data_AUP # _chem_comp.id AUP _chem_comp.name "2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 N2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-20 _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 368.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUP _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 2AAQ _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 AUP C1 C1 C 0 1 Y N N -25.240 -0.416 95.598 0.725 -1.460 -0.122 C1 AUP 1 AUP C2 C2 C 0 1 Y N N -25.934 -1.191 96.570 -0.659 -1.490 -0.133 C2 AUP 2 AUP C3 C3 C 0 1 N N N -25.540 -1.131 98.060 -1.458 -2.601 -0.817 C3 AUP 3 AUP C4 C4 C 0 1 N N N -24.367 -0.201 98.456 -0.548 -3.346 -1.792 C4 AUP 4 AUP C5 C5 C 0 1 N N N -24.155 0.971 97.485 0.724 -3.771 -1.053 C5 AUP 5 AUP C6 C6 C 0 1 N N N -24.081 0.496 96.020 1.581 -2.533 -0.796 C6 AUP 6 AUP C7 C7 C 0 1 Y N N -25.696 -0.573 94.328 1.381 -0.404 0.531 C7 AUP 7 AUP P P P 0 1 Y N N -27.074 -1.726 94.245 -0.022 0.596 1.160 P AUP 8 AUP C9 C9 C 0 1 Y N N -26.935 -1.957 96.061 -1.371 -0.463 0.509 C9 AUP 9 AUP N14 N14 N 0 1 Y N N -27.140 -3.703 97.632 -3.653 -1.169 0.077 N14 AUP 10 AUP C15 C15 C 0 1 Y N N -27.650 -4.692 98.449 -4.962 -1.046 0.167 C15 AUP 11 AUP C16 C16 C 0 1 Y N N -29.033 -4.938 98.411 -5.531 0.023 0.835 C16 AUP 12 AUP C17 C17 C 0 1 Y N N -29.826 -4.159 97.544 -4.709 0.975 1.423 C17 AUP 13 AUP C18 C18 C 0 1 Y N N -29.275 -3.145 96.715 -3.339 0.821 1.319 C18 AUP 14 AUP C19 C19 C 0 1 Y N N -27.875 -2.905 96.757 -2.832 -0.283 0.630 C19 AUP 15 AUP C24 C24 C 0 1 Y N N -27.250 -5.888 92.271 -0.058 3.506 -2.379 C24 AUP 16 AUP C25 C25 C 0 1 Y N N -26.038 -5.662 92.984 -0.972 3.657 -1.352 C25 AUP 17 AUP C26 C26 C 0 1 Y N N -25.820 -4.422 93.654 -0.965 2.782 -0.284 C26 AUP 18 AUP C27 C27 C 0 1 Y N N -26.830 -3.420 93.601 -0.036 1.748 -0.241 C27 AUP 19 AUP C28 C28 C 0 1 Y N N -28.043 -3.640 92.892 0.885 1.603 -1.273 C28 AUP 20 AUP C29 C29 C 0 1 Y N N -28.253 -4.876 92.225 0.867 2.478 -2.340 C29 AUP 21 AUP N35 N35 N 0 1 Y N N -23.912 0.235 92.856 3.699 -1.016 0.144 N35 AUP 22 AUP C36 C36 C 0 1 Y N N -25.268 0.021 93.042 2.831 -0.161 0.674 C36 AUP 23 AUP C37 C37 C 0 1 Y N N -26.188 0.369 92.009 3.279 0.964 1.370 C37 AUP 24 AUP C38 C38 C 0 1 Y N N -25.657 0.924 90.829 4.640 1.177 1.496 C38 AUP 25 AUP C39 C39 C 0 1 Y N N -24.265 1.128 90.673 5.511 0.261 0.922 C39 AUP 26 AUP C40 C40 C 0 1 Y N N -23.379 0.774 91.712 5.000 -0.831 0.246 C40 AUP 27 AUP H31 1H3 H 0 1 N N N -25.192 -2.146 98.302 -2.295 -2.164 -1.362 H31 AUP 28 AUP H32 2H3 H 0 1 N N N -26.425 -0.779 98.610 -1.833 -3.295 -0.066 H32 AUP 29 AUP H41 1H4 H 0 1 N N N -23.450 -0.809 98.436 -0.287 -2.690 -2.622 H41 AUP 30 AUP H42 2H4 H 0 1 N N N -24.581 0.215 99.452 -1.064 -4.229 -2.169 H42 AUP 31 AUP H51 1H5 H 0 1 N N N -23.200 1.456 97.737 0.458 -4.235 -0.104 H51 AUP 32 AUP H52 2H5 H 0 1 N N N -24.998 1.670 97.587 1.282 -4.480 -1.665 H52 AUP 33 AUP H61 1H6 H 0 1 N N N -24.136 1.395 95.389 2.414 -2.797 -0.144 H61 AUP 34 AUP H62 2H6 H 0 1 N N N -23.144 -0.066 95.892 1.965 -2.152 -1.742 H62 AUP 35 AUP H15 H15 H 0 1 N N N -27.003 -5.262 99.100 -5.600 -1.788 -0.290 H15 AUP 36 AUP H16 H16 H 0 1 N N N -29.477 -5.704 99.030 -6.605 0.116 0.899 H16 AUP 37 AUP H17 H17 H 0 1 N N N -30.890 -4.339 97.509 -5.131 1.818 1.950 H17 AUP 38 AUP H18 H18 H 0 1 N N N -29.911 -2.565 96.062 -2.671 1.543 1.765 H18 AUP 39 AUP H24 H24 H 0 1 N N N -27.410 -6.828 91.764 -0.067 4.191 -3.213 H24 AUP 40 AUP H25 H25 H 0 1 N N N -25.282 -6.432 93.017 -1.694 4.460 -1.387 H25 AUP 41 AUP H26 H26 H 0 1 N N N -24.902 -4.246 94.194 -1.680 2.901 0.517 H26 AUP 42 AUP H28 H28 H 0 1 N N N -28.801 -2.871 92.861 1.609 0.801 -1.243 H28 AUP 43 AUP H29 H29 H 0 1 N N N -29.171 -5.049 91.684 1.580 2.364 -3.144 H29 AUP 44 AUP H37 H37 H 0 1 N N N -27.250 0.213 92.127 2.574 1.657 1.804 H37 AUP 45 AUP H38 H38 H 0 1 N N N -26.325 1.200 90.027 5.016 2.038 2.028 H38 AUP 46 AUP H39 H39 H 0 1 N N N -23.881 1.555 89.758 6.579 0.400 1.002 H39 AUP 47 AUP H40 H40 H 0 1 N N N -22.314 0.923 91.610 5.676 -1.545 -0.201 H40 AUP 48 # 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 AUP C1 C2 SING Y N 1 AUP C1 C6 SING N N 2 AUP C1 C7 DOUB Y N 3 AUP C2 C3 SING N N 4 AUP C2 C9 DOUB Y N 5 AUP C3 C4 SING N N 6 AUP C3 H31 SING N N 7 AUP C3 H32 SING N N 8 AUP C4 C5 SING N N 9 AUP C4 H41 SING N N 10 AUP C4 H42 SING N N 11 AUP C5 C6 SING N N 12 AUP C5 H51 SING N N 13 AUP C5 H52 SING N N 14 AUP C6 H61 SING N N 15 AUP C6 H62 SING N N 16 AUP C7 P SING Y N 17 AUP C7 C36 SING Y N 18 AUP P C9 SING Y N 19 AUP P C27 SING Y N 20 AUP C9 C19 SING Y N 21 AUP N14 C15 SING Y N 22 AUP N14 C19 DOUB Y N 23 AUP C15 C16 DOUB Y N 24 AUP C15 H15 SING N N 25 AUP C16 C17 SING Y N 26 AUP C16 H16 SING N N 27 AUP C17 C18 DOUB Y N 28 AUP C17 H17 SING N N 29 AUP C18 C19 SING Y N 30 AUP C18 H18 SING N N 31 AUP C24 C25 DOUB Y N 32 AUP C24 C29 SING Y N 33 AUP C24 H24 SING N N 34 AUP C25 C26 SING Y N 35 AUP C25 H25 SING N N 36 AUP C26 C27 DOUB Y N 37 AUP C26 H26 SING N N 38 AUP C27 C28 SING Y N 39 AUP C28 C29 DOUB Y N 40 AUP C28 H28 SING N N 41 AUP C29 H29 SING N N 42 AUP N35 C36 DOUB Y N 43 AUP N35 C40 SING Y N 44 AUP C36 C37 SING Y N 45 AUP C37 C38 DOUB Y N 46 AUP C37 H37 SING N N 47 AUP C38 C39 SING Y N 48 AUP C38 H38 SING N N 49 AUP C39 C40 DOUB Y N 50 AUP C39 H39 SING N N 51 AUP C40 H40 SING N N 52 # 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 AUP SMILES ACDLabs 10.04 "n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC5" AUP SMILES_CANONICAL CACTVS 3.341 "C1CCc2c(C1)c([p](c3ccccc3)c2c4ccccn4)c5ccccn5" AUP SMILES CACTVS 3.341 "C1CCc2c(C1)c([p](c3ccccc3)c2c4ccccn4)c5ccccn5" AUP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5" AUP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5" AUP InChI InChI 1.03 "InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2" AUP InChIKey InChI 1.03 GSKNNHAAFLPYHG-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 AUP "SYSTEMATIC NAME" ACDLabs 10.04 "2,2'-(2-phenyl-4,5,6,7-tetrahydro-2H-isophosphindole-1,3-diyl)dipyridine" AUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-phenyl-3-pyridin-2-yl-4,5,6,7-tetrahydroisophosphindol-1-yl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUP "Create component" 2005-07-20 RCSB AUP "Modify aromatic_flag" 2011-06-04 RCSB AUP "Modify descriptor" 2011-06-04 RCSB #