data_6RH # _chem_comp.id 6RH _chem_comp.name "4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N4 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9-(4-(phosphonobutil)hypoxanthine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 272.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5KAP _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 6RH C11 C1 C 0 1 N N N -20.269 63.341 4.122 -0.297 -0.824 -1.015 C11 564 1 6RH C13 C2 C 0 1 N N N -18.047 63.094 5.341 2.071 -0.343 -0.378 C13 564 2 6RH C14 C3 C 0 1 N N N -17.330 64.423 5.109 3.006 0.011 0.780 C14 564 3 6RH C12 C4 C 0 1 N N N -19.558 63.275 5.473 0.638 -0.470 0.144 C12 564 4 6RH O01 O1 O 0 1 N N N -25.809 65.066 5.444 -5.891 -0.137 0.834 O01 564 5 6RH C02 C5 C 0 1 N N N -24.951 64.253 5.533 -4.847 0.325 0.406 C02 564 6 6RH N03 N1 N 0 1 N N N -25.182 63.047 6.274 -4.720 1.651 0.173 N03 564 7 6RH C04 C6 C 0 1 N N N -24.129 62.057 6.378 -3.554 2.155 -0.304 C04 564 8 6RH N05 N2 N 0 1 N N N -22.834 62.288 5.729 -2.521 1.399 -0.554 N05 564 9 6RH C06 C7 C 0 1 Y N N -22.598 63.538 4.960 -2.564 0.075 -0.350 C06 564 10 6RH C07 C8 C 0 1 Y N N -23.600 64.488 4.857 -3.733 -0.511 0.146 C07 564 11 6RH N08 N3 N 0 1 Y N N -23.109 65.491 4.119 -3.503 -1.840 0.254 N08 564 12 6RH C09 C9 C 0 1 Y N N -21.866 65.193 3.774 -2.289 -2.100 -0.137 C09 564 13 6RH N10 N4 N 0 1 Y N N -21.548 64.012 4.278 -1.669 -0.947 -0.515 N10 564 14 6RH P15 P1 P 0 1 N N N -16.186 64.840 6.517 4.713 0.163 0.158 P15 564 15 6RH O16 O2 O 0 1 N N N -15.031 65.664 6.001 5.093 -1.080 -0.549 O16 564 16 6RH O17 O3 O 0 1 N N N -15.664 63.567 7.137 4.804 1.408 -0.859 O17 564 17 6RH O18 O4 O 0 1 N N N -16.941 65.634 7.557 5.715 0.406 1.395 O18 564 18 6RH H1 H1 H 0 1 N N N -20.434 62.321 3.745 -0.254 -0.039 -1.769 H1 564 19 6RH H2 H2 H 0 1 N N N -19.647 63.900 3.408 0.014 -1.770 -1.457 H2 564 20 6RH H3 H3 H 0 1 N N N -17.842 62.427 4.491 2.114 0.443 -1.133 H3 564 21 6RH H4 H4 H 0 1 N N N -17.662 62.639 6.265 2.382 -1.289 -0.821 H4 564 22 6RH H5 H5 H 0 1 N N N -16.744 64.355 4.181 2.694 0.957 1.222 H5 564 23 6RH H6 H6 H 0 1 N N N -18.081 65.221 5.011 2.963 -0.774 1.535 H6 564 24 6RH H7 H7 H 0 1 N N N -19.753 64.210 6.018 0.327 0.476 0.586 H7 564 25 6RH H8 H8 H 0 1 N N N -19.965 62.426 6.043 0.595 -1.256 0.898 H8 564 26 6RH H9 H9 H 0 1 N N N -24.298 61.147 6.935 -3.478 3.217 -0.482 H9 564 27 6RH H11 H11 H 0 1 N N N -21.216 65.815 3.177 -1.839 -3.082 -0.155 H11 564 28 6RH H12 H12 H 0 1 N N N -14.716 63.549 7.074 4.568 2.258 -0.462 H12 564 29 6RH H13 H13 H 0 1 N N N -16.530 66.484 7.667 6.642 0.496 1.137 H13 564 30 6RH H14 H14 H 0 1 N N N -26.065 62.890 6.716 -5.466 2.245 0.347 H14 564 31 # # 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 6RH C09 N08 DOUB Y N 1 6RH C09 N10 SING Y N 2 6RH N08 C07 SING Y N 3 6RH C11 N10 SING N N 4 6RH C11 C12 SING N N 5 6RH N10 C06 SING Y N 6 6RH C07 C06 DOUB Y N 7 6RH C07 C02 SING N N 8 6RH C06 N05 SING N N 9 6RH C14 C13 SING N N 10 6RH C14 P15 SING N N 11 6RH C13 C12 SING N N 12 6RH O01 C02 DOUB N N 13 6RH C02 N03 SING N N 14 6RH N05 C04 DOUB N N 15 6RH O16 P15 DOUB N N 16 6RH N03 C04 SING N N 17 6RH P15 O17 SING N N 18 6RH P15 O18 SING N N 19 6RH C11 H1 SING N N 20 6RH C11 H2 SING N N 21 6RH C13 H3 SING N N 22 6RH C13 H4 SING N N 23 6RH C14 H5 SING N N 24 6RH C14 H6 SING N N 25 6RH C12 H7 SING N N 26 6RH C12 H8 SING N N 27 6RH C04 H9 SING N N 28 6RH C09 H11 SING N N 29 6RH O17 H12 SING N N 30 6RH O18 H13 SING N N 31 6RH N03 H14 SING N N 32 # # 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 6RH InChI InChI 1.03 "InChI=1S/C9H13N4O4P/c14-9-7-8(10-5-11-9)13(6-12-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)" 6RH InChIKey InChI 1.03 SXKIHSHTTWSCGF-UHFFFAOYSA-N 6RH SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12" 6RH SMILES CACTVS 3.385 "O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12" 6RH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O" 6RH SMILES "OpenEye OEToolkits" 2.0.5 "c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O" # _pdbx_chem_comp_identifier.comp_id 6RH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic 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 6RH "Create component" 2016-06-02 RCSB 6RH "Initial release" 2016-11-09 RCSB 6RH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6RH _pdbx_chem_comp_synonyms.name "9-(4-(phosphonobutil)hypoxanthine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##