data_4WT # _chem_comp.id 4WT _chem_comp.name 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N" _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 161.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WT _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 5BZC _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 4WT CAH C1 C 0 1 N N N 10.527 -6.498 1.178 -2.063 -0.525 -0.511 CAH 4WT 1 4WT NAI N1 N 0 1 N N N 11.490 -5.610 1.844 -1.631 -1.700 0.263 NAI 4WT 2 4WT CAG C2 C 0 1 N N N 12.384 -4.975 0.836 -0.278 -2.101 -0.134 CAG 4WT 3 4WT CAJ C3 C 0 1 Y N N 11.679 -4.438 -0.292 0.663 -0.927 -0.061 CAJ 4WT 4 4WT CAE C4 C 0 1 Y N N 12.329 -3.489 -1.108 2.027 -1.174 -0.037 CAE 4WT 5 4WT CAC C5 C 0 1 Y N N 11.695 -2.940 -2.227 2.926 -0.128 0.026 CAC 4WT 6 4WT CAD C6 C 0 1 Y N N 10.374 -3.318 -2.537 2.464 1.174 0.066 CAD 4WT 7 4WT CAF C7 C 0 1 Y N N 9.723 -4.249 -1.728 1.106 1.422 0.043 CAF 4WT 8 4WT CAK C8 C 0 1 Y N N 10.356 -4.831 -0.612 0.203 0.372 -0.018 CAK 4WT 9 4WT CAL C9 C 0 1 N N N 9.632 -5.770 0.171 -1.270 0.691 -0.031 CAL 4WT 10 4WT CAB C10 C 0 1 N N N 8.949 -6.815 -0.765 -1.527 1.867 -0.975 CAB 4WT 11 4WT CAA C11 C 0 1 N N N 8.542 -5.026 0.962 -1.722 1.066 1.382 CAA 4WT 12 4WT H1 H1 H 0 1 N N N 9.887 -6.958 1.945 -1.868 -0.694 -1.571 H1 4WT 13 4WT H2 H2 H 0 1 N N N 11.085 -7.283 0.646 -3.128 -0.356 -0.357 H2 4WT 14 4WT H3 H3 H 0 1 N N N 12.041 -6.143 2.486 -2.281 -2.464 0.154 H3 4WT 15 4WT H5 H5 H 0 1 N N N 13.095 -5.732 0.475 0.075 -2.888 0.533 H5 4WT 16 4WT H6 H6 H 0 1 N N N 12.935 -4.158 1.324 -0.299 -2.478 -1.157 H6 4WT 17 4WT H7 H7 H 0 1 N N N 13.335 -3.181 -0.864 2.389 -2.192 -0.068 H7 4WT 18 4WT H8 H8 H 0 1 N N N 12.216 -2.229 -2.851 3.987 -0.327 0.045 H8 4WT 19 4WT H9 H9 H 0 1 N N N 9.871 -2.891 -3.392 3.164 1.995 0.115 H9 4WT 20 4WT H10 H10 H 0 1 N N N 8.707 -4.531 -1.963 0.745 2.440 0.074 H10 4WT 21 4WT H11 H11 H 0 1 N N N 8.389 -7.541 -0.158 -1.203 1.602 -1.982 H11 4WT 22 4WT H12 H12 H 0 1 N N N 8.259 -6.299 -1.448 -2.592 2.098 -0.986 H12 4WT 23 4WT H13 H13 H 0 1 N N N 9.718 -7.342 -1.349 -0.970 2.738 -0.631 H13 4WT 24 4WT H14 H14 H 0 1 N N N 9.011 -4.286 1.626 -1.163 1.938 1.722 H14 4WT 25 4WT H15 H15 H 0 1 N N N 7.866 -4.514 0.262 -2.787 1.296 1.374 H15 4WT 26 4WT H16 H16 H 0 1 N N N 7.969 -5.747 1.563 -1.536 0.230 2.057 H16 4WT 27 # 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 4WT CAD CAC DOUB Y N 1 4WT CAD CAF SING Y N 2 4WT CAC CAE SING Y N 3 4WT CAF CAK DOUB Y N 4 4WT CAE CAJ DOUB Y N 5 4WT CAB CAL SING N N 6 4WT CAK CAJ SING Y N 7 4WT CAK CAL SING N N 8 4WT CAJ CAG SING N N 9 4WT CAL CAA SING N N 10 4WT CAL CAH SING N N 11 4WT CAG NAI SING N N 12 4WT CAH NAI SING N N 13 4WT CAH H1 SING N N 14 4WT CAH H2 SING N N 15 4WT NAI H3 SING N N 16 4WT CAG H5 SING N N 17 4WT CAG H6 SING N N 18 4WT CAE H7 SING N N 19 4WT CAC H8 SING N N 20 4WT CAD H9 SING N N 21 4WT CAF H10 SING N N 22 4WT CAB H11 SING N N 23 4WT CAB H12 SING N N 24 4WT CAB H13 SING N N 25 4WT CAA H14 SING N N 26 4WT CAA H15 SING N N 27 4WT CAA H16 SING N N 28 # 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 4WT SMILES ACDLabs 12.01 "C2NCc1ccccc1C2(C)C" 4WT InChI InChI 1.03 "InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3" 4WT InChIKey InChI 1.03 QOWZBQAJZICMKD-UHFFFAOYSA-N 4WT SMILES_CANONICAL CACTVS 3.385 "CC1(C)CNCc2ccccc12" 4WT SMILES CACTVS 3.385 "CC1(C)CNCc2ccccc12" 4WT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(CNCc2c1cccc2)C" 4WT SMILES "OpenEye OEToolkits" 1.9.2 "CC1(CNCc2c1cccc2)C" # 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 4WT "SYSTEMATIC NAME" ACDLabs 12.01 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline 4WT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4,4-dimethyl-2,3-dihydro-1H-isoquinoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WT "Create component" 2015-06-15 RCSB 4WT "Initial release" 2016-06-29 RCSB #