data_3ZF # _chem_comp.id 3ZF _chem_comp.name "{2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N6 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-16 _chem_comp.pdbx_modified_date 2014-12-19 _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 342.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZF _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 4JIT _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 3ZF N1 N1 N 0 1 N N N -21.874 41.131 8.154 -5.436 1.152 -0.227 N1 3ZF 1 3ZF C2 C2 C 0 1 N N N -22.480 40.534 9.192 -4.320 1.925 -0.106 C2 3ZF 2 3ZF N2 N2 N 0 1 N N N -23.297 39.370 8.955 -4.449 3.291 -0.144 N2 3ZF 3 3ZF N3 N3 N 0 1 N N N -22.345 40.999 10.467 -3.125 1.401 0.047 N3 3ZF 4 3ZF C4 C4 C 0 1 Y N N -21.570 42.112 10.709 -2.952 0.074 0.090 C4 3ZF 5 3ZF C5 C5 C 0 1 Y N N -20.930 42.748 9.659 -4.059 -0.773 -0.029 C5 3ZF 6 3ZF C6 C6 C 0 1 N N N -21.091 42.231 8.327 -5.340 -0.195 -0.193 C6 3ZF 7 3ZF O6 O6 O 0 1 N N N -20.475 42.830 7.257 -6.332 -0.896 -0.300 O6 3ZF 8 3ZF N7 N7 N 0 1 Y N N -20.226 43.826 10.197 -3.601 -2.046 0.048 N7 3ZF 9 3ZF C8 C8 C 0 1 Y N N -20.429 43.844 11.546 -2.310 -2.031 0.203 C8 3ZF 10 3ZF N9 N9 N 0 1 Y N N -21.240 42.820 11.873 -1.863 -0.742 0.235 N9 3ZF 11 3ZF OAB OAB O 0 1 N N N -17.785 41.897 15.674 2.954 -1.085 -1.931 OAB 3ZF 12 3ZF OAD OAD O 0 1 N N N -16.783 46.292 15.958 6.415 0.646 0.699 OAD 3ZF 13 3ZF OAE OAE O 0 1 N N N -16.205 44.340 17.393 3.992 1.662 0.815 OAE 3ZF 14 3ZF OAF OAF O 0 1 N N N -15.888 44.253 14.852 5.086 1.120 -1.394 OAF 3ZF 15 3ZF CAH CAH C 0 1 N N N -21.470 41.065 13.507 0.128 -0.847 1.721 CAH 3ZF 16 3ZF CAI CAI C 0 1 N N N -20.128 40.990 14.134 1.639 -0.914 1.414 CAI 3ZF 17 3ZF CAJ CAJ C 0 1 N N N -18.492 44.198 15.818 4.257 -1.020 0.036 CAJ 3ZF 18 3ZF CAK CAK C 0 1 N N N -20.927 43.244 14.227 0.443 -0.986 -0.657 CAK 3ZF 19 3ZF CAO CAO C 0 1 N N N -18.649 42.728 15.387 2.953 -1.031 -0.719 CAO 3ZF 20 3ZF CAT CAT C 0 1 N N S -21.710 42.478 13.226 -0.472 -0.310 0.394 CAT 3ZF 21 3ZF NAU NAU N 0 1 N N N -19.830 42.334 14.624 1.785 -0.982 -0.048 NAU 3ZF 22 3ZF PAW PAW P 0 1 N N N -16.783 44.801 16.017 4.961 0.661 0.007 PAW 3ZF 23 3ZF HN2 HN2 H 0 1 N N N -23.755 38.916 9.720 -5.324 3.693 -0.255 HN2 3ZF 24 3ZF HN2A HN2A H 0 0 N N N -23.406 39.016 8.026 -3.664 3.855 -0.059 HN2A 3ZF 25 3ZF HN1 HN1 H 0 1 N N N -22.000 40.760 7.234 -6.305 1.571 -0.334 HN1 3ZF 26 3ZF H8 H8 H 0 1 N N N -20.009 44.560 12.237 -1.684 -2.907 0.293 H8 3ZF 27 3ZF HOAD HOAD H 0 0 N N N -16.244 46.581 15.231 6.849 1.510 0.720 HOAD 3ZF 28 3ZF HOAE HOAE H 0 0 N N N -15.424 43.818 17.250 3.864 1.422 1.743 HOAE 3ZF 29 3ZF HAH HAH H 0 1 N N N -22.235 40.678 