data_G38 # _chem_comp.id G38 _chem_comp.name "3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H15 N6 O6 P" _chem_comp.mon_nstd_parent_comp_id DG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1998-01-28 _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 346.236 _chem_comp.one_letter_code G _chem_comp.three_letter_code G38 _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 363D _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 G38 PA PA P 0 1 N N N 0.689 17.246 59.031 -0.797 0.293 -4.959 PA G38 1 G38 O1A O1A O 0 1 N N N -0.180 18.142 58.200 -1.559 -0.963 -4.785 O1A G38 2 G38 O2A O2A O 0 1 N N N 1.092 15.919 58.496 0.418 0.045 -5.985 O2A G38 3 G38 O3P O3P O 0 1 N Y N -0.094 17.061 60.434 -1.769 1.434 -5.546 O3P G38 4 G38 "O5'" O5* O 0 1 N N N 2.038 18.011 59.396 -0.210 0.767 -3.537 "O5'" G38 5 G38 "C5'" C5* C 0 1 N N N 2.014 19.385 59.799 0.640 -0.281 -3.070 "C5'" G38 6 G38 "C4'" C4* C 0 1 N N S 3.416 19.872 60.095 1.233 0.107 -1.715 "C4'" G38 7 G38 "O4'" O4* O 0 1 N N N 3.921 19.296 61.323 0.181 0.291 -0.739 "O4'" G38 8 G38 "C3'" C3* C 0 1 N N S 4.510 19.581 59.064 2.096 -1.041 -1.148 "C3'" G38 9 G38 "C2'" C2* C 0 1 N N N 5.735 19.822 59.922 1.822 -1.007 0.371 "C2'" G38 10 G38 "C1'" C1* C 0 1 N N R 5.329 19.096 61.201 0.825 0.160 0.546 "C1'" G38 11 G38 N9 N9 N 0 1 Y N N 5.570 17.657 61.155 -0.160 -0.161 1.581 N9 G38 12 G38 C8 C8 C 0 1 Y N N 4.663 16.667 60.858 -1.358 -0.785 1.389 C8 G38 13 G38 N7 N7 N 0 1 Y N N 5.179 15.476 60.915 -1.978 -0.910 2.526 N7 G38 14 G38 C5 C5 C 0 1 Y N N 6.503 15.692 61.272 -1.217 -0.377 3.513 C5 G38 15 G38 C6 C6 C 0 1 N N N 7.553 14.767 61.522 -1.376 -0.233 4.911 C6 G38 16 G38 O6 O6 O 0 1 N N N 7.507 13.542 61.523 -2.379 -0.641 5.471 O6 G38 17 G38 N1 N1 N 0 1 N N N 8.740 15.413 61.826 -0.388 0.366 5.611 N1 G38 18 G38 C2 C2 C 0 1 N N N 8.895 16.778 61.919 0.729 0.818 4.975 C2 G38 19 G38 N2 N2 N 0 1 N N N 10.104 17.216 62.214 1.716 1.424 5.711 N2 G38 20 G38 N3 N3 N 0 1 N N N 7.926 17.646 61.734 0.889 0.690 3.676 N3 G38 21 G38 C4 C4 C 0 1 Y N N 6.763 17.034 61.408 -0.044 0.102 2.919 C4 G38 22 G38 N N N 0 1 N N N 4.450 20.513 57.960 3.519 -0.797 -1.419 N G38 23 G38 H2A H2A H 0 1 N N N 1.178 15.971 57.551 0.888 0.886 -6.071 H2A G38 24 G38 H3P H3P H 0 1 N N N 0.534 17.025 61.146 -2.098 1.111 -6.396 H3P G38 25 G38 "H5'1" 1H5* H 0 0 N N N 1.585 19.992 58.988 1.445 -0.441 -3.787 "H5'1" G38 26 G38 "H5'2" 2H5* H 0 0 N N N 1.403 19.480 60.709 0.061 -1.198 -2.964 "H5'2" G38 27 G38 "H4'" H4* H 0 1 N N N 3.252 20.959 60.119 1.827 1.016 -1.808 "H4'" G38 28 G38 "H3'" H3* H 0 1 N N N 4.457 18.590 58.589 1.786 -1.996 -1.571 "H3'" G38 29 G38 "H2'1" 1H2* H 0 0 N N N 6.651 19.408 59.475 1.373 -1.944 0.699 "H2'1" G38 