data_4XG # _chem_comp.id 4XG _chem_comp.name "2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N3" _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 233.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XG _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 5BZP _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 4XG CAK C1 C 0 1 N N N 12.104 -6.244 0.971 0.020 1.101 -0.694 CAK 4XG 1 4XG CAH C2 C 0 1 N N N 12.646 -4.913 0.442 -1.108 1.917 -0.062 CAH 4XG 2 4XG CAN C3 C 0 1 Y N N 11.827 -4.396 -0.591 -2.356 1.078 0.039 CAN 4XG 3 4XG CAF C4 C 0 1 Y N N 12.378 -3.480 -1.489 -3.569 1.719 0.244 CAF 4XG 4 4XG CAD C5 C 0 1 Y N N 11.612 -2.941 -2.511 -4.738 0.991 0.347 CAD 4XG 5 4XG CAE C6 C 0 1 Y N N 10.275 -3.264 -2.658 -4.703 -0.386 0.246 CAE 4XG 6 4XG CAM C7 C 0 1 Y N N 9.726 -4.184 -1.754 -3.493 -1.031 0.039 CAM 4XG 7 4XG NAC N1 N 0 1 N N N 8.433 -4.520 -1.877 -3.455 -2.424 -0.063 NAC 4XG 8 4XG CAO C8 C 0 1 Y N N 10.473 -4.757 -0.702 -2.315 -0.295 -0.067 CAO 4XG 9 4XG CAL C9 C 0 1 N N N 9.861 -5.684 0.200 -1.025 -1.036 -0.302 CAL 4XG 10 4XG NAQ N2 N 0 1 N N N 10.687 -6.136 1.361 0.124 -0.183 0.019 NAQ 4XG 11 4XG CAJ C10 C 0 1 N N N 10.266 -7.470 1.882 1.388 -0.860 -0.298 CAJ 4XG 12 4XG CAG C11 C 0 1 N N N 10.216 -7.531 3.424 2.557 -0.042 0.253 CAG 4XG 13 4XG CAI C12 C 0 1 N N N 11.484 -8.138 4.066 3.874 -0.747 -0.077 CAI 4XG 14 4XG NAP N3 N 0 1 N N N 12.256 -7.228 4.968 4.997 0.038 0.452 NAP 4XG 15 4XG CAB C13 C 0 1 N N N 11.711 -5.878 5.222 6.254 -0.716 0.366 CAB 4XG 16 4XG CAA C14 C 0 1 N N N 12.587 -7.885 6.242 5.109 1.329 -0.240 CAA 4XG 17 4XG H1 H1 H 0 1 N N N 12.201 -7.007 0.184 -0.204 0.919 -1.745 H1 4XG 18 4XG H2 H2 H 0 1 N N N 12.694 -6.546 1.849 0.961 1.644 -0.609 H2 4XG 19 4XG H3 H3 H 0 1 N N N 13.661 -5.071 0.049 -0.807 2.239 0.935 H3 4XG 20 4XG H4 H4 H 0 1 N N N 12.681 -4.187 1.268 -1.311 2.792 -0.679 H4 4XG 21 4XG H5 H5 H 0 1 N N N 13.413 -3.188 -1.386 -3.599 2.795 0.324 H5 4XG 22 4XG H6 H6 H 0 1 N N N 12.069 -2.254 -3.208 -5.678 1.498 0.506 H6 4XG 23 4XG H7 H7 H 0 1 N N N 9.676 -2.823 -3.441 -5.615 -0.958 0.328 H7 4XG 24 4XG H8 H8 H 0 1 N N N 8.190 -5.180 -1.166 -4.274 -2.938 0.010 H8 4XG 25 4XG H9 H9 H 0 1 N N N 7.866 -3.702 -1.780 -2.610 -2.877 -0.208 H9 4XG 26 4XG H10 H10 H 0 1 N N N 8.954 -5.209 0.601 -1.000 -1.925 0.329 H10 4XG 27 4XG H11 H11 H 0 1 N N N 9.582 -6.577 -0.378 -0.968 -1.337 -1.349 H11 4XG 28 4XG H13 H13 H 0 1 N N N 9.264 -7.698 1.490 1.393 -1.851 0.155 H13 4XG 29 4XG H14 H14 H 0 1 N N N 10.980 -8.226 1.525 1.489 -0.954 -1.379 H14 4XG 30 4XG H15 H15 H 0 1 N N N 10.089 -6.508 3.808 2.553 0.950 -0.200 H15 