data_DI9 # _chem_comp.id DI9 _chem_comp.name "DICYCLOPENTYL PHOSPHORAMIDATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-09 _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 233.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI9 _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 2GVV _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 DI9 CAB CAB C 0 1 N N N 19.617 4.984 58.491 -3.432 1.050 -0.256 CAB DI9 1 DI9 CAJ CAJ C 0 1 N N N 21.062 4.656 58.103 -4.752 0.320 -0.581 CAJ DI9 2 DI9 CAK CAK C 0 1 N N N 21.405 3.508 59.051 -4.652 -1.012 0.203 CAK DI9 3 DI9 CAL CAL C 0 1 N N N 20.883 4.127 60.347 -3.156 -1.386 0.052 CAL DI9 4 DI9 CAC CAC C 0 1 N N N 19.454 4.481 59.930 -2.418 -0.034 0.146 CAC DI9 5 DI9 OAD OAD O 0 1 N N N 18.682 3.276 59.891 -1.305 -0.021 -0.751 OAD DI9 6 DI9 PAE PAE P 0 1 N N N 17.773 2.833 61.146 0.004 0.280 0.136 PAE DI9 7 DI9 NAM NAM N 0 1 N N N 17.480 4.185 61.995 -0.038 1.873 0.676 NAM DI9 8 DI9 OAA OAA O 0 1 N N N 16.533 2.136 60.739 0.033 -0.635 1.299 OAA DI9 9 DI9 OAF OAF O 0 1 N N N 18.716 1.920 62.079 1.323 0.052 -0.760 OAF DI9 10 DI9 CAG CAG C 0 1 N N N 18.348 1.661 63.437 2.428 -0.018 0.143 CAG DI9 11 DI9 CAH CAH C 0 1 N N N 18.444 0.158 63.705 3.133 -1.379 0.009 CAH DI9 12 DI9 CAI CAI C 0 1 N N N 19.959 -0.001 63.819 4.582 -1.084 -0.428 CAI DI9 13 DI9 CAO CAO C 0 1 N N N 20.221 1.074 64.874 4.835 0.367 0.049 CAO DI9 14 DI9 CAN CAN C 0 1 N N N 19.432 2.270 64.334 3.474 1.057 -0.218 CAN DI9 15 DI9 HAB1 1HAB H 0 0 N N N 18.896 4.508 57.810 -3.583 1.745 0.570 HAB1 DI9 16 DI9 HAB2 2HAB H 0 0 N N N 19.433 6.067 58.432 -3.076 1.587 -1.136 HAB2 DI9 17 DI9 HAJ1 1HAJ H 0 0 N N N 21.744 5.515 58.193 -5.605 0.903 -0.234 HAJ1 DI9 18 DI9 HAJ2 2HAJ H 0 0 N N N 21.145 4.355 57.048 -4.829 0.128 -1.651 HAJ2 DI9 19 DI9 HAK1 1HAK H 0 0 N N N 22.461 3.200 59.063 -4.909 -0.864 1.251 HAK1 DI9 20 DI9 HAK2 2HAK H 0 0 N N N 20.908 2.562 58.788 -5.287 -1.774 -0.248 HAK2 DI9 21 DI9 HAL1 1HAL H 0 0 N N N 21.474 4.978 60.715 -2.975 -1.853 -0.916 HAL1 DI9 22 DI9 HAL2 2HAL H 0 0 N N N 20.915 3.425 61.193 -2.845 -2.048 0.860 HAL2 DI9 23 DI9 HAC HAC H 0 1 N N N 18.968 5.203 60.602 -2.075 0.135 1.167 HAC DI9 24 DI9 HAM1 1HAM H 0 0 N N N 18.223 4.838 61.848 -0.057 2.458 -0.146 HAM1 DI9 25 DI9 HAM2 2HAM H 0 0 N N N 17.420 3.962 62.968 -0.925 1.998 1.141 HAM2 DI9 26 DI9 HAG HAG H 0 1 N N N 17.339 2.058 63.623 2.083 0.125 1.167 HAG DI9 27 DI9 HAH1 1HAH H 