data_GU7 # _chem_comp.id GU7 _chem_comp.name "2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETHYL]-1,7-DIHYDRO-PURIN-6-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-28 _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 268.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GU7 _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 1FXU _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 GU7 N9 N9 N 0 1 Y N N 71.357 46.923 50.445 2.322 -0.422 2.439 N9 GU7 1 GU7 C8 C8 C 0 1 Y N N 72.261 45.880 50.425 2.370 0.073 1.232 C8 GU7 2 GU7 N7 N7 N 0 1 Y N N 73.476 46.320 50.240 1.153 0.529 0.871 N7 GU7 3 GU7 C5 C5 C 0 1 Y N N 73.407 47.693 50.150 0.301 0.296 1.933 C5 GU7 4 GU7 C6 C6 C 0 1 Y N N 74.431 48.680 49.918 -1.061 0.534 2.178 C6 GU7 5 GU7 O6 O6 O 0 1 N N N 75.648 48.485 49.732 -1.764 1.064 1.335 O6 GU7 6 GU7 N1 N1 N 0 1 Y N N 73.918 49.995 49.890 -1.575 0.156 3.370 N1 GU7 7 GU7 C2 C2 C 0 1 Y N N 72.576 50.316 50.097 -0.778 -0.431 4.308 C2 GU7 8 GU7 N2 N2 N 0 1 N N N 72.242 51.637 50.142 -1.327 -0.799 5.511 N2 GU7 9 GU7 N3 N3 N 0 1 Y N N 71.610 49.384 50.351 0.495 -0.659 4.092 N3 GU7 10 GU7 C4 C4 C 0 1 Y N N 72.096 48.096 50.350 1.074 -0.314 2.926 C4 GU7 11 GU7 C10 C10 C 0 1 N N N 74.716 45.541 50.118 0.801 1.154 -0.405 C10 GU7 12 GU7 C11 C11 C 0 1 N N N 75.558 45.581 51.373 0.355 0.076 -1.395 C11 GU7 13 GU7 N12 N12 N 0 1 N N N 75.122 44.434 52.155 0.002 0.703 -2.676 N12 GU7 14 GU7 C13 C13 C 0 1 N N N 75.682 44.406 53.521 -0.414 -0.380 -3.576 C13 GU7 15 GU7 C14 C14 C 0 1 N N N 74.772 45.157 54.482 -1.447 0.152 -4.571 C14 GU7 16 GU7 O15 O15 O 0 1 N N N 73.438 45.049 54.064 -1.852 -0.902 -5.447 O15 GU7 17 GU7 C16 C16 C 0 1 N N N 75.709 42.980 54.041 0.803 -0.907 -4.338 C16 GU7 18 GU7 O17 O17 O 0 1 N N N 76.360 42.124 53.124 1.381 0.151 -5.103 O17 GU7 19 GU7 HC8 HC8 H 0 1 N N N 71.998 44.839 50.546 3.255 0.112 0.613 HC8 GU7 20 GU7 HN1 HN1 H 0 1 N N N 74.557 50.743 49.711 -2.514 0.311 3.562 HN1 GU7 21 GU7 HN21 1HN2 H 0 0 N N N 72.878 52.401 50.039 -0.774 -1.222 6.187 HN21 GU7 22 GU7 HN22 2HN2 H 0 0 N N N 71.257 51.717 50.295 -2.266 -0.634 5.687 HN22 GU7 23 GU7 H101 1H10 H 0 0 N N N 75.309 45.984 49.304 -0.011 1.864 -0.251 H101 GU7 24 GU7 H102 2H10 H 0 0 N N N 74.449 44.494 49.912 1.670 1.677 -0.805 H102 GU7 25 GU7 H111 1H11 H 0 0 N N N 75.433 46.525 51.923 1.168 -0.633 -1.550 H111 GU7 26 GU7 H112 2H11 H 0 0 N N N 76.629 45.509 51.132 -0.512 -0.447 -0.996 H112 GU7 27 GU7 H12 H12 H 0 1 N N N 74.125 44.467 52.228 -0.814 1.269 -2.506 H12 GU7 28 GU7 H13 H13 H 0 1 N N N 76.686 44.853 53.470 -0.855 -1.188 -2.992 H13 GU7 29 GU7 H141 1H14 H 0 0 N N N 75.061 46.218 54.497 -2.314 0.527 -4.029 H141 GU7 30 GU7 H142 2H14 H 0 0 N N N 74.873 44.727 55.489 -1.006 0.959 -5.155 H142 GU7 31 GU7 H15 H15 H 0 1 N N N 72.869 45.025 54.824 -2.501 -0.525 -6.056 H15 GU7 32 GU7 H161 1H16 H 0 0 N N N 74.674 42.633 54.175 1.539 -1.286 -3.629 H161 GU7 33 GU7 H162 2H16 H 0 0 N N N 76.250 42.958 54.999 0.494 -1.711 -5.005 H162 GU7 34 GU7 H17 H17 H 0 1 N N N 76.506 42.587 52.307 2.143 -0.222 -5.567 H17 GU7 35 # 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 GU7 N9 C8 DOUB Y N 1 GU7 N9 C4 SING Y N 2 GU7 C8 N7 SING Y N 3 GU7 C8 HC8 SING N N 4 GU7 N7 C5 SING Y N 5 GU7 N7 C10 SING N N 6 GU7 C5 C6 SING Y N 7 GU7 C5 C4 DOUB Y N 8 GU7 C6 O6 DOUB N N 9 GU7 C6 N1 SING Y N 10 GU7 N1 C2 SING Y N 11 GU7 N1 HN1 SING N N 12 GU7 C2 N2 SING N N 13 GU7 C2 N3 DOUB Y N 14 GU7 N2 HN21 SING N N 15 GU7 N2 HN22 SING N N 16 GU7 N3 C4 SING Y N 17 GU7 C10 C11 SING N N 18 GU7 C10 H101 SING N N 19 GU7 C10 H102 SING N N 20 GU7 C11 N12 SING N N 21 GU7 C11 H111 SING N N 22 GU7 C11 H112 SING N N 23 GU7 N12 C13 SING N N 24 GU7 N12 H12 SING N N 25 GU7 C13 C14 SING N N 26 GU7 C13 C16 SING N N 27 GU7 C13 H13 SING N N 28 GU7 C14 O15 SING N N 29 GU7 C14 H141 SING N N 30 GU7 C14 H142 SING N N 31 GU7 O15 H15 SING N N 32 GU7 C16 O17 SING N N 33 GU7 C16 H161 SING N N 34 GU7 C16 H162 SING N N 35 GU7 O17 H17 SING N N 36 # 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 GU7 SMILES ACDLabs 10.04 "O=C2c1c(ncn1CCNC(CO)CO)N=C(N2)N" GU7 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2ncn(CCNC(CO)CO)c2C(=O)N1" GU7 SMILES CACTVS 3.341 "NC1=Nc2ncn(CCNC(CO)CO)c2C(=O)N1" GU7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCNC(CO)CO)C(=O)NC(=N2)N" GU7 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1CCNC(CO)CO)C(=O)NC(=N2)N" GU7 InChI InChI 1.03 "InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)" GU7 InChIKey InChI 1.03 XYCDSKWPYZSIDU-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 GU7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-7-(2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}ethyl)-1,7-dihydro-6H-purin-6-one" GU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GU7 "Create component" 2000-09-28 RCSB GU7 "Modify descriptor" 2011-06-04 RCSB #