data_DIH # _chem_comp.id DIH _chem_comp.name "7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-11-05 _chem_comp.pdbx_modified_date 2018-12-05 _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 265.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DIH _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 1N3I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DIH "O5'" O1 O 0 1 N N N 54.786 13.576 44.032 5.910 -0.297 -0.590 "O5'" DIH 1 DIH "C5'" C1 C 0 1 N N N 54.963 14.914 44.471 4.970 -0.677 0.417 "C5'" DIH 2 DIH "C4'" C2 C 0 1 N N R 56.246 15.618 44.734 3.554 -0.614 -0.159 "C4'" DIH 3 DIH "C6'" C3 C 0 1 N N N 57.046 15.634 43.503 2.509 -1.020 0.911 "C6'" DIH 4 DIH "C3'" C4 C 0 1 N N R 56.071 17.032 45.172 3.161 0.844 -0.489 "C3'" DIH 5 DIH "O3'" O2 O 0 1 N N N 56.905 17.466 46.228 3.299 1.089 -1.890 "O3'" DIH 6 DIH "C2'" C5 C 0 1 N N N 56.212 17.632 43.827 1.685 0.969 -0.067 "C2'" DIH 7 DIH "N1'" N1 N 1 1 N N N 57.355 17.020 43.210 1.266 -0.355 0.442 "N1'" DIH 8 DIH C10 C6 C 0 1 N N N 57.511 17.229 41.789 0.326 -0.194 1.559 C10 DIH 9 DIH C9 C7 C 0 1 Y N N 56.642 16.797 40.666 -0.974 0.369 1.044 C9 DIH 10 DIH C8 C8 C 0 1 Y N N 56.744 15.687 39.837 -1.363 1.659 1.112 C8 DIH 11 DIH N7 N2 N 0 1 Y N N 55.807 15.580 38.925 -2.593 1.791 0.545 N7 DIH 12 DIH C5 C9 C 0 1 Y N N 54.998 16.689 39.129 -3.011 0.559 0.100 C5 DIH 13 DIH C6 C10 C 0 1 N N N 53.786 17.131 38.430 -4.170 0.090 -0.552 C6 DIH 14 DIH O6 O3 O 0 1 N N N 53.238 16.570 37.484 -5.077 0.854 -0.838 O6 DIH 15 DIH N1 N3 N 0 1 N N N 53.217 18.351 38.936 -4.252 -1.224 -0.852 N1 DIH 16 DIH C2 C11 C 0 1 N N N 53.753 19.104 40.030 -3.240 -2.071 -0.531 C2 DIH 17 DIH N3 N4 N 0 1 N N N 54.902 18.686 40.695 -2.160 -1.662 0.071 N3 DIH 18 DIH C4 C12 C 0 1 Y N N 55.490 17.466 40.207 -1.997 -0.358 0.400 C4 DIH 19 DIH H1 H1 H 0 1 N N N 53.858 13.390 43.947 6.831 -0.313 -0.294 H1 DIH 20 DIH H2 H2 H 0 1 N N N 54.456 15.528 43.712 5.183 -1.693 0.748 H2 DIH 21 DIH H3 H3 H 0 1 N N N 54.410 14.974 45.420 5.049 0.006 1.263 H3 DIH 22 DIH H4 H4 H 0 1 N N N 56.797 15.072 45.514 3.470 -1.246 -1.043 H4 DIH 23 DIH H5 H5 H 0 1 N N N 56.472 15.193 42.675 2.381 -2.103 0.933 H5 DIH 24 DIH H6 H6 H 0 1 N N N 57.975 15.064 43.650 2.800 -0.649 1.894 H6 DIH 25 DIH H7 H7 H 0 1 N N N 55.023 17.154 45.483 3.779 1.540 0.078 H7 DIH 26 DIH H8 H8 H 0 1 N N N 56.690 16.986 47.019 3.066 1.989 -2.157 H8 DIH 27 DIH H9 H9 H 0 1 N N N 56.365 18.718 43.912 1.586 1.717 0.719 H9 DIH 28 DIH H10 H10 H 0 1 N N N 55.310 17.435 43.229 1.076 1.249 -0.926 H10 DIH 29 DIH H11 H11 H 0 1 N N N 58.190 17.291 43.689 0.841 -0.894 -0.297 H11 DIH 30 DIH H12 H12 H 0 1 N N N 58.491 16.787 41.557 0.144 -1.163 2.024 H12 DIH 31 DIH H13 H13 H 0 1 N N N 57.567 18.322 41.682 0.751 0.488 2.296 H13 DIH 32 DIH H14 H14 H 0 1 N N N 57.539 14.963 39.936 -0.788 2.462 1.549 H14 DIH 33 DIH H15 H15 H 0 1 N N N 55.700 14.861 38.238 -3.095 2.618 0.471 H15 DIH 34 DIH H16 H16 H 0 1 N N N 52.390 18.698 38.493 -5.041 -1.567 -1.300 H16 DIH 35 DIH H17 H17 H 0 1 N N N 53.258 20.011 40.344 -3.333 -3.117 -0.783 H17 DIH 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 DIH O6 C6 DOUB N N 1 DIH C6 N1 SING N N 2 DIH C6 C5 SING N N 3 DIH N7 C5 SING Y N 4 DIH N7 C8 SING Y N 5 DIH N1 C2 SING N N 6 DIH C5 C4 DOUB Y N 7 DIH C8 C9 DOUB Y N 8 DIH C2 N3 DOUB N N 9 DIH C4 C9 SING Y N 10 DIH C4 N3 SING N N 11 DIH C9 C10 SING N N 12 DIH C10 "N1'" SING N N 13 DIH "N1'" "C6'" SING N N 14 DIH "N1'" "C2'" SING N N 15 DIH "C6'" "C4'" SING N N 16 DIH "C2'" "C3'" SING N N 17 DIH "O5'" "C5'" SING N N 18 DIH "C5'" "C4'" SING N N 19 DIH "C4'" "C3'" SING N N 20 DIH "C3'" "O3'" SING N N 21 DIH "O5'" H1 SING N N 22 DIH "C5'" H2 SING N N 23 DIH "C5'" H3 SING N N 24 DIH "C4'" H4 SING N N 25 DIH "C6'" H5 SING N N 26 DIH "C6'" H6 SING N N 27 DIH "C3'" H7 SING N N 28 DIH "O3'" H8 SING N N 29 DIH "C2'" H9 SING N N 30 DIH "C2'" H10 SING N N 31 DIH "N1'" H11 SING N N 32 DIH C10 H12 SING N N 33 DIH C10 H13 SING N N 34 DIH C8 H14 SING N N 35 DIH N7 H15 SING N N 36 DIH N1 H16 SING N N 37 DIH C2 H17 SING N N 38 # 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 DIH InChI InChI 1.03 "InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1" DIH InChIKey InChI 1.03 AFNHHLILYQEHKK-BDAKNGLRSA-O DIH SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1C[NH+](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23" DIH SMILES CACTVS 3.385 "OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23" DIH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[C@@H]([C@H](C3)O)CO" DIH SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)O)CO" # 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 DIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-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 DIH "Create component" 2002-11-05 RCSB DIH "Modify descriptor" 2011-06-04 RCSB DIH "Modify linking type" 2018-12-05 PDBJ #