30 G38 "H2'2" 2H2* H 0 0 N N N 5.989 20.883 60.063 2.742 -0.809 0.921 "H2'2" G38 31 G38 "H1'" H1* H 0 1 N N N 5.922 19.491 62.039 1.355 1.077 0.800 "H1'" G38 32 G38 H8 H8 H 0 1 N N N 3.631 16.859 60.604 -1.736 -1.124 0.436 H8 G38 33 G38 HN3 3HN H 0 1 N N N 9.546 14.845 61.991 -0.474 0.477 6.571 HN3 G38 34 G38 H2N1 1H2N H 0 0 N N N 10.098 18.215 62.255 2.517 1.751 5.272 H2N1 G38 35 G38 H2N2 2H2N H 0 0 N N N 10.904 16.638 62.373 1.612 1.526 6.670 H2N2 G38 36 G38 HN1 1HN H 0 1 N N N 4.436 21.448 58.313 4.029 -1.560 -1.000 HN1 G38 37 G38 HN2 2HN H 0 1 N N N 5.252 20.389 57.376 3.643 -0.880 -2.417 HN2 G38 38 # 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 G38 PA O1A DOUB N N 1 G38 PA O2A SING N N 2 G38 PA O3P SING N N 3 G38 PA "O5'" SING N N 4 G38 O2A H2A SING N N 5 G38 O3P H3P SING N N 6 G38 "O5'" "C5'" SING N N 7 G38 "C5'" "C4'" SING N N 8 G38 "C5'" "H5'1" SING N N 9 G38 "C5'" "H5'2" SING N N 10 G38 "C4'" "O4'" SING N N 11 G38 "C4'" "C3'" SING N N 12 G38 "C4'" "H4'" SING N N 13 G38 "O4'" "C1'" SING N N 14 G38 "C3'" "C2'" SING N N 15 G38 "C3'" N SING N N 16 G38 "C3'" "H3'" SING N N 17 G38 "C2'" "C1'" SING N N 18 G38 "C2'" "H2'1" SING N N 19 G38 "C2'" "H2'2" SING N N 20 G38 "C1'" N9 SING N N 21 G38 "C1'" "H1'" SING N N 22 G38 N9 C8 SING Y N 23 G38 N9 C4 SING Y N 24 G38 C8 N7 DOUB Y N 25 G38 C8 H8 SING N N 26 G38 N7 C5 SING Y N 27 G38 C5 C6 SING N N 28 G38 C5 C4 DOUB Y N 29 G38 C6 O6 DOUB N N 30 G38 C6 N1 SING N N 31 G38 N1 C2 SING N N 32 G38 N1 HN3 SING N N 33 G38 C2 N2 SING N N 34 G38 C2 N3 DOUB N N 35 G38 N2 H2N1 SING N N 36 G38 N2 H2N2 SING N N 37 G38 N3 C4 SING N N 38 G38 N HN1 SING N N 39 G38 N HN2 SING N N 40 # 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 G38 SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(N)C3)COP(=O)(O)O" G38 SMILES_CANONICAL CACTVS 3.341 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N" G38 SMILES CACTVS 3.341 "N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N" G38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)N)N=C(NC2=O)N" G38 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)N)N=C(NC2=O)N" G38 InChI InChI 1.03 "InChI=1S/C10H15N6O6P/c11-4-1-6(22-5(4)2-21-23(18,19)20)16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2,11H2,(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6+/m0/s1" G38 InChIKey InChI 1.03 NXFVSUMASOHYEH-KVQBGUIXSA-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 G38 "SYSTEMATIC NAME" ACDLabs 10.04 ;3'-amino-2',3'-dideoxyguanosine 5'-(dihydrogen phosphate) ; G38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen 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 G38 "Create component" 1998-01-28 RCSB G38 "Modify descriptor" 2011-06-04 RCSB #