data_HA1 # _chem_comp.id HA1 _chem_comp.name "9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 F2 N5 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-17 _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 337.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HA1 _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 1V48 _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 HA1 N9 N9 N 0 1 Y N N 72.365 46.488 50.086 -1.209 0.547 -2.425 N9 HA1 1 HA1 C8 C8 C 0 1 Y N N 71.103 46.989 50.343 -2.365 0.033 -2.937 C8 HA1 2 HA1 N7 N7 N 0 1 Y N N 71.051 48.270 50.089 -2.134 -0.493 -4.104 N7 HA1 3 HA1 C5 C5 C 0 1 Y N N 72.295 48.654 49.653 -0.822 -0.349 -4.410 C5 HA1 4 HA1 C6 C6 C 0 1 N N N 72.805 49.945 49.238 -0.022 -0.718 -5.517 C6 HA1 5 HA1 O6 O6 O 0 1 N N N 72.175 51.016 49.191 -0.507 -1.301 -6.471 O6 HA1 6 HA1 N1 N1 N 0 1 N N N 74.180 49.912 48.854 1.291 -0.403 -5.492 N1 HA1 7 HA1 C2 C2 C 0 1 N N N 74.978 48.745 48.873 1.824 0.243 -4.417 C2 HA1 8 HA1 N2 N2 N 0 1 N N N 76.284 48.848 48.480 3.163 0.545 -4.418 N2 HA1 9 HA1 N3 N3 N 0 1 N N N 74.486 47.515 49.270 1.092 0.591 -3.383 N3 HA1 10 HA1 C4 C4 C 0 1 Y N N 73.145 47.550 49.644 -0.216 0.318 -3.339 C4 HA1 11 HA1 C10 C10 C 0 1 N N N 72.650 45.132 50.212 -1.058 1.223 -1.134 C10 HA1 12 HA1 C11 C11 C 0 1 N N N 73.407 44.840 51.534 -0.719 0.191 -0.055 C11 HA1 13 HA1 C12 C12 C 0 1 N N N 74.364 43.642 51.335 -0.562 0.897 1.292 C12 HA1 14 HA1 C13 C13 C 0 1 N N N 73.601 42.374 50.835 -0.224 -0.134 2.371 C13 HA1 15 HA1 C14 C14 C 0 1 N N N 74.471 41.099 50.988 -0.066 0.570 3.719 C14 HA1 16 HA1 F15 F15 F 0 1 N N N 74.494 40.740 52.283 0.964 1.513 3.635 F15 HA1 17 HA1 F16 F16 F 0 1 N N N 75.727 41.368 50.597 -1.262 1.216 4.051 F16 HA1 18 HA1 P P P 0 1 N N N 73.918 39.967 50.136 0.336 -0.657 5.004 P HA1 19 HA1 O2P O2P O 0 1 N N N 72.453 39.805 50.364 -0.849 -1.742 5.101 O2P HA1 20 HA1 O1P O1P O 0 1 N N N 74.170 40.264 48.697 0.489 0.024 6.309 O1P HA1 21 HA1 O3P O3P O 0 1 N N N 74.621 38.686 50.498 1.713 -1.400 4.623 O3P HA1 22 HA1 H8 H8 H 0 1 N N N 70.229 46.426 50.712 -3.326 0.059 -2.446 H8 HA1 23 HA1 HN1 HN1 H 0 1 N N N 74.621 50.779 48.546 1.860 -0.646 -6.240 HN1 HA1 24 HA1 HN21 1HN2 H 0 0 N N N 76.742 49.573 49.032 3.556 1.008 -3.662 HN21 HA1 25 HA1 HN22 2HN2 H 0 0 N N N 76.860 48.006 48.494 3.717 0.291 -5.173 HN22 HA1 26 HA1 H101 1H10 H 0 0 N N N 73.207 44.746 49.327 -0.255 1.957 -1.199 H101 HA1 27 HA1 H102 2H10 H 0 0 N N N 71.730 44.509 50.120 -1.990 1.726 -0.876 H102 HA1 28 HA1 H111 1H11 H 0 0 N N N 72.710 44.683 52.390 -1.522 -0.542 0.009 H111 HA1 29 HA1 H112 2H11 H 0 0 N N N 73.938 45.741 51.921 0.212 -0.311 -0.313 H112 HA1 30 HA1 H121 1H12 H 0 0 N N N 74.947 43.428 52.261 0.240 1.631 1.227 H121 HA1 31 HA1 H122 2H12 H 0 0 N N N 75.208 43.904 50.656 -1.494 1.399 1.550 H122 HA1 32 HA1 H131 1H13 H 0 0 N N N 73.239 42.500 49.788 -1.026 -0.868 2.436 H131 HA1 33 HA1 H132 2H13 H 0 0 N N N 72.616 42.261 51.344 0.708 -0.637 2.113 H132 HA1 34 HA1 H2P H2P H 0 1 N N N 72.108 39.098 49.832 -0.596 -2.371 5.790 H2P HA1 35 HA1 H3P H3P H 0 1 N N N 74.276 37.979 49.966 1.571 -1.831 3.769 H3P HA1 36 # 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 HA1 N9 C8 SING Y N 1 HA1 N9 C4 SING Y N 2 HA1 N9 C10 SING N N 3 HA1 C8 N7 DOUB Y N 4 HA1 C8 H8 SING N N 5 HA1 N7 C5 SING Y N 6 HA1 C5 C6 SING N N 7 HA1 C5 C4 DOUB Y N 8 HA1 C6 O6 DOUB N N 9 HA1 C6 N1 SING N N 10 HA1 N1 C2 SING N N 11 HA1 N1 HN1 SING N N 12 HA1 C2 N2 SING N N 13 HA1 C2 N3 DOUB N N 14 HA1 N2 HN21 SING N N 15 HA1 N2 HN22 SING N N 16 HA1 N3 C4 SING N N 17 HA1 C10 C11 SING N N 18 HA1 C10 H101 SING N N 19 HA1 C10 H102 SING N N 20 HA1 C11 C12 SING N N 21 HA1 C11 H111 SING N N 22 HA1 C11 H112 SING N N 23 HA1 C12 C13 SING N N 24 HA1 C12 H121 SING N N 25 HA1 C12 H122 SING N N 26 HA1 C13 C14 SING N N 27 HA1 C13 H131 SING N N 28 HA1 C13 H132 SING N N 29 HA1 C14 F15 SING N N 30 HA1 C14 F16 SING N N 31 HA1 C14 P SING N N 32 HA1 P O2P SING N N 33 HA1 P O1P DOUB N N 34 HA1 P O3P SING N N 35 HA1 O2P H2P SING N N 36 HA1 O3P H3P SING N N 37 # 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 HA1 SMILES ACDLabs 10.04 "FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=O)c2nc1)N" HA1 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1" HA1 SMILES CACTVS 3.341 "NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1" HA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N" HA1 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N" HA1 InChI InChI 1.03 "InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)" HA1 InChIKey InChI 1.03 JANQQPWTLXUSCD-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 HA1 "SYSTEMATIC NAME" ACDLabs 10.04 "[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid" HA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoro-pentyl]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 HA1 "Create component" 2003-11-17 RCSB HA1 "Modify descriptor" 2011-06-04 RCSB #