0 0 N N N 17.974 -0.475 62.938 3.131 -1.897 0.969 HAH1 DI9 28 DI9 HAH2 2HAH H 0 0 N N N 17.916 -0.144 64.621 2.632 -1.987 -0.744 HAH2 DI9 29 DI9 HAI1 1HAI H 0 0 N N N 20.519 0.111 62.879 5.275 -1.771 0.057 HAI1 DI9 30 DI9 HAI2 2HAI H 0 0 N N N 20.268 -1.008 64.137 4.675 -1.151 -1.512 HAI2 DI9 31 DI9 HAO1 1HAO H 0 0 N N N 21.290 1.288 65.021 5.077 0.388 1.112 HAO1 DI9 32 DI9 HAO2 2HAO H 0 0 N N N 19.867 0.766 65.869 5.626 0.835 -0.537 HAO2 DI9 33 DI9 HAN1 1HAN H 0 0 N N N 19.001 2.877 65.144 3.387 1.336 -1.268 HAN1 DI9 34 DI9 HAN2 2HAN H 0 0 N N N 20.084 2.945 63.760 3.358 1.932 0.421 HAN2 DI9 35 # 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 DI9 CAB CAJ SING N N 1 DI9 CAB CAC SING N N 2 DI9 CAB HAB1 SING N N 3 DI9 CAB HAB2 SING N N 4 DI9 CAJ CAK SING N N 5 DI9 CAJ HAJ1 SING N N 6 DI9 CAJ HAJ2 SING N N 7 DI9 CAK CAL SING N N 8 DI9 CAK HAK1 SING N N 9 DI9 CAK HAK2 SING N N 10 DI9 CAL CAC SING N N 11 DI9 CAL HAL1 SING N N 12 DI9 CAL HAL2 SING N N 13 DI9 CAC OAD SING N N 14 DI9 CAC HAC SING N N 15 DI9 OAD PAE SING N N 16 DI9 PAE NAM SING N N 17 DI9 PAE OAA DOUB N N 18 DI9 PAE OAF SING N N 19 DI9 NAM HAM1 SING N N 20 DI9 NAM HAM2 SING N N 21 DI9 OAF CAG SING N N 22 DI9 CAG CAH SING N N 23 DI9 CAG CAN SING N N 24 DI9 CAG HAG SING N N 25 DI9 CAH CAI SING N N 26 DI9 CAH HAH1 SING N N 27 DI9 CAH HAH2 SING N N 28 DI9 CAI CAO SING N N 29 DI9 CAI HAI1 SING N N 30 DI9 CAI HAI2 SING N N 31 DI9 CAO CAN SING N N 32 DI9 CAO HAO1 SING N N 33 DI9 CAO HAO2 SING N N 34 DI9 CAN HAN1 SING N N 35 DI9 CAN HAN2 SING N N 36 # 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 DI9 SMILES ACDLabs 10.04 "O=P(OC1CCCC1)(OC2CCCC2)N" DI9 SMILES_CANONICAL CACTVS 3.341 "N[P](=O)(OC1CCCC1)OC2CCCC2" DI9 SMILES CACTVS 3.341 "N[P](=O)(OC1CCCC1)OC2CCCC2" DI9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OP(=O)(N)OC2CCCC2" DI9 SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OP(=O)(N)OC2CCCC2" DI9 InChI InChI 1.03 "InChI=1S/C10H20NO3P/c11-15(12,13-9-5-1-2-6-9)14-10-7-3-4-8-10/h9-10H,1-8H2,(H2,11,12)" DI9 InChIKey InChI 1.03 BDYGAPLPLXNVSE-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 DI9 "SYSTEMATIC NAME" ACDLabs 10.04 "dicyclopentyl amidophosphate" DI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(amino-cyclopentyloxy-phosphoryl)oxycyclopentane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DI9 "Create component" 2006-06-09 RCSB DI9 "Modify descriptor" 2011-06-04 RCSB #