data_7UP # _chem_comp.id 7UP _chem_comp.name "6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-01 _chem_comp.pdbx_modified_date 2012-08-17 _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 325.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UP _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 4FUE _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 7UP N2 N2 N 0 1 N N N -10.472 -19.621 7.244 8.049 -1.542 -0.022 N2 7UP 1 7UP C1 C1 C 0 1 N N N -9.270 -19.921 7.016 7.336 -0.363 -0.003 C1 7UP 2 7UP N1 N1 N 0 1 N N N -8.835 -21.144 6.521 7.964 0.778 0.017 N1 7UP 3 7UP C2 C2 C 0 1 Y N N -8.255 -18.835 7.327 5.857 -0.393 -0.004 C2 7UP 4 7UP C11 C11 C 0 1 Y N N -7.013 -18.815 6.722 5.145 0.795 0.009 C11 7UP 5 7UP C10 C10 C 0 1 Y N N -6.102 -17.745 6.954 3.744 0.761 0.007 C10 7UP 6 7UP C5 C5 C 0 1 Y N N -6.474 -16.683 7.838 3.076 -0.491 -0.009 C5 7UP 7 7UP C4 C4 C 0 1 Y N N -7.775 -16.707 8.455 3.828 -1.681 -0.023 C4 7UP 8 7UP C3 C3 C 0 1 Y N N -8.649 -17.751 8.220 5.185 -1.627 -0.026 C3 7UP 9 7UP C9 C9 C 0 1 Y N N -4.797 -17.754 6.339 2.993 1.953 0.022 C9 7UP 10 7UP C8 C8 C 0 1 Y N N -3.894 -16.749 6.611 1.637 1.901 0.020 C8 7UP 11 7UP C7 C7 C 0 1 Y N N -4.248 -15.696 7.534 0.963 0.665 0.004 C7 7UP 12 7UP C6 C6 C 0 1 Y N N -5.514 -15.660 8.138 1.675 -0.525 -0.011 C6 7UP 13 7UP C12 C12 C 0 1 N N N -3.258 -14.721 7.864 -0.469 0.637 0.004 C12 7UP 14 7UP C13 C13 C 0 1 N N N -2.441 -13.924 8.177 -1.643 0.613 0.004 C13 7UP 15 7UP C14 C14 C 0 1 Y N N -1.478 -12.985 8.633 -3.075 0.585 0.004 C14 7UP 16 7UP C22 C22 C 0 1 Y N N -1.406 -12.753 10.005 -3.754 -0.634 -0.012 C22 7UP 17 7UP C21 C21 C 0 1 Y N N -0.466 -11.853 10.530 -5.137 -0.660 -0.012 C21 7UP 18 7UP C17 C17 C 0 1 Y N N 0.412 -11.153 9.633 -5.851 0.521 0.006 C17 7UP 19 7UP C16 C16 C 0 1 Y N N 0.319 -11.387 8.250 -5.179 1.737 0.020 C16 7UP 20 7UP C15 C15 C 0 1 Y N N -0.620 -12.307 7.745 -3.803 1.778 0.025 C15 7UP 21 7UP C20 C20 C 0 1 N N N -0.376 -11.698 12.037 -5.827 -2.001 -0.034 C20 7UP 22 7UP C19 C19 C 0 1 N N N 0.803 -10.820 12.551 -7.289 -1.842 0.383 C19 7UP 23 7UP N3 N3 N 0 1 N N N 1.896 -10.596 11.572 -7.887 -0.760 -0.415 N3 7UP 24 7UP C18 C18 C 0 1 N N N 1.451 -10.202 10.206 -7.357 0.538 0.012 C18 7UP 25 7UP H3 H3 H 0 1 N N N -10.702 -18.717 7.606 7.582 -2.392 -0.037 H3 7UP 26 7UP H1 H1 H 0 1 N N N -11.196 -20.286 7.063 9.019 -1.522 -0.025 H1 7UP 27 7UP H2 H2 H 0 1 N N N -7.841 -21.174 6.418 7.462 1.608 0.031 H2 7UP 28 7UP H9 H9 H 0 1 N N N -6.729 -19.623 6.064 5.667 1.741 0.022 H9 7UP 29 7UP H5 H5 H 0 1 N N N -8.071 -15.900 9.109 3.326 -2.637 -0.035 H5 7UP 30 7UP H4 H4 H 0 1 N N N -9.619 -17.764 8.695 5.755 -2.545 -0.041 H4 7UP 31 7UP H8 H8 H 0 1 N N N -4.527 -18.551 5.663 3.496 2.908 0.034 H8 7UP 32 7UP H7 H7 H 0 1 N N N -2.924 -16.749 6.135 