data_7AP # _chem_comp.id 7AP _chem_comp.name "(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-AMINOBIOPTERIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 236.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G6J _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 7AP N1 N1 N 0 1 Y N N 14.559 3.206 48.383 2.239 -7.377 -4.566 N1 7AP 1 7AP C2 C2 C 0 1 Y N N 14.536 2.662 49.673 2.660 -7.119 -5.818 C2 7AP 2 7AP N2 N2 N 0 1 N N N 13.474 2.007 50.161 3.633 -7.991 -6.352 N2 7AP 3 7AP N3 N3 N 0 1 Y N N 15.685 2.828 50.451 2.252 -6.119 -6.607 N3 7AP 4 7AP C4 C4 C 0 1 Y N N 16.832 3.498 50.000 1.326 -5.318 -6.048 C4 7AP 5 7AP N4 N4 N 0 1 N N N 17.900 3.621 50.798 0.843 -4.234 -6.826 N4 7AP 6 7AP C4A C4A C 0 1 Y N N 16.818 4.036 48.676 0.816 -5.478 -4.774 C4A 7AP 7 7AP C8A C8A C 0 1 Y N N 15.670 3.886 47.863 1.318 -6.557 -4.044 C8A 7AP 8 7AP N5 N5 N 0 1 Y N N 17.950 4.701 48.184 -0.111 -4.639 -4.272 N5 7AP 9 7AP C6 C6 C 0 1 Y N N 17.926 5.222 46.869 -0.544 -4.879 -3.024 C6 7AP 10 7AP C7 C7 C 0 1 Y N N 16.757 5.077 46.039 -0.060 -5.933 -2.298 C7 7AP 11 7AP N8 N8 N 0 1 Y N N 15.649 4.404 46.574 0.867 -6.771 -2.802 N8 7AP 12 7AP "C1'" "C1'" C 0 1 N N S 19.184 5.944 46.315 -1.568 -3.963 -2.456 "C1'" 7AP 13 7AP "O1'" "O1'" O 0 1 N N N 20.321 5.719 47.141 -2.470 -3.532 -3.490 "O1'" 7AP 14 7AP "C2'" "C2'" C 0 1 N N S 19.058 7.496 46.143 -1.022 -2.704 -1.731 "C2'" 7AP 15 7AP "O2'" "O2'" O 0 1 N N N 18.186 7.780 45.058 -0.251 -3.078 -0.591 "O2'" 7AP 16 7AP "C3'" "C3'" C 0 1 N N N 18.530 8.198 47.418 -0.158 -1.825 -2.625 "C3'" 7AP 17 7AP H77 7H7 H 0 1 N N N 16.711 5.475 45.011 -0.391 -6.149 -1.289 H77 7AP 18 7AP "H1''" "'H1'" H 0 0 N N N 19.297 5.494 45.301 -2.206 -4.510 -1.736 "H1''" 7AP 19 7AP "H2''" "'H2'" H 0 0 N N N 20.082 7.891 45.945 -1.858 -2.102 -1.353 "H2''" 7AP 20 7AP "H3'1" "1H3'" H 0 0 N N N 19.158 7.944 48.304 0.609 -2.409 -3.143 "H3'1" 7AP 21 7AP "H3'2" "2H3'" H 0 0 N N N 18.440 9.303 47.296 -0.773 -1.366 -3.407 "H3'2" 7AP 22 7AP "H3'3" "3H3'" H 0 0 N N N 17.563 7.753 47.748 0.325 -1.028 -2.053 "H3'3" 7AP 23 7AP HO1 HO1 H 0 1 N N N 17.293 7.843 45.377 -0.258 -4.047 -0.560 HO1 7AP 24 7AP HO2 HO2 H 0 1 N N N 21.101 5.669 46.601 -3.265 -3.226 -3.035 HO2 7AP 25 7AP HN1 HN1 H 0 1 N N N 13.603 1.844 51.139 4.185 -7.689 -7.128 HN1 7AP 26 7AP HN2 HN2 H 0 1 N N N 18.731 3.652 50.242 0.682 -4.377 -7.798 HN2 7AP 27 7AP HN3 HN3 H 0 1 N N N 12.650 2.556 50.021 3.688 -8.928 -6.007 HN3 7AP 28 7AP HN4 HN4 H 0 1 N N N 17.823 4.465 51.329 0.768 -3.336 -6.402 HN4 7AP 29 # # 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 7AP N1 C2 SING Y N 1 7AP N1 C8A DOUB Y N 2 7AP C2 N2 SING N N 3 7AP C2 N3 DOUB Y N 4 7AP N3 C4 SING Y N 5 7AP C4 N4 SING N N 6 7AP C4 C4A DOUB Y N 7 7AP C4A C8A SING Y N 8 7AP C4A N5 SING Y N 9 7AP C8A N8 SING Y N 10 7AP N5 C6 DOUB Y N 11 7AP C6 C7 SING Y N 12 7AP C6 "C1'" SING N N 13 7AP C7 N8 DOUB Y N 14 7AP C7 H77 SING N N 15 7AP "C1'" "O1'" SING N N 16 7AP "C1'" "C2'" SING N N 17 7AP "C1'" "H1''" SING N N 18 7AP "C2'" "O2'" SING N N 19 7AP "C2'" "C3'" SING N N 20 7AP "C2'" "H2''" SING N N 21 7AP "C3'" "H3'1" SING N N 22 7AP "C3'" "H3'2" SING N N 23 7AP "C3'" "H3'3" SING N N 24 7AP HO1 "O2'" SING N N 25 7AP HO2 "O1'" SING N N 26 7AP HN1 N2 SING N N 27 7AP HN2 N4 SING N N 28 7AP HN3 N2 SING N N 29 7AP HN4 N4 SING N N 30 # # 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 7AP SMILES ACDLabs 10.04 "n1c2c(ncc1C(O)C(O)C)nc(nc2N)N" 7AP SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@@H](O)c1cnc2nc(N)nc(N)c2n1" 7AP SMILES CACTVS 3.341 "C[CH](O)[CH](O)c1cnc2nc(N)nc(N)c2n1" 7AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@H](c1cnc2c(n1)c(nc(n2)N)N)O)O" 7AP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(c1cnc2c(n1)c(nc(n2)N)N)O)O" 7AP InChI InChI 1.03 "InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1" 7AP InChIKey InChI 1.03 ADPRPNXHOYFHIT-BBIVZNJYSA-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 7AP "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol" 7AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AP "Create component" 2006-03-07 RCSB 7AP "Modify descriptor" 2011-06-04 RCSB 7AP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7AP _pdbx_chem_comp_synonyms.name 4-AMINOBIOPTERIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##