14.196 -0.264 -1.839 1.948 HAH 3ZF 30 3ZF HAHA HAHA H 0 0 N N N -21.488 40.482 12.574 -0.068 -0.159 2.543 HAHA 3ZF 31 3ZF HAI HAI H 0 1 N N N -20.137 40.273 14.968 2.135 -0.022 1.795 HAI 3ZF 32 3ZF HAIA HAIA H 0 0 N N N -19.377 40.680 13.392 2.071 -1.805 1.871 HAIA 3ZF 33 3ZF HAJ HAJ H 0 1 N N N -18.983 44.825 15.059 4.082 -1.323 1.068 HAJ 3ZF 34 3ZF HAJA HAJA H 0 0 N N N -19.006 44.321 16.783 4.954 -1.714 -0.433 HAJA 3ZF 35 3ZF HAK HAK H 0 1 N N N -20.524 44.166 13.781 0.114 -2.008 -0.845 HAK 3ZF 36 3ZF HAKA HAKA H 0 0 N N N -21.552 43.499 15.095 0.445 -0.412 -1.584 HAKA 3ZF 37 3ZF HAT HAT H 0 1 N N N -22.780 42.712 13.326 -0.394 0.776 0.342 HAT 3ZF 38 # 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 3ZF N1 C6 SING N N 1 3ZF N1 C2 SING N N 2 3ZF N2 C2 SING N N 3 3ZF C2 N3 DOUB N N 4 3ZF N2 HN2 SING N N 5 3ZF N2 HN2A SING N N 6 3ZF N3 C4 SING N N 7 3ZF N1 HN1 SING N N 8 3ZF C5 C4 DOUB Y N 9 3ZF C4 N9 SING Y N 10 3ZF C6 C5 SING N N 11 3ZF C5 N7 SING Y N 12 3ZF O6 C6 DOUB N N 13 3ZF N7 C8 DOUB Y N 14 3ZF C8 N9 SING Y N 15 3ZF C8 H8 SING N N 16 3ZF N9 CAT SING N N 17 3ZF CAO OAB DOUB N N 18 3ZF OAD PAW SING N N 19 3ZF OAD HOAD SING N N 20 3ZF PAW OAE SING N N 21 3ZF OAE HOAE SING N N 22 3ZF OAF PAW DOUB N N 23 3ZF CAT CAH SING N N 24 3ZF CAH CAI SING N N 25 3ZF CAH HAH SING N N 26 3ZF CAH HAHA SING N N 27 3ZF CAI NAU SING N N 28 3ZF CAI HAI SING N N 29 3ZF CAI HAIA SING N N 30 3ZF CAO CAJ SING N N 31 3ZF CAJ PAW SING N N 32 3ZF CAJ HAJ SING N N 33 3ZF CAJ HAJA SING N N 34 3ZF CAT CAK SING N N 35 3ZF CAK NAU SING N N 36 3ZF CAK HAK SING N N 37 3ZF CAK HAKA SING N N 38 3ZF NAU CAO SING N N 39 3ZF CAT HAT SING N N 40 # 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 3ZF SMILES ACDLabs 12.01 "O=C(N3CCC(n2cnc1c2N=C(N)NC1=O)C3)CP(=O)(O)O" 3ZF InChI InChI 1.03 "InChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1" 3ZF InChIKey InChI 1.03 DPSMTUGMQGDYNX-LURJTMIESA-N 3ZF SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@H]3CCN(C3)C(=O)C[P](O)(O)=O" 3ZF SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3CCN(C3)C(=O)C[P](O)(O)=O" 3ZF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1[C@H]3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)N" 3ZF SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C3CCN(C3)C(=O)CP(=O)(O)O)N=C(NC2=O)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 3ZF "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid" 3ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[(3S)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3ZF "Create component" 2014-12-16 RCSB 3ZF "Other modification" 2014-12-17 RCSB 3ZF "Initial release" 2014-12-24 RCSB #