data_APT # _chem_comp.id APT _chem_comp.name "2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PTERIC ACID" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 313.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APT _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 1QCJ _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 APT C8 C8 C 0 1 N N N -4.850 11.899 33.649 -0.306 -0.637 -0.862 C8 APT 1 APT N9 N9 N 0 1 Y N N -3.774 10.746 30.237 3.007 -2.045 0.091 N9 APT 2 APT C9 C9 C 0 1 Y N N -3.508 11.826 29.552 3.769 -0.949 0.082 C9 APT 3 APT N3 N3 N 1 1 Y N N -3.066 11.825 28.309 5.077 -0.996 0.369 N3 APT 4 APT C10 C10 C 0 1 Y N N -2.809 12.968 27.716 5.805 0.104 0.357 C10 APT 5 APT N2 N2 N 0 1 N N N -2.363 12.875 26.527 7.149 0.011 0.665 N2 APT 6 APT N1 N1 N 0 1 Y N N -2.946 14.174 28.192 5.301 1.298 0.054 N1 APT 7 APT C11 C11 C 0 1 Y N N -3.392 14.322 29.424 4.024 1.449 -0.250 C11 APT 8 APT O6 O6 O 0 1 N N N -3.502 15.628 29.824 3.524 2.668 -0.556 O6 APT 9 APT C12 C12 C 0 1 Y N N -3.711 13.150 30.245 3.189 0.302 -0.247 C12 APT 10 APT N7 N7 N 0 1 Y N N -4.147 13.174 31.535 1.894 0.375 -0.543 N7 APT 11 APT C13 C13 C 0 1 Y N N -4.384 11.985 32.172 1.161 -0.718 -0.528 C13 APT 12 APT C14 C14 C 0 1 Y N N -4.187 10.770 31.479 1.729 -1.950 -0.205 C14 APT 13 APT N4 N4 N 0 1 N N N -6.140 11.279 33.896 -1.062 -0.278 0.340 N4 APT 14 APT C1 C1 C 0 1 Y N N -7.958 9.736 33.864 -3.162 0.197 1.421 C1 APT 15 APT C2 C2 C 0 1 Y N N -8.553 8.507 33.641 -4.525 0.330 1.363 C2 APT 16 APT C3 C3 C 0 1 Y N N -7.832 7.414 33.198 -5.195 0.123 0.153 C3 APT 17 APT C4 C4 C 0 1 Y N N -6.450 7.560 32.981 -4.472 -0.219 -0.994 C4 APT 18 APT C5 C5 C 0 1 Y N N -5.841 8.817 33.205 -3.108 -0.345 -0.930 C5 APT 19 APT C6 C6 C 0 1 Y N N -6.623 9.920 33.652 -2.444 -0.144 0.277 C6 APT 20 APT C7 C7 C 0 1 N N N -8.566 6.144 32.972 -6.661 0.265 0.087 C7 APT 21 APT O2 O2 O 0 1 N N N -7.966 5.123 32.569 -7.305 0.065 -1.080 O2 APT 22 APT O3 O3 O 0 1 N N N -9.808 6.122 33.194 -7.288 0.562 1.084 O3 APT 23 APT H82 2H8 H 0 1 N N N -4.068 11.387 34.257 -0.648 -1.604 -1.232 H82 APT 24 APT H81 1H8 H 0 1 N N N -4.832 12.916 34.105 -0.462 0.121 -1.630 H81 APT 25 APT H3 H3 H 0 1 N N N -2.924 10.946 27.810 5.490 -1.845 0.592 H3 APT 26 APT H21 1H2 H 0 1 N N N -2.163 13.762 26.066 7.704 0.807 0.658 H21 APT 27 APT H22 2H2 H 0 1 N N N -2.999 12.319 25.956 7.536 -0.848 0.893 H22 APT 28 APT HO6 HO6 H 0 1 N N N -3.823 15.734 30.711 3.616 2.776 -1.513 HO6 APT 29 APT H9 H9 H 0 1 N N N -4.366 9.781 31.934 1.112 -2.837 -0.198 H9 APT 30 APT HN4 HN4 H 0 1 N N N -6.810 11.880 33.416 -0.598 -0.135 1.180 HN4 APT 31 APT H1 H1 H 0 1 N N N -8.561 10.588 34.218 -2.643 0.357 2.355 H1 APT 32 APT H2 H2 H 0 1 N N N -9.635 8.395 33.821 -5.081 0.594 2.250 H2 APT 33 APT H4 H4 H 0 1 N N N -5.851 6.699 32.639 -4.986 -0.380 -1.930 H4 APT 34 APT H5 H5 H 0 1 N N N -4.758 8.936 33.031 -2.549 -0.609 -1.816 H5 APT 35 APT HO2 HO2 H 0 1 N N N -8.435 4.310 32.424 -8.267 0.158 -1.123 HO2 APT 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 APT C8 C13 SING N N 1 APT C8 N4 SING N N 2 APT C8 H82 SING N N 3 APT C8 H81 SING N N 4 APT N9 C9 DOUB Y N 5 APT N9 C14 SING Y N 6 APT C9 N3 SING Y N 7 APT C9 C12 SING Y N 8 APT N3 C10 DOUB Y N 9 APT N3 H3 SING N N 10 APT C10 N2 SING N N 11 APT C10 N1 SING Y N 12 APT N2 H21 SING N N 13 APT N2 H22 SING N N 14 APT N1 C11 DOUB Y N 15 APT C11 O6 SING N N 16 APT C11 C12 SING Y N 17 APT O6 HO6 SING N N 18 APT C12 N7 DOUB Y N 19 APT N7 C13 SING Y N 20 APT C13 C14 DOUB Y N 21 APT C14 H9 SING N N 22 APT N4 C6 SING N N 23 APT N4 HN4 SING N N 24 APT C1 C2 DOUB Y N 25 APT C1 C6 SING Y N 26 APT C1 H1 SING N N 27 APT C2 C3 SING Y N 28 APT C2 H2 SING N N 29 APT C3 C4 DOUB Y N 30 APT C3 C7 SING N N 31 APT C4 C5 SING Y N 32 APT C4 H4 SING N N 33 APT C5 C6 DOUB Y N 34 APT C5 H5 SING N N 35 APT C7 O2 SING N N 36 APT C7 O3 DOUB N N 37 APT O2 HO2 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 APT SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[nH+]c(nc3O)N" APT SMILES_CANONICAL CACTVS 3.341 "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" APT SMILES CACTVS 3.341 "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" APT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O" APT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O" APT InChI InChI 1.03 "InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1" APT InChIKey InChI 1.03 JOAQINSXLLMRCV-UHFFFAOYSA-O # # 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 APT "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" APT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site APT "Create component" 1999-07-08 EBI APT "Modify descriptor" 2011-06-04 RCSB APT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id APT _pdbx_chem_comp_synonyms.name "PTERIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##