data_4WU # _chem_comp.id 4WU _chem_comp.name 1,2,3,4-tetrahydroisoquinolin-8-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-15 _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 148.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WU _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 5BZI _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 4WU CAF C1 C 0 1 N N N 12.964 -4.788 0.418 -1.715 1.405 0.059 CAF 4WU 1 4WU CAE C2 C 0 1 N N N 12.384 -5.934 1.255 -2.632 0.263 -0.379 CAE 4WU 2 4WU NAH N1 N 0 1 N N N 10.937 -5.793 1.489 -2.289 -0.938 0.400 NAH 4WU 3 4WU CAG C3 C 0 1 N N N 10.182 -5.682 0.216 -0.991 -1.468 -0.031 CAG 4WU 4 4WU CAK C4 C 0 1 Y N N 10.735 -4.734 -0.688 0.056 -0.386 -0.007 CAK 4WU 5 4WU CAJ C5 C 0 1 Y N N 12.075 -4.320 -0.581 -0.278 0.950 0.032 CAJ 4WU 6 4WU CAD C6 C 0 1 Y N N 12.575 -3.391 -1.502 0.720 1.912 0.047 CAD 4WU 7 4WU CAB C7 C 0 1 Y N N 11.761 -2.874 -2.513 2.051 1.543 0.027 CAB 4WU 8 4WU CAC C8 C 0 1 Y N N 10.421 -3.256 -2.655 2.393 0.205 -0.007 CAC 4WU 9 4WU CAI C9 C 0 1 Y N N 9.942 -4.203 -1.732 1.398 -0.761 -0.026 CAI 4WU 10 4WU NAA N2 N 0 1 N N N 8.670 -4.615 -1.778 1.742 -2.114 -0.060 NAA 4WU 11 4WU H1 H1 H 0 1 N N N 13.883 -5.143 -0.071 -1.840 2.250 -0.618 H1 4WU 12 4WU H2 H2 H 0 1 N N N 13.206 -3.952 1.090 -1.977 1.711 1.072 H2 4WU 13 4WU H3 H3 H 0 1 N N N 12.564 -6.882 0.726 -3.671 0.535 -0.193 H3 4WU 14 4WU H4 H4 H 0 1 N N N 12.897 -5.954 2.228 -2.488 0.064 -1.441 H4 4WU 15 4WU H5 H5 H 0 1 N N N 10.776 -4.970 2.034 -3.010 -1.638 0.321 H5 4WU 16 4WU H7 H7 H 0 1 N N N 9.150 -5.381 0.448 -0.692 -2.274 0.638 H7 4WU 17 4WU H8 H8 H 0 1 N N N 10.176 -6.667 -0.273 -1.081 -1.858 -1.045 H8 4WU 18 4WU H9 H9 H 0 1 N N N 13.604 -3.070 -1.430 0.455 2.959 0.074 H9 4WU 19 4WU H10 H10 H 0 1 N N N 12.178 -2.158 -3.206 2.822 2.298 0.039 H10 4WU 20 4WU H11 H11 H 0 1 N N N 9.791 -2.846 -3.430 3.433 -0.087 -0.022 H11 4WU 21 4WU H12 H12 H 0 1 N N N 8.509 -5.283 -1.052 2.676 -2.377 -0.071 H12 4WU 22 4WU H13 H13 H 0 1 N N N 8.061 -3.832 -1.651 1.048 -2.791 -0.074 H13 4WU 23 # 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 4WU CAC CAB DOUB Y N 1 4WU CAC CAI SING Y N 2 4WU CAB CAD SING Y N 3 4WU NAA CAI SING N N 4 4WU CAI CAK DOUB Y N 5 4WU CAD CAJ DOUB Y N 6 4WU CAK CAJ SING Y N 7 4WU CAK CAG SING N N 8 4WU CAJ CAF SING N N 9 4WU CAG NAH SING N N 10 4WU CAF CAE SING N N 11 4WU CAE NAH SING N N 12 4WU CAF H1 SING N N 13 4WU CAF H2 SING N N 14 4WU CAE H3 SING N N 15 4WU CAE H4 SING N N 16 4WU NAH H5 SING N N 17 4WU CAG H7 SING N N 18 4WU CAG H8 SING N N 19 4WU CAD H9 SING N N 20 4WU CAB H10 SING N N 21 4WU CAC H11 SING N N 22 4WU NAA H12 SING N N 23 4WU NAA H13 SING N N 24 # 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 4WU SMILES ACDLabs 12.01 C1CNCc2c1cccc2N 4WU InChI InChI 1.03 "InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2" 4WU InChIKey InChI 1.03 GIIQUGGTGRRQEN-UHFFFAOYSA-N 4WU SMILES_CANONICAL CACTVS 3.385 Nc1cccc2CCNCc12 4WU SMILES CACTVS 3.385 Nc1cccc2CCNCc12 4WU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CNCC2" 4WU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CNCC2" # 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 4WU "SYSTEMATIC NAME" ACDLabs 12.01 1,2,3,4-tetrahydroisoquinolin-8-amine 4WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1,2,3,4-tetrahydroisoquinolin-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 4WU "Create component" 2015-06-15 RCSB 4WU "Initial release" 2016-06-29 RCSB #