data_HJK # _chem_comp.id HJK _chem_comp.name "2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-10 _chem_comp.pdbx_modified_date 2019-03-15 _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 269.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJK _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 6Q4G _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 HJK C4 C1 C 0 1 Y N N -0.594 -8.275 -26.420 0.305 1.697 -1.096 C4 HJK 1 HJK C5 C2 C 0 1 Y N N -1.049 -9.391 -25.728 1.551 2.217 -1.377 C5 HJK 2 HJK C6 C3 C 0 1 Y N N -1.267 -9.299 -24.363 2.683 1.439 -1.208 C6 HJK 3 HJK C11 C4 C 0 1 Y N N -0.291 -4.508 -26.260 -2.163 0.628 0.211 C11 HJK 4 HJK C7 C5 C 0 1 Y N N -1.181 -8.086 -23.691 2.572 0.136 -0.756 C7 HJK 5 HJK C8 C6 C 0 1 N N N -1.406 -7.947 -22.191 3.809 -0.705 -0.575 C8 HJK 6 HJK C9 C7 C 0 1 N N N -2.448 -8.826 -21.487 4.335 -0.529 0.827 C9 HJK 7 HJK C10 C8 C 0 1 Y N N -0.693 -7.008 -24.390 1.331 -0.395 -0.470 C10 HJK 8 HJK C12 C9 C 0 1 Y N N -1.093 -2.599 -25.729 -3.446 2.174 1.027 C12 HJK 9 HJK C13 C10 C 0 1 Y N N 0.320 -3.548 -27.076 -3.414 0.039 0.474 C13 HJK 10 HJK N1 N1 N 0 1 N N N 2.345 -5.512 -29.120 -2.836 -3.314 -0.569 N1 HJK 11 HJK N2 N2 N 0 1 Y N N 0.945 -6.130 -27.438 -1.416 -1.462 -0.571 N2 HJK 12 HJK C3 C11 C 0 1 Y N N -0.413 -7.065 -25.753 0.186 0.384 -0.639 C3 HJK 13 HJK N3 N3 N 0 1 Y N N -1.171 -3.869 -25.396 -2.252 1.930 0.571 N3 HJK 14 HJK C1 C12 C 0 1 Y N N 1.489 -5.127 -28.162 -2.609 -1.974 -0.303 C1 HJK 15 HJK C2 C13 C 0 1 Y N N 0.072 -5.857 -26.455 -1.149 -0.180 -0.335 C2 HJK 16 HJK O1 O1 O 0 1 N N N -2.325 -9.003 -20.298 5.438 -1.186 1.217 O1 HJK 17 HJK O2 O2 O 0 1 N N N -3.500 -9.113 -22.122 3.764 0.204 1.599 O2 HJK 18 HJK N4 N4 N 0 1 Y N N -0.195 -2.341 -26.721 -4.202 1.039 0.987 N4 HJK 19 HJK N5 N5 N 0 1 Y N N 1.216 -3.806 -28.029 -3.592 -1.248 0.205 N5 HJK 20 HJK H1 H1 H 0 1 N N N -0.380 -8.346 -27.476 -0.578 2.306 -1.224 H1 HJK 21 HJK H2 H2 H 0 1 N N N -1.231 -10.320 -26.249 1.644 3.233 -1.731 H2 HJK 22 HJK H3 H3 H 0 1 N N N -1.510 -10.193 -23.807 3.656 1.850 -1.431 H3 HJK 23 HJK H4 H4 H 0 1 N N N -0.440 -8.149 -21.705 3.564 -1.753 -0.742 H4 HJK 24 HJK H5 H5 H 0 1 N N N -1.697 -6.902 -22.009 4.570 -0.391 -1.290 H5 HJK 25 HJK H6 H6 H 0 1 N N N -0.520 -6.082 -23.862 1.246 -1.412 -0.117 H6 HJK 26 HJK H7 H7 H 0 1 N N N -1.687 -1.830 -25.258 -3.789 3.134 1.384 H7 HJK 27 HJK H8 H8 H 0 1 N N N 2.670 -4.709 -29.620 -3.703 -3.706 -0.383 H8 HJK 28 HJK H9 H9 H 0 1 N N N 3.123 -5.982 -28.703 -2.127 -3.862 -0.942 H9 HJK 29 HJK H11 H11 H 0 1 N N N -3.125 -9.378 -19.949 5.737 -1.042 2.125 H11 HJK 30 HJK H12 H12 H 0 1 N N N 0.037 -1.449 -27.108 -5.125 0.954 1.271 H12 HJK 31 # # 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 HJK N1 C1 SING N N 1 HJK C1 N5 DOUB Y N 2 HJK C1 N2 SING Y N 3 HJK N5 C13 SING Y N 4 HJK N2 C2 DOUB Y N 5 HJK C13 N4 SING Y N 6 HJK C13 C11 DOUB Y N 7 HJK N4 C12 SING Y N 8 HJK C2 C11 SING Y N 9 HJK C2 C3 SING N N 10 HJK C4 C3 DOUB Y N 11 HJK C4 C5 SING Y N 12 HJK C11 N3 SING Y N 13 HJK C3 C10 SING Y N 14 HJK C12 N3 DOUB Y N 15 HJK C5 C6 DOUB Y N 16 HJK C10 C7 DOUB Y N 17 HJK C6 C7 SING Y N 18 HJK C7 C8 SING N N 19 HJK C8 C9 SING N N 20 HJK O2 C9 DOUB N N 21 HJK C9 O1 SING N N 22 HJK C4 H1 SING N N 23 HJK C5 H2 SING N N 24 HJK C6 H3 SING N N 25 HJK C8 H4 SING N N 26 HJK C8 H5 SING N N 27 HJK C10 H6 SING N N 28 HJK C12 H7 SING N N 29 HJK N1 H8 SING N N 30 HJK N1 H9 SING N N 31 HJK O1 H11 SING N N 32 HJK N4 H12 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 HJK InChI InChI 1.03 "InChI=1S/C13H11N5O2/c14-13-17-10(11-12(18-13)16-6-15-11)8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)" HJK InChIKey InChI 1.03 XIKUCJUOFVMZHJ-UHFFFAOYSA-N HJK SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3" HJK SMILES CACTVS 3.385 "Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3" HJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O" HJK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id HJK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic 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 HJK "Create component" 2018-12-10 EBI HJK "Initial release" 2019-03-20 RCSB ##