data_4AB # _chem_comp.id 4AB _chem_comp.name "2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 240.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AB _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 1DWV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 4AB N1 N1 N 0 1 Y N N 137.069 117.778 91.450 -1.337 0.103 -2.596 N1 4AB 1 4AB C2 C2 C 0 1 Y N N 135.791 117.514 91.177 -0.496 -0.141 -3.589 C2 4AB 2 4AB N2 N2 N 0 1 N N N 134.927 117.468 92.173 -0.989 -0.263 -4.879 N2 4AB 3 4AB N3 N3 N 0 1 Y N N 135.373 117.278 89.942 0.804 -0.272 -3.380 N3 4AB 4 4AB C4 C4 C 0 1 Y N N 136.237 117.301 88.935 1.317 -0.158 -2.158 C4 4AB 5 4AB NH4 NH4 N 0 1 N N N 135.809 117.055 87.718 2.684 -0.297 -1.952 NH4 4AB 6 4AB C4A C4A C 0 1 Y N N 137.587 117.575 89.161 0.461 0.104 -1.082 C4A 4AB 7 4AB C8A C8A C 0 1 Y N N 137.973 117.850 90.475 -0.896 0.226 -1.347 C8A 4AB 8 4AB N5 N5 N 0 1 N N N 138.465 117.568 88.154 1.005 0.241 0.201 N5 4AB 9 4AB N8 N8 N 0 1 N N N 139.238 118.173 90.753 -1.799 0.476 -0.315 N8 4AB 10 4AB C6 C6 C 0 1 N N R 139.879 117.719 88.467 -0.007 -0.090 1.203 C6 4AB 11 4AB C7 C7 C 0 1 N N N 140.182 118.378 89.721 -1.235 0.808 1.005 C7 4AB 12 4AB C9 C9 C 0 1 N N R 140.767 117.728 87.237 0.567 0.133 2.603 C9 4AB 13 4AB O9 O9 O 0 1 N N N 140.598 118.959 86.518 0.837 1.524 2.791 O9 4AB 14 4AB C10 C10 C 0 1 N N S 142.248 117.544 87.610 -0.444 -0.335 3.651 C10 4AB 15 4AB C11 C11 C 0 1 N N N 143.150 117.622 86.380 0.176 -0.224 5.045 C11 4AB 16 4AB O10 O10 O 0 1 N N N 142.422 116.283 88.267 -0.799 -1.695 3.395 O10 4AB 17 4AB H22 2H2 H 0 1 N N N 133.949 117.266 91.964 -0.383 -0.443 -5.615 H22 4AB 18 4AB H21 1H2 H 0 1 N N N 134.979 118.342 92.696 -1.940 -0.170 -5.046 H21 4AB 19 4AB HH41 1HH4 H 0 0 N N N 136.473 117.072 86.944 3.271 -0.479 -2.703 HH41 4AB 20 4AB HH42 2HH4 H 0 0 N N N 135.041 117.692 87.505 3.051 -0.213 -1.059 HH42 4AB 21 4AB H5 H5 H 0 1 N N N 138.197 118.280 87.475 1.733 -0.451 0.283 H5 4AB 22 4AB H8 H8 H 0 1 N N N 139.612 117.468 91.388 -2.758 0.432 -0.460 H8 4AB 23 4AB H6 H6 H 0 1 N N N 140.337 116.791 88.882 -0.299 -1.134 1.093 H6 4AB 24 4AB H71 1H7 H 0 1 N N N 140.335 119.469 89.553 -1.971 0.611 1.784 H71 4AB 25 4AB H72 2H7 H 0 1 N N N 141.200 118.088 90.070 -0.937 1.856 1.029 H72 4AB 26 4AB H9 H9 H 0 1 N N N 140.463 116.871 86.590 1.491 -0.434 2.711 H9 4AB 27 4AB H9O1 1H9O H 0 0 N N N 141.154 118.964 85.747 -0.004 1.988 2.687 H9O1 4AB 28 4AB H10 H10 H 0 1 N N N 142.540 118.371 88.297 -1.336 0.289 3.599 H10 4AB 29 4AB H113 3H11 H 0 0 N N N 144.223 117.488 86.650 -0.544 -0.558 5.791 H113 4AB 30 4AB H112 2H11 H 0 0 N N N 142.833 116.895 85.595 1.068 -0.848 5.096 H112 4AB 31 4AB H111 1H11 H 0 0 N N N 142.986 118.568 85.814 0.447 0.813 5.240 H111 4AB 32 4AB H1O1 1H1O H 0 0 N N N 143.336 116.169 88.497 0.015 -2.212 3.450 H1O1 4AB 33 # # 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 4AB N1 C2 DOUB Y N 1 4AB N1 C8A SING Y N 2 4AB C2 N2 SING N N 3 4AB C2 N3 SING Y N 4 4AB N2 H22 SING N N 5 4AB N2 H21 SING N N 6 4AB N3 C4 DOUB Y N 7 4AB C4 NH4 SING N N 8 4AB C4 C4A SING Y N 9 4AB NH4 HH41 SING N N 10 4AB NH4 HH42 SING N N 11 4AB C4A C8A DOUB Y N 12 4AB C4A N5 SING N N 13 4AB C8A N8 SING N N 14 4AB N5 C6 SING N N 15 4AB N5 H5 SING N N 16 4AB N8 C7 SING N N 17 4AB N8 H8 SING N N 18 4AB C6 C7 SING N N 19 4AB C6 C9 SING N N 20 4AB C6 H6 SING N N 21 4AB C7 H71 SING N N 22 4AB C7 H72 SING N N 23 4AB C9 O9 SING N N 24 4AB C9 C10 SING N N 25 4AB C9 H9 SING N N 26 4AB O9 H9O1 SING N N 27 4AB C10 C11 SING N N 28 4AB C10 O10 SING N N 29 4AB C10 H10 SING N N 30 4AB C11 H113 SING N N 31 4AB C11 H112 SING N N 32 4AB C11 H111 SING N N 33 4AB O10 H1O1 SING N N 34 # # 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 4AB SMILES ACDLabs 10.04 "n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N" 4AB SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1" 4AB SMILES CACTVS 3.341 "C[CH](O)[CH](O)[CH]1CNc2nc(N)nc(N)c2N1" 4AB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H]([C@H]1CNc2c(c(nc(n2)N)N)N1)O)O" 4AB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C1CNc2c(c(nc(n2)N)N)N1)O)O" 4AB InChI InChI 1.03 "InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1" 4AB InChIKey InChI 1.03 NDSDGUULXHNXGA-RPDRRWSUSA-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 4AB "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol" 4AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-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 4AB "Create component" 1999-12-16 EBI 4AB "Modify descriptor" 2011-06-04 RCSB 4AB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4AB _pdbx_chem_comp_synonyms.name "4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##