data_AT7 # _chem_comp.id AT7 _chem_comp.name "2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N8 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-06-10 _chem_comp.pdbx_modified_date 2012-04-06 _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 373.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AT7 _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 3S8U _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 AT7 P P P 0 1 N N N -12.713 64.966 -11.940 4.976 -1.011 0.055 P AT7 1 AT7 N1 N1 N 0 1 Y N N -15.742 58.237 -16.603 -5.599 -1.094 -0.463 N1 AT7 2 AT7 C2 C2 C 0 1 Y N N -15.079 58.912 -17.616 -5.081 -0.023 -1.038 C2 AT7 3 AT7 N3 N3 N 0 1 Y N N -14.348 60.033 -17.468 -3.792 0.239 -1.011 N3 AT7 4 AT7 C4 C4 C 0 1 Y N N -14.268 60.497 -16.160 -2.947 -0.580 -0.393 C4 AT7 5 AT7 C5 C5 C 0 1 Y N N -14.880 59.862 -15.109 -3.449 -1.733 0.235 C5 AT7 6 AT7 C6 C6 C 0 1 Y N N -15.632 58.677 -15.354 -4.833 -1.969 0.179 C6 AT7 7 AT7 N6 N6 N 0 1 N N N -16.278 58.030 -14.288 -5.385 -3.088 0.778 N6 AT7 8 AT7 N7 N7 N 0 1 Y N N -14.581 60.634 -13.989 -2.393 -2.383 0.780 N7 AT7 9 AT7 C8 C8 C 0 1 Y N N -13.800 61.621 -14.334 -1.301 -1.718 0.534 C8 AT7 10 AT7 N9 N9 N 0 1 Y N N -13.586 61.540 -15.693 -1.590 -0.598 -0.187 N9 AT7 11 AT7 "C1'" "C1'" C 0 1 N N R -12.765 62.450 -16.553 -0.629 0.403 -0.657 "C1'" AT7 12 AT7 "C2'" "C2'" C 0 1 N N R -13.528 63.550 -17.229 -0.541 1.586 0.341 "C2'" AT7 13 AT7 "C3'" "C3'" C 0 1 N N S -13.536 64.574 -16.232 0.872 2.148 0.054 "C3'" AT7 14 AT7 "N3'" "N3'" N 0 1 N N N -12.775 63.916 -18.436 -1.571 2.588 0.056 "N3'" AT7 15 AT7 "O3'" "O3'" O 0 1 N N N -13.784 65.901 -16.757 0.795 3.269 -0.829 "O3'" AT7 16 AT7 "C4'" "C4'" C 0 1 N N R -12.139 64.486 -15.738 1.613 0.979 -0.623 "C4'" AT7 17 AT7 "N4'" "N4'" N 1 1 N N N -13.216 64.581 -19.330 -1.700 3.471 0.739 "N4'" AT7 18 AT7 "O4'" "O4'" O 0 1 N N N -11.912 63.147 -15.634 0.709 -0.138 -0.657 "O4'" AT7 19 AT7 "C5'" "C5'" C 0 1 N N N -11.991 65.133 -14.432 2.860 0.615 0.186 "C5'" AT7 20 AT7 "N5'" "N5'" N 0 1 N N N -13.637 65.125 -20.244 -1.829 4.354 1.423 "N5'" AT7 21 AT7 "O5'" "O5'" O 0 1 N N N -12.856 64.590 -13.400 3.602 -0.390 -0.508 "O5'" AT7 22 AT7 H2 H2 H 0 1 N N N -15.156 58.502 -18.612 -5.741 0.662 -1.549 H2 AT7 23 AT7 H61 H61 H 0 1 N N N -16.789 57.244 -14.635 -6.342 -3.240 0.733 H61 AT7 24 AT7 H62 H62 H 0 1 N N N -15.597 57.718 -13.625 -4.815 -3.720 1.244 H62 AT7 25 AT7 H8 H8 H 0 1 N N N -13.393 62.370 -13.671 -0.312 -2.011 0.853 H8 AT7 26 AT7 "H1'" "H1'" H 0 1 N N N -12.295 61.829 -17.330 -0.902 0.759 -1.651 "H1'" AT7 27 AT7 "H2'" "H2'" H 0 1 N N N -14.551 63.316 -17.558 -0.618 1.233 1.370 "H2'" AT7 28 AT7 "H3'" "H3'" H 0 1 N N N -14.331 64.430 -15.486 1.367 2.429 0.983 "H3'" AT7 29 AT7 "HO3'" "HO3'" H 0 0 