data_IDI # _chem_comp.id IDI _chem_comp.name 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 I N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 259.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 IDI I I I 0 1 N N N 13.498 23.044 23.170 -0.138 0.006 -2.376 I IDI 1 IDI C4 C4 C 0 1 Y N N 11.539 19.978 20.784 1.869 -0.067 1.464 C4 IDI 2 IDI C5 C5 C 0 1 Y N N 11.883 20.863 21.785 1.595 -0.058 0.111 C5 IDI 3 IDI C6 C6 C 0 1 Y N N 12.983 21.692 21.645 0.283 -0.008 -0.324 C6 IDI 4 IDI C7 C7 C 0 1 Y N N 13.744 21.622 20.482 -0.746 0.036 0.593 C7 IDI 5 IDI C8 C8 C 0 1 Y N N 13.407 20.732 19.472 -0.473 0.021 1.952 C8 IDI 6 IDI C9 C9 C 0 1 Y N N 12.295 19.908 19.625 0.835 -0.028 2.385 C9 IDI 7 IDI C1 C1 C 0 1 N N N 14.232 20.678 18.208 -1.622 0.066 2.924 C1 IDI 8 IDI C2 C2 C 0 1 N N N 12.206 19.573 17.169 -0.064 0.387 4.659 C2 IDI 9 IDI C3 C3 C 0 1 N N N 11.931 18.949 18.529 1.165 -0.041 3.856 C3 IDI 10 IDI N1 N1 N 0 1 N N N 13.677 19.820 17.110 -1.210 -0.431 4.239 N1 IDI 11 IDI HC41 1HC4 H 0 0 N N N 10.659 19.326 20.911 2.893 -0.106 1.806 HC41 IDI 12 IDI HC51 1HC5 H 0 0 N N N 11.274 20.908 22.704 2.403 -0.089 -0.604 HC51 IDI 13 IDI HC71 1HC7 H 0 0 N N N 14.622 22.278 20.360 -1.770 0.079 0.251 HC71 IDI 14 IDI HC11 1HC1 H 0 0 N N N 15.275 20.365 18.447 -2.436 -0.551 2.546 HC11 IDI 15 IDI HC12 2HC1 H 0 0 N N N 14.417 21.710 17.829 -1.969 1.095 3.022 HC12 IDI 16 IDI HC21 1HC2 H 0 0 N N N 11.596 20.485 16.969 0.122 0.237 5.722 HC21 IDI 17 IDI HC22 2HC2 H 0 0 N N N 11.825 18.963 16.317 -0.276 1.439 4.468 HC22 IDI 18 IDI HC31 1HC3 H 0 0 N N N 10.878 18.595 18.619 1.460 -1.048 4.154 HC31 IDI 19 IDI HC32 2HC3 H 0 0 N N N 12.446 17.967 18.648 1.986 0.649 4.051 HC32 IDI 20 IDI HN11 1HN1 H 0 0 N N N 14.179 18.933 17.073 -1.964 -0.223 4.876 HN11 IDI 21 # 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 IDI I C6 SING N N 1 IDI C4 C5 DOUB Y N 2 IDI C4 C9 SING Y N 3 IDI C4 HC41 SING N N 4 IDI C5 C6 SING Y N 5 IDI C5 HC51 SING N N 6 IDI C6 C7 DOUB Y N 7 IDI C7 C8 SING Y N 8 IDI C7 HC71 SING N N 9 IDI C8 C9 DOUB Y N 10 IDI C8 C1 SING N N 11 IDI C9 C3 SING N N 12 IDI C1 N1 SING N N 13 IDI C1 HC11 SING N N 14 IDI C1 HC12 SING N N 15 IDI C2 C3 SING N N 16 IDI C2 N1 SING N N 17 IDI C2 HC21 SING N N 18 IDI C2 HC22 SING N N 19 IDI C3 HC31 SING N N 20 IDI C3 HC32 SING N N 21 IDI N1 HN11 SING N N 22 # 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 IDI SMILES ACDLabs 10.04 "Ic1ccc2c(c1)CNCC2" IDI SMILES_CANONICAL CACTVS 3.341 Ic1ccc2CCNCc2c1 IDI SMILES CACTVS 3.341 Ic1ccc2CCNCc2c1 IDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1I)CNCC2" IDI SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1I)CNCC2" IDI InChI InChI 1.03 "InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2" IDI InChIKey InChI 1.03 FFCFXJXBXUOFIU-UHFFFAOYSA-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 IDI "SYSTEMATIC NAME" ACDLabs 10.04 7-iodo-1,2,3,4-tetrahydroisoquinoline IDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-iodo-1,2,3,4-tetrahydroisoquinoline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IDI "Create component" 2002-12-02 RCSB IDI "Modify descriptor" 2011-06-04 RCSB #