data_2PH # _chem_comp.id 2PH _chem_comp.name "[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N5 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 355.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PH _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 1AJ2 _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 2PH N1 N1 N 0 1 N N N 41.348 3.414 6.774 -0.005 -0.037 1.821 N1 2PH 1 2PH C2 C2 C 0 1 N N N 42.005 4.532 6.941 1.182 -0.172 1.341 C2 2PH 2 2PH C3 C3 C 0 1 N N N 42.632 4.963 8.201 2.382 -0.319 2.240 C3 2PH 3 2PH N4 N4 N 0 1 N N N 42.341 4.047 9.270 2.104 0.336 3.527 N4 2PH 4 2PH N5 N5 N 0 1 Y N N 41.356 1.975 10.177 0.610 0.224 5.364 N5 2PH 5 2PH C6 C6 C 0 1 Y N N 40.776 0.807 9.905 -0.611 0.103 5.846 C6 2PH 6 2PH N6 N6 N 0 1 N N N 40.537 -0.098 10.901 -0.799 0.143 7.201 N6 2PH 7 2PH N7 N7 N 0 1 Y N N 40.356 0.462 8.606 -1.689 -0.065 5.033 N7 2PH 8 2PH C8 C8 C 0 1 Y N N 40.579 1.300 7.525 -1.535 -0.109 3.691 C8 2PH 9 2PH O8 O8 O 0 1 N N N 40.344 0.933 6.366 -2.498 -0.257 2.956 O8 2PH 10 2PH C9 C9 C 0 1 Y N N 41.147 2.525 7.808 -0.235 0.013 3.163 C9 2PH 11 2PH C10 C10 C 0 1 Y N N 41.591 2.845 9.152 0.833 0.190 4.052 C10 2PH 12 2PH C11 C11 C 0 1 N N N 42.124 5.453 5.812 1.375 -0.183 -0.153 C11 2PH 13 2PH O4 O4 O 0 1 N N N 43.043 6.483 6.205 0.109 -0.030 -0.798 O4 2PH 14 2PH P1 P1 P 0 1 N N R 43.170 7.860 5.435 0.389 -0.050 -2.383 P1 2PH 15 2PH O1P O1P O 0 1 N N N 44.359 8.569 6.027 1.297 1.062 -2.738 O1P 2PH 16 2PH O2P O2P O 0 1 N N N 43.087 7.532 3.988 1.073 -1.450 -2.790 O2P 2PH 17 2PH O3P O3P O 0 1 N N N 41.870 8.603 5.889 -1.001 0.117 -3.176 O3P 2PH 18 2PH P2 P2 P 0 1 N N N 40.524 8.824 6.576 -0.648 0.088 -4.747 P2 2PH 19 2PH O4P O4P O 0 1 N N N 39.951 10.140 6.265 -0.003 -1.200 -5.084 O4P 2PH 20 2PH O5P O5P O 0 1 N N N 40.760 8.879 8.094 -2.000 0.252 -5.604 O5P 2PH 21 2PH O6P O6P O 0 1 N N N 39.551 7.733 6.327 0.357 1.297 -5.093 O6P 2PH 22 2PH H31 1H3 H 0 1 N N N 43.729 5.115 8.080 2.585 -1.377 2.406 H31 2PH 23 2PH H32 2H3 H 0 1 N N N 42.342 6.006 8.466 3.248 0.149 1.771 H32 2PH 24 2PH HN4 HN4 H 0 1 N N N 41.896 4.594 10.007 2.785 0.850 3.989 HN4 2PH 25 2PH HN61 1HN6 H 0 0 N N N 40.092 -0.992 10.692 -0.039 0.259 7.793 HN61 2PH 26 2PH HN62 2HN6 H 0 0 N N N 39.995 0.365 11.630 -1.692 0.059 7.570 HN62 2PH 27 2PH HN7 HN7 H 0 1 N N N 39.875 -0.422 8.443 -2.575 -0.148 5.419 HN7 2PH 28 2PH H111 1H11 H 0 0 N N N 42.414 4.946 4.862 2.031 0.638 -0.440 H111 2PH 29 2PH H112 2H11 H 0 0 N N N 41.141 5.851 5.466 1.825 -1.129 -0.454 H112 2PH 30 2PH HOP2 2HOP H 0 0 N N N 43.163 8.358 3.525 0.450 -2.148 -2.542 HOP2 2PH 31 2PH HOP5 5HOP H 0 0 N N N 39.922 9.016 8.521 -1.745 0.230 -6.537 HOP5 2PH 32 2PH HOP6 6HOP H 0 0 N N N 38.713 7.870 6.754 -0.100 2.116 -4.859 HOP6 2PH 33 # 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 2PH N1 C2 DOUB N N 1 2PH N1 C9 SING N N 2 2PH C2 C3 SING N N 3 2PH C2 C11 SING N N 4 2PH C3 N4 SING N N 5 2PH C3 H31 SING N N 6 2PH C3 H32 SING N N 7 2PH N4 C10 SING N N 8 2PH N4 HN4 SING N N 9 2PH N5 C6 DOUB Y N 10 2PH N5 C10 SING Y N 11 2PH C6 N6 SING N N 12 2PH C6 N7 SING Y N 13 2PH N6 HN61 SING N N 14 2PH N6 HN62 SING N N 15 2PH N7 C8 SING Y N 16 2PH N7 HN7 SING N N 17 2PH C8 O8 DOUB N N 18 2PH C8 C9 SING Y N 19 2PH C9 C10 DOUB Y N 20 2PH C11 O4 SING N N 21 2PH C11 H111 SING N N 22 2PH C11 H112 SING N N 23 2PH O4 P1 SING N N 24 2PH P1 O1P DOUB N N 25 2PH P1 O2P SING N N 26 2PH P1 O3P SING N N 27 2PH O2P HOP2 SING N N 28 2PH O3P P2 SING N N 29 2PH P2 O4P DOUB N N 30 2PH P2 O5P SING N N 31 2PH P2 O6P SING N N 32 2PH O5P HOP5 SING N N 33 2PH O6P HOP6 SING N N 34 # 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 2PH SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCC1=NC=2C(=O)NC(=NC=2NC1)N" 2PH SMILES_CANONICAL CACTVS 3.341 "NC1=NC2=C(N=C(CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1" 2PH SMILES CACTVS 3.341 "NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)=O)C(=O)N1" 2PH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O" 2PH SMILES "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O" 2PH InChI InChI 1.03 "InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" 2PH InChIKey InChI 1.03 FCQGJGLSOWZZON-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 2PH "SYSTEMATIC NAME" ACDLabs 10.04 "(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate" 2PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PH "Create component" 1999-07-08 RCSB 2PH "Modify descriptor" 2011-06-04 RCSB #