4XG 31 4XG H16 H16 H 0 1 N N N 9.351 -8.143 3.719 2.457 0.052 1.334 H16 4XG 32 4XG H17 H17 H 0 1 N N N 11.178 -9.016 4.654 3.879 -1.739 0.376 H17 4XG 33 4XG H18 H18 H 0 1 N N N 12.154 -8.456 3.254 3.975 -0.842 -1.158 H18 4XG 34 4XG H20 H20 H 0 1 N N N 12.385 -5.331 5.898 6.460 -0.961 -0.676 H20 4XG 35 4XG H21 H21 H 0 1 N N N 11.625 -5.332 4.271 7.069 -0.111 0.765 H21 4XG 36 4XG H22 H22 H 0 1 N N N 10.717 -5.965 5.686 6.167 -1.635 0.946 H22 4XG 37 4XG H23 H23 H 0 1 N N N 13.153 -7.189 6.878 4.189 1.897 -0.101 H23 4XG 38 4XG H24 H24 H 0 1 N N N 11.659 -8.179 6.755 5.948 1.890 0.172 H24 4XG 39 4XG H25 H25 H 0 1 N N N 13.196 -8.780 6.046 5.273 1.158 -1.304 H25 4XG 40 # 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 4XG CAE CAD DOUB Y N 1 4XG CAE CAM SING Y N 2 4XG CAD CAF SING Y N 3 4XG NAC CAM SING N N 4 4XG CAM CAO DOUB Y N 5 4XG CAF CAN DOUB Y N 6 4XG CAO CAN SING Y N 7 4XG CAO CAL SING N N 8 4XG CAN CAH SING N N 9 4XG CAL NAQ SING N N 10 4XG CAH CAK SING N N 11 4XG CAK NAQ SING N N 12 4XG NAQ CAJ SING N N 13 4XG CAJ CAG SING N N 14 4XG CAG CAI SING N N 15 4XG CAI NAP SING N N 16 4XG NAP CAB SING N N 17 4XG NAP CAA SING N N 18 4XG CAK H1 SING N N 19 4XG CAK H2 SING N N 20 4XG CAH H3 SING N N 21 4XG CAH H4 SING N N 22 4XG CAF H5 SING N N 23 4XG CAD H6 SING N N 24 4XG CAE H7 SING N N 25 4XG NAC H8 SING N N 26 4XG NAC H9 SING N N 27 4XG CAL H10 SING N N 28 4XG CAL H11 SING N N 29 4XG CAJ H13 SING N N 30 4XG CAJ H14 SING N N 31 4XG CAG H15 SING N N 32 4XG CAG H16 SING N N 33 4XG CAI H17 SING N N 34 4XG CAI H18 SING N N 35 4XG CAB H20 SING N N 36 4XG CAB H21 SING N N 37 4XG CAB H22 SING N N 38 4XG CAA H23 SING N N 39 4XG CAA H24 SING N N 40 4XG CAA H25 SING N N 41 # 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 4XG SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCCN(C)C" 4XG InChI InChI 1.03 "InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3" 4XG InChIKey InChI 1.03 HWRKGGXCPROGGI-UHFFFAOYSA-N 4XG SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCN1CCc2cccc(N)c2C1" 4XG SMILES CACTVS 3.385 "CN(C)CCCN1CCc2cccc(N)c2C1" 4XG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)CCCN1CCc2cccc(c2C1)N" 4XG SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)CCCN1CCc2cccc(c2C1)N" # 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 4XG "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine" 4XG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-(dimethylamino)propyl]-3,4-dihydro-1H-isoquinolin-8-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 4XG "Create component" 2015-06-17 RCSB 4XG "Initial release" 2016-06-29 RCSB #