N N N -13.776 66.530 -16.045 1.652 3.661 -1.044 "HO3'" AT7 30 AT7 "H4'" "H4'" H 0 1 N N N -11.429 64.994 -16.407 1.897 1.257 -1.638 "H4'" AT7 31 AT7 "H5'" "H5'1" H 0 1 N N N -10.949 65.002 -14.105 3.481 1.501 0.315 "H5'" AT7 32 AT7 "H5''" "H5'2" H 0 0 N N N -12.234 66.199 -14.552 2.561 0.235 1.163 "H5''" AT7 33 AT7 "HN5'" "HN5'" H 0 0 N N N -13.759 64.510 -21.023 -2.436 4.299 2.177 "HN5'" AT7 34 AT7 OP1 O1P O 0 1 N N N -12.630 63.698 -11.094 5.936 0.082 0.329 OP1 AT7 35 AT7 OP2 O2P O 0 1 N N N -11.434 65.795 -11.748 4.681 -1.820 1.415 OP2 AT7 36 AT7 OP3 O3P O 0 1 N Y N -14.076 65.894 -11.451 5.601 -2.012 -1.040 OP3 AT7 37 AT7 HOP2 HOP2 H 0 0 N N N -10.854 65.348 -11.142 4.059 -2.553 1.310 HOP2 AT7 38 AT7 HOP3 HOP3 H 0 0 N Y N -14.527 65.447 -10.744 6.433 -2.424 -0.767 HOP3 AT7 39 # 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 AT7 P "O5'" SING N N 1 AT7 N1 C2 DOUB Y N 2 AT7 N1 C6 SING Y N 3 AT7 C2 N3 SING Y N 4 AT7 C2 H2 SING N N 5 AT7 N3 C4 DOUB Y N 6 AT7 C4 C5 SING Y N 7 AT7 C4 N9 SING Y N 8 AT7 C5 C6 DOUB Y N 9 AT7 C5 N7 SING Y N 10 AT7 C6 N6 SING N N 11 AT7 N6 H61 SING N N 12 AT7 N6 H62 SING N N 13 AT7 N7 C8 DOUB Y N 14 AT7 C8 N9 SING Y N 15 AT7 C8 H8 SING N N 16 AT7 N9 "C1'" SING N N 17 AT7 "C1'" "C2'" SING N N 18 AT7 "C1'" "O4'" SING N N 19 AT7 "C1'" "H1'" SING N N 20 AT7 "C2'" "C3'" SING N N 21 AT7 "C2'" "N3'" SING N N 22 AT7 "C2'" "H2'" SING N N 23 AT7 "C3'" "O3'" SING N N 24 AT7 "C3'" "C4'" SING N N 25 AT7 "C3'" "H3'" SING N N 26 AT7 "N3'" "N4'" DOUB N N 27 AT7 "O3'" "HO3'" SING N N 28 AT7 "C4'" "O4'" SING N N 29 AT7 "C4'" "C5'" SING N N 30 AT7 "C4'" "H4'" SING N N 31 AT7 "N4'" "N5'" DOUB N N 32 AT7 "C5'" "O5'" SING N N 33 AT7 "C5'" "H5'" SING N N 34 AT7 "C5'" "H5''" SING N N 35 AT7 "N5'" "HN5'" SING N N 36 AT7 P OP1 DOUB N N 37 AT7 P OP2 SING N N 38 AT7 P OP3 SING N N 39 AT7 OP2 HOP2 SING N N 40 AT7 OP3 HOP3 SING N N 41 # 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 AT7 SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N+]=[N@H])C3O" AT7 InChI InChI 1.03 "InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1" AT7 InChIKey InChI 1.03 YGVUMZRSEUFODO-QYYRPYCUSA-O AT7 SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N" AT7 SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+]=N" AT7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N=[N+]=N)N" AT7 SMILES "OpenEye OEToolkits" 1.7.2 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)N=[N+]=N)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 AT7 "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yladenosine 5'-(dihydrogen phosphate) ; AT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]imino-azanylidene-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AT7 "Create component" 2011-06-10 RCSB #