data_BHS # _chem_comp.id BHS _chem_comp.name 6S-5,6,7,8-TETRAHYDROBIOPTERIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-16 _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 241.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHS _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 1DMI _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 BHS N1 N1 N 0 1 Y N N 2.767 6.918 56.280 -1.074 0.384 -2.321 N1 BHS 1 BHS C2 C2 C 0 1 Y N N 2.166 7.007 57.496 -0.026 0.509 -3.106 C2 BHS 2 BHS N2 N2 N 0 1 N N N 2.277 8.099 58.209 -0.177 1.098 -4.336 N2 BHS 3 BHS N3 N3 N 0 1 Y N N 1.451 5.910 57.960 1.204 0.068 -2.729 N3 BHS 4 BHS C4 C4 C 0 1 Y N N 1.298 4.685 57.207 1.375 -0.515 -1.523 C4 BHS 5 BHS O4 O4 O 0 1 N N N 0.647 3.766 57.686 2.475 -0.917 -1.173 O4 BHS 6 BHS C4A C4A C 0 1 Y N N 1.952 4.673 55.955 0.265 -0.651 -0.683 C4A BHS 7 BHS C8A C8A C 0 1 Y N N 2.674 5.781 55.476 -0.967 -0.183 -1.114 C8A BHS 8 BHS N5 N5 N 0 1 N N N 1.840 3.547 55.196 0.389 -1.256 0.587 N5 BHS 9 BHS C6 C6 C 0 1 N N R 2.875 3.330 54.219 -0.694 -1.062 1.564 C6 BHS 10 BHS C7 C7 C 0 1 N N N 3.450 4.584 53.571 -2.032 -1.247 0.834 C7 BHS 11 BHS N8 N8 N 0 1 N N N 3.306 5.793 54.284 -2.078 -0.305 -0.293 N8 BHS 12 BHS "C1'" "C1'" C 0 1 N N S 2.458 2.510 52.997 -0.615 0.348 2.150 "C1'" BHS 13 BHS "O1'" "O1'" O 0 1 N N N 1.086 2.110 53.116 -0.731 1.308 1.098 "O1'" BHS 14 BHS "C2'" "C2'" C 0 1 N N R 3.377 1.312 52.830 0.726 0.531 2.862 "C2'" BHS 15 BHS "O2'" "O2'" O 0 1 N N N 4.759 1.737 52.711 0.842 -0.429 3.914 "O2'" BHS 16 BHS "C3'" "C3'" C 0 1 N N N 2.981 0.480 51.616 0.805 1.942 3.448 "C3'" BHS 17 BHS HN21 1HN2 H 0 0 N N N 1.826 8.165 59.121 -1.049 1.416 -4.617 HN21 BHS 18 BHS HN22 2HN2 H 0 0 N N N 1.967 8.886 57.639 0.587 1.196 -4.924 HN22 BHS 19 BHS HN3 HN3 H 0 1 N N N 1.025 6.007 58.881 1.961 0.174 -3.327 HN3 BHS 20 BHS HN5 HN5 H 0 1 N N N 0.927 3.528 54.740 1.170 -1.787 0.810 HN5 BHS 21 BHS H6 H6 H 0 1 N N N 3.610 2.806 54.872 -0.605 -1.799 2.363 H6 BHS 22 BHS H71 1H7 H 0 1 N N N 4.526 4.419 53.329 -2.109 -2.269 0.462 H71 BHS 23 BHS H72 2H7 H 0 1 N N N 3.025 4.702 52.546 -2.855 -1.041 1.518 H72 BHS 24 BHS HN8 HN8 H 0 1 N N N 4.227 6.213 54.405 -2.874 0.222 -0.461 HN8 BHS 25 BHS "H1'" "H1'" H 0 1 N N N 2.551 3.140 52.081 -1.427 0.490 2.864 "H1'" BHS 26 BHS HO1 HO1 H 0 1 N N N 0.827 1.600 52.357 0.003 1.147 0.491 HO1 BHS 27 BHS "H2'" "H2'" H 0 1 N N N 3.273 0.677 53.740 1.538 0.388 2.148 "H2'" BHS 28 BHS HO2 HO2 H 0 1 N N N 5.333 0.987 52.606 0.107 -0.268 4.521 HO2 BHS 29 BHS "H3'1" "1H3'" H 0 0 N N N 3.655 -0.399 51.493 1.761 2.072 3.955 "H3'1" BHS 30 BHS "H3'2" "2H3'" H 0 0 N N N 1.910 0.172 51.661 0.716 2.674 2.645 "H3'2" BHS 31 BHS "H3'3" "3H3'" H 0 0 N N N 2.941 1.099 50.689 -0.006 2.084 4.161 "H3'3" BHS 32 # 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 BHS N1 C2 DOUB Y N 1 BHS N1 C8A SING Y N 2 BHS C2 N2 SING N N 3 BHS C2 N3 SING Y N 4 BHS N2 HN21 SING N N 5 BHS N2 HN22 SING N N 6 BHS N3 C4 SING Y N 7 BHS N3 HN3 SING N N 8 BHS C4 O4 DOUB N N 9 BHS C4 C4A SING Y N 10 BHS C4A C8A DOUB Y N 11 BHS C4A N5 SING N N 12 BHS C8A N8 SING N N 13 BHS N5 C6 SING N N 14 BHS N5 HN5 SING N N 15 BHS C6 C7 SING N N 16 BHS C6 "C1'" SING N N 17 BHS C6 H6 SING N N 18 BHS C7 N8 SING N N 19 BHS C7 H71 SING N N 20 BHS C7 H72 SING N N 21 BHS N8 HN8 SING N N 22 BHS "C1'" "O1'" SING N N 23 BHS "C1'" "C2'" SING N N 24 BHS "C1'" "H1'" SING N N 25 BHS "O1'" HO1 SING N N 26 BHS "C2'" "O2'" SING N N 27 BHS "C2'" "C3'" SING N N 28 BHS "C2'" "H2'" SING N N 29 BHS "O2'" HO2 SING N N 30 BHS "C3'" "H3'1" SING N N 31 BHS "C3'" "H3'2" SING N N 32 BHS "C3'" "H3'3" SING N N 33 # 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 BHS SMILES ACDLabs 10.04 "O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C" BHS SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N" BHS SMILES CACTVS 3.341 "C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N" BHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O" BHS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O" BHS InChI InChI 1.03 "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m1/s1" BHS InChIKey InChI 1.03 FNKQXYHWGSIFBK-ZMIZWQJLSA-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 BHS "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one" BHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-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 BHS "Create component" 1999-12-16 RCSB BHS "Modify descriptor" 2011-06-04 RCSB #