1.068 2.819 0.032 H7 7UP 33 7UP H6 H6 H 0 1 N N N -5.765 -14.866 8.826 1.154 -1.471 -0.024 H6 7UP 34 7UP H19 H19 H 0 1 N N N -2.080 -13.271 10.671 -3.198 -1.560 -0.025 H19 7UP 35 7UP H11 H11 H 0 1 N N N 0.971 -10.858 7.571 -5.741 2.659 0.032 H11 7UP 36 7UP H10 H10 H 0 1 N N N -0.682 -12.492 6.683 -3.288 2.727 0.036 H10 7UP 37 7UP H18 H18 H 0 1 N N N -1.315 -11.244 12.388 -5.781 -2.414 -1.042 H18 7UP 38 7UP H17 H17 H 0 1 N N N -0.268 -12.701 12.475 -5.325 -2.678 0.656 H17 7UP 39 7UP H16 H16 H 0 1 N N N 1.234 -11.312 13.436 -7.826 -2.773 0.198 H16 7UP 40 7UP H15 H15 H 0 1 N N N 0.397 -9.839 12.838 -7.343 -1.592 1.442 H15 7UP 41 7UP H14 H14 H 0 1 N N N 2.421 -11.444 11.494 -8.894 -0.778 -0.352 H14 7UP 42 7UP H12 H12 H 0 1 N N N 2.326 -10.193 9.539 -7.710 0.757 1.020 H12 7UP 43 7UP H13 H13 H 0 1 N N N 1.016 -9.193 10.254 -7.711 1.313 -0.669 H13 7UP 44 # 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 7UP C9 C8 DOUB Y N 1 7UP C9 C10 SING Y N 2 7UP N1 C1 DOUB N N 3 7UP C8 C7 SING Y N 4 7UP C11 C10 DOUB Y N 5 7UP C11 C2 SING Y N 6 7UP C10 C5 SING Y N 7 7UP C1 N2 SING N N 8 7UP C1 C2 SING N N 9 7UP C2 C3 DOUB Y N 10 7UP C7 C12 SING N N 11 7UP C7 C6 DOUB Y N 12 7UP C15 C16 DOUB Y N 13 7UP C15 C14 SING Y N 14 7UP C5 C6 SING Y N 15 7UP C5 C4 DOUB Y N 16 7UP C12 C13 TRIP N N 17 7UP C13 C14 SING N N 18 7UP C3 C4 SING Y N 19 7UP C16 C17 SING Y N 20 7UP C14 C22 DOUB Y N 21 7UP C17 C18 SING N N 22 7UP C17 C21 DOUB Y N 23 7UP C22 C21 SING Y N 24 7UP C18 N3 SING N N 25 7UP C21 C20 SING N N 26 7UP N3 C19 SING N N 27 7UP C20 C19 SING N N 28 7UP N2 H3 SING N N 29 7UP N2 H1 SING N N 30 7UP N1 H2 SING N N 31 7UP C11 H9 SING N N 32 7UP C4 H5 SING N N 33 7UP C3 H4 SING N N 34 7UP C9 H8 SING N N 35 7UP C8 H7 SING N N 36 7UP C6 H6 SING N N 37 7UP C22 H19 SING N N 38 7UP C16 H11 SING N N 39 7UP C15 H10 SING N N 40 7UP C20 H18 SING N N 41 7UP C20 H17 SING N N 42 7UP C19 H16 SING N N 43 7UP C19 H15 SING N N 44 7UP N3 H14 SING N N 45 7UP C18 H12 SING N N 46 7UP C18 H13 SING N N 47 # 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 7UP SMILES ACDLabs 12.01 "[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4" 7UP InChI InChI 1.03 "InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)" 7UP InChIKey InChI 1.03 ACKRFKIRNILEQJ-UHFFFAOYSA-N 7UP SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3" 7UP SMILES CACTVS 3.370 "NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3" 7UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N" 7UP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)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 7UP "SYSTEMATIC NAME" ACDLabs 12.01 "6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide" 7UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7UP "Create component" 2012-07-01 RCSB #