -10.142 6.532 -6.439 -0.481 -1.228 CAH 4XK 20 4XK CAK C17 C 0 1 N N N 11.328 -9.685 5.574 -4.952 -0.706 -0.942 CAK 4XK 21 4XK H1 H1 H 0 1 N N N 9.608 -7.149 1.879 2.174 2.904 -0.552 H1 4XK 22 4XK H2 H2 H 0 1 N N N 10.844 -7.412 0.602 2.682 1.703 -1.765 H2 4XK 23 4XK H3 H3 H 0 1 N N N 8.726 -5.191 0.764 4.643 2.295 -0.466 H3 4XK 24 4XK H4 H4 H 0 1 N N N 8.926 -6.437 -0.515 3.764 2.059 1.063 H4 4XK 25 4XK H5 H5 H 0 1 N N N 8.049 -5.122 -1.436 6.232 1.867 0.596 H5 4XK 26 4XK H6 H6 H 0 1 N N N 7.937 -3.591 -1.993 7.431 0.711 0.814 H6 4XK 27 4XK H7 H7 H 0 1 N N N 10.096 -2.785 -3.267 7.012 -1.654 0.582 H7 4XK 28 4XK H8 H8 H 0 1 N N N 12.462 -2.403 -2.615 5.377 -3.432 0.097 H8 4XK 29 4XK H9 H9 H 0 1 N N N 13.401 -3.526 -0.603 3.048 -2.849 -0.425 H9 4XK 30 4XK H10 H10 H 0 1 N N N 12.873 -6.047 0.610 1.773 -0.531 -1.646 H10 4XK 31 4XK H11 H11 H 0 1 N N N 12.812 -4.480 1.485 1.272 -1.146 -0.056 H11 4XK 32 4XK H13 H13 H 0 1 N N N 11.046 -7.021 3.623 0.015 2.322 -0.351 H13 4XK 33 4XK H14 H14 H 0 1 N N N 12.521 -7.307 2.639 0.085 1.084 -1.628 H14 4XK 34 4XK H15 H15 H 0 1 N N N 13.581 -5.327 3.486 -0.602 -0.646 0.010 H15 4XK 35 4XK H16 H16 H 0 1 N N N 12.053 -4.742 4.228 -0.673 0.591 1.287 H16 4XK 36 4XK H17 H17 H 0 1 N N N 14.028 -6.142 5.583 -2.406 1.816 0.006 H17 4XK 37 4XK H18 H18 H 0 1 N N N 12.305 -6.065 6.084 -2.336 0.579 -1.272 H18 4XK 38 4XK H19 H19 H 0 1 N N N 10.988 -7.603 5.979 -4.630 1.255 -0.101 H19 4XK 39 4XK H20 H20 H 0 1 N N N 13.137 -9.119 7.559 -5.236 -1.089 1.761 H20 4XK 40 4XK H21 H21 H 0 1 N N N 12.723 -7.385 7.782 -5.123 0.625 2.229 H21 4XK 41 4XK H22 H22 H 0 1 N N N 11.478 -8.832 9.400 -7.491 -0.100 1.907 H22 4XK 42 4XK H23 H23 H 0 1 N N N 10.358 -8.008 8.263 -7.023 1.174 0.756 H23 4XK 43 4XK H24 H24 H 0 1 N N N 9.322 -9.500 6.387 -6.766 -1.163 -2.013 H24 4XK 44 4XK H25 H25 H 0 1 N N N 9.937 -11.185 6.306 -6.595 0.548 -1.553 H25 4XK 45 4XK H26 H26 H 0 1 N N N 10.935 -9.626 4.548 -4.371 -0.477 -1.836 H26 4XK 46 4XK H27 H27 H 0 1 N N N 12.156 -10.409 5.608 -4.789 -1.745 -0.657 H27 4XK 47 # 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 4XK CAC CAB DOUB Y N 1 4XK CAC CAQ SING Y N 2 4XK NAA CAQ SING N N 3 4XK CAB CAD SING Y N 4 4XK CAQ CAS DOUB Y N 5 4XK CAD CAR DOUB Y N 6 4XK CAS CAR SING Y N 7 4XK CAS CAI SING N N 8 4XK CAR CAN SING N N 9 4XK CAI CAM SING N N 10 4XK CAN NAU SING N N 11 4XK CAM NAU SING N N 12 4XK NAU CAL SING N N 13 4XK CAL CAE SING N N 14 4XK CAE CAF SING N N 15 4XK OAP CAF SING N N 16 4XK OAP CAT SING N N 17 4XK CAK CAT SING N N 18 4XK CAK CAH SING N N 19 4XK CAT CAJ SING N N 20 4XK CAH OAO SING N N 21 4XK CAJ CAG SING N N 22 4XK OAO CAG SING N N 23 4XK CAM H1 SING N N 24 4XK CAM H2 SING N N 25 4XK CAI H3 SING N N 26 4XK CAI H4 SING N N 27 4XK NAA H5 SING N N 28 4XK NAA H6 SING N N 29 4XK CAC H7 SING N N 30 4XK CAB H8 SING N N 31 4XK CAD H9 SING N N 32 4XK CAN H10 SING N N 33 4XK CAN H11 SING N N 34 4XK CAL H13 SING N N 35 4XK CAL H14 SING N N 36 4XK CAE H15 SING N N 37 4XK CAE H16 SING N N 38 4XK CAF H17 SING N N 39 4XK CAF H18 SING N N 40 4XK CAT H19 SING N N 41 4XK CAJ H20 SING N N 42 4XK CAJ H21 SING N N 43 4XK CAG H22 SING N N 44 4XK CAG H23 SING N N 45 4XK CAH H24 SING N N 46 4XK CAH H25 SING N N 47 4XK CAK H26 SING N N 48 4XK CAK H27 SING N N 49 # 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 4XK SMILES ACDLabs 12.01 "C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3" 4XK InChI InChI 1.03 "InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2" 4XK InChIKey InChI 1.03 LJEGYFBKFOMGEW-UHFFFAOYSA-N 4XK SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2CN(CCCOC3CCOCC3)CCc12" 4XK SMILES CACTVS 3.385 "Nc1cccc2CN(CCCOC3CCOCC3)CCc12" 4XK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3" 4XK SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CCN(C2)CCCOC3CCOCC3" # 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 4XK "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine" 4XK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-(oxan-4-yloxy)propyl]-3,4-dihydro-1H-isoquinolin-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XK "Create component" 2015-06-17 RCSB 4XK "Initial release" 2016-06-29 RCSB #