data_4XD # _chem_comp.id 4XD _chem_comp.name "2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-16 _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 206.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XD _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 5BZN _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 4XD CAI C1 C 0 1 N N N 12.082 -6.102 0.945 0.896 0.871 -1.199 CAI 4XD 1 4XD CAG C2 C 0 1 N N N 12.730 -4.890 0.277 -0.086 1.819 -0.510 CAG 4XD 2 4XD CAM C3 C 0 1 Y N N 11.951 -4.333 -0.767 -1.346 1.078 -0.142 CAM 4XD 3 4XD CAE C4 C 0 1 Y N N 12.567 -3.432 -1.652 -2.482 1.814 0.158 CAE 4XD 4 4XD CAC C5 C 0 1 Y N N 11.841 -2.858 -2.682 -3.658 1.178 0.505 CAC 4XD 5 4XD CAD C6 C 0 1 Y N N 10.494 -3.154 -2.870 -3.707 -0.201 0.553 CAD 4XD 6 4XD CAL C7 C 0 1 Y N N 9.873 -4.066 -2.004 -2.573 -0.942 0.252 CAL 4XD 7 4XD NAB N1 N 0 1 N N N 8.538 -4.362 -2.187 -2.620 -2.337 0.301 NAB 4XD 8 4XD CAN C8 C 0 1 Y N N 10.587 -4.649 -0.939 -1.388 -0.299 -0.100 CAN 4XD 9 4XD CAJ C9 C 0 1 N N N 9.919 -5.560 -0.075 -0.185 -1.142 -0.430 CAJ 4XD 10 4XD NAO N2 N 0 1 N N N 10.633 -5.904 1.192 1.039 -0.336 -0.369 NAO 4XD 11 4XD CAH C10 C 0 1 N N N 10.081 -7.063 1.929 2.208 -1.123 -0.783 CAH 4XD 12 4XD CAF C11 C 0 1 N N N 8.621 -6.906 2.332 3.485 -0.330 -0.496 CAF 4XD 13 4XD OAK O1 O 0 1 N N N 7.845 -7.277 1.189 3.628 -0.154 0.915 OAK 4XD 14 4XD CAA C12 C 0 1 N N N 6.437 -7.243 1.434 4.795 0.579 1.294 CAA 4XD 15 4XD H1 H1 H 0 1 N N N 12.213 -6.977 0.292 0.511 0.597 -2.181 H1 4XD 16 4XD H2 H2 H 0 1 N N N 12.583 -6.285 1.907 1.865 1.358 -1.307 H2 4XD 17 4XD H3 H3 H 0 1 N N N 13.700 -5.200 -0.140 0.373 2.222 0.393 H3 4XD 18 4XD H4 H4 H 0 1 N N N 12.891 -4.116 1.042 -0.334 2.637 -1.186 H4 4XD 19 4XD H5 H5 H 0 1 N N N 13.611 -3.186 -1.528 -2.447 2.893 0.122 H5 4XD 20 4XD H6 H6 H 0 1 N N N 12.330 -2.167 -3.353 -4.539 1.758 0.737 H6 4XD 21 4XD H7 H7 H 0 1 N N N 9.936 -2.689 -3.669 -4.624 -0.702 0.826 H7 4XD 22 4XD H8 H8 H 0 1 N N N 8.245 -5.022 -1.496 -3.444 -2.787 0.545 H8 4XD 23 4XD H9 H9 H 0 1 N N N 7.996 -3.526 -2.100 -1.828 -2.856 0.090 H9 4XD 24 4XD H10 H10 H 0 1 N N N 8.949 -5.118 0.195 -0.112 -1.961 0.286 H10 4XD 25 4XD H11 H11 H 0 1 N N N 9.754 -6.494 -0.633 -0.297 -1.552 -1.433 H11 4XD 26 4XD H13 H13 H 0 1 N N N 10.169 -7.953 1.289 2.230 -2.061 -0.228 H13 4XD 27 4XD H14 H14 H 0 1 N N N 10.678 -7.208 2.842 2.145 -1.335 -1.851 H14 4XD 28 4XD H15 H15 H 0 1 N N N 8.413 -5.862 2.611 4.346 -0.875 -0.883 H15 4XD 29 4XD H16 H16 H 0 1 N N N 8.387 -7.565 3.181 3.424 0.644 -0.979 H16 4XD 30 4XD H17 H17 H 0 1 N N N 5.898 -7.537 0.521 4.831 0.669 2.379 H17 4XD 31 4XD H18 H18 H 0 1 N N N 6.189 -7.942 2.247 5.683 0.053 0.943 H18 4XD 32 4XD H19 H19 H 0 1 N N N 6.140 -6.224 1.723 4.761 1.572 0.847 H19 4XD 33 # 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 4XD CAD CAC DOUB Y N 1 4XD CAD CAL SING Y N 2 4XD CAC CAE SING Y N 3 4XD NAB CAL SING N N 4 4XD CAL CAN DOUB Y N 5 4XD CAE CAM DOUB Y N 6 4XD CAN CAM SING Y N 7 4XD CAN CAJ SING N N 8 4XD CAM CAG SING N N 9 4XD CAJ NAO SING N N 10 4XD CAG CAI SING N N 11 4XD CAI NAO SING N N 12 4XD OAK CAA SING N N 13 4XD OAK CAF SING N N 14 4XD NAO CAH SING N N 15 4XD CAH CAF SING N N 16 4XD CAI H1 SING N N 17 4XD CAI H2 SING N N 18 4XD CAG H3 SING N N 19 4XD CAG H4 SING N N 20 4XD CAE H5 SING N N 21 4XD CAC H6 SING N N 22 4XD CAD H7 SING N N 23 4XD NAB H8 SING N N 24 4XD NAB H9 SING N N 25 4XD CAJ H10 SING N N 26 4XD CAJ H11 SING N N 27 4XD CAH H13 SING N N 28 4XD CAH H14 SING N N 29 4XD CAF H15 SING N N 30 4XD CAF H16 SING N N 31 4XD CAA H17 SING N N 32 4XD CAA H18 SING N N 33 4XD CAA H19 SING N N 34 # 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 4XD SMILES ACDLabs 12.01 "C1N(Cc2c(C1)cccc2N)CCOC" 4XD InChI InChI 1.03 "InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3" 4XD InChIKey InChI 1.03 IJXQCLYAKMPTMJ-UHFFFAOYSA-N 4XD SMILES_CANONICAL CACTVS 3.385 "COCCN1CCc2cccc(N)c2C1" 4XD SMILES CACTVS 3.385 "COCCN1CCc2cccc(N)c2C1" 4XD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCCN1CCc2cccc(c2C1)N" 4XD SMILES "OpenEye OEToolkits" 1.9.2 "COCCN1CCc2cccc(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 4XD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine" 4XD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-methoxyethyl)-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 4XD "Create component" 2015-06-16 RCSB 4XD "Initial release" 2016-06-29 RCSB #