data_19J # _chem_comp.id 19J _chem_comp.name "2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-09 _chem_comp.pdbx_modified_date 2012-12-21 _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 321.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19J _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 4HV7 _chem_comp.pdbx_subcomponent_list "JP2 GLY GLY" _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 19J C1 C1 C 0 1 N N N 23.870 -8.848 -6.370 -4.599 2.079 -0.004 C1 JP2 1 19J N1 N1 N 0 1 N N N 24.225 -8.153 -5.258 -4.918 3.408 -0.007 N1 JP2 2 19J O1 O1 O 0 1 N N N 21.883 -8.328 -9.243 -6.260 -0.920 0.006 O1 JP2 3 19J C2 C2 C 0 1 N N N 22.645 -8.868 -8.412 -5.340 -0.119 0.002 C2 JP2 4 19J N2 N2 N 0 1 N N N 23.055 -8.239 -7.291 -5.579 1.199 -0.000 N2 JP2 5 19J C3 C3 C 0 1 Y N N 23.137 -10.231 -8.642 -3.934 -0.579 0.000 C3 JP2 6 19J N3 N3 N 0 1 N N N 24.350 -10.095 -6.531 -3.287 1.728 0.004 N3 JP2 7 19J O2 O2 O 0 1 N N N 25.372 -14.618 -8.233 0.363 -2.868 -0.005 O3 JP2 8 19J C4 C4 C 0 1 Y N N 24.033 -10.807 -7.627 -2.920 0.397 0.001 C4 JP2 9 19J N4 N4 N 0 1 Y N N 24.492 -12.053 -7.823 -1.650 0.027 0.000 N4 JP2 10 19J C5 C5 C 0 1 Y N N 24.143 -12.741 -8.925 -1.343 -1.265 -0.002 C5 JP2 11 19J N5 N5 N 0 1 Y N N 22.801 -10.942 -9.736 -3.622 -1.867 0.003 N5 JP2 12 19J C6 C6 C 0 1 Y N N 23.300 -12.181 -9.885 -2.354 -2.231 0.001 C6 JP2 13 19J C7 C7 C 0 1 N N N 24.724 -14.108 -9.121 0.079 -1.686 -0.003 C7 JP2 14 19J N6 N6 N 0 1 N N N 24.597 -14.695 -10.300 1.057 -0.758 -0.001 N GLY 15 19J C8 C8 C 0 1 N N N 25.272 -15.940 -10.623 2.461 -1.174 -0.002 CA GLY 16 19J C9 C9 C 0 1 N N N 26.774 -15.832 -10.824 3.346 0.046 -0.000 C GLY 17 19J O3 O3 O 0 1 N N N 27.463 -16.841 -10.834 2.852 1.153 0.002 O GLY 18 19J N7 N7 N 0 1 N N N 27.306 -14.622 -10.984 4.687 -0.094 -0.000 N GLY 19 19J C10 C10 C 0 1 N N N 28.691 -14.447 -11.392 5.547 1.092 0.002 CA GLY 20 19J C11 C11 C 0 1 N N N 28.895 -14.705 -12.874 6.992 0.664 0.001 C GLY 21 19J O5 O5 O 0 1 N N N 29.311 -13.812 -13.601 7.274 -0.511 -0.001 O GLY 22 19J O4 O4 O 0 1 N N N 28.628 -15.899 -13.413 7.965 1.588 0.003 OXT GLY 23 19J H1 H1 H 0 1 N N N 23.893 -7.219 -5.125 -5.848 3.684 -0.006 HN1 JP2 24 19J H2 H2 H 0 1 N N N 24.818 -8.575 -4.572 -4.214 4.075 -0.005 HN1A JP2 25 19J H11 H11 H 0 1 N N N 24.945 -10.494 -5.833 -2.604 2.416 0.005 HN3 JP2 26 19J H10 H10 H 0 1 N N N 23.044 -12.754 -10.764 -2.096 -3.280 0.003 H6 JP2 27 19J H9 H9 H 0 1 N N N 24.016 -14.267 -10.992 0.830 0.185 0.000 H GLY 28 19J H7 H7 H 0 1 N N N 24.833 -16.334 -11.551 2.664 -1.772 0.887 HA2 GLY 29 19J H8 H8 H 0 1 N N N 25.089 -16.648 -9.802 2.664 -1.768 -0.893 HA3 GLY 30 19J H6 H6 H 0 1 N N N 26.740 -13.814 -10.820 5.082 -0.980 -0.002 H GLY 31 19J H4 H4 H 0 1 N N N 29.318 -15.148 -10.822 5.344 1.689 -0.887 HA2 GLY 32 19J H5 H5 H 0 1 N N N 28.998 -13.415 -11.168 5.344 1.686 0.893 HA3 GLY 33 19J H3 H3 H 0 1 N N N 28.814 -15.875 -14.344 8.877 1.265 0.002 HXT GLY 34 # 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 19J O5 C11 DOUB N N 1 19J O4 C11 SING N N 2 19J C11 C10 SING N N 3 19J C10 N7 SING N N 4 19J N7 C9 SING N N 5 19J O3 C9 DOUB N N 6 19J C9 C8 SING N N 7 19J C8 N6 SING N N 8 19J N6 C7 SING N N 9 19J C6 N5 DOUB Y N 10 19J C6 C5 SING Y N 11 19J N5 C3 SING Y N 12 19J O1 C2 DOUB N N 13 19J C7 C5 SING N N 14 19J C7 O2 DOUB N N 15 19J C5 N4 DOUB Y N 16 19J C3 C2 SING N N 17 19J C3 C4 DOUB Y N 18 19J C2 N2 SING N N 19 19J N4 C4 SING Y N 20 19J C4 N3 SING N N 21 19J N2 C1 DOUB N N 22 19J N3 C1 SING N N 23 19J C1 N1 SING N N 24 19J N1 H1 SING N N 25 19J N1 H2 SING N N 26 19J O4 H3 SING N N 27 19J C10 H4 SING N N 28 19J C10 H5 SING N N 29 19J N7 H6 SING N N 30 19J C8 H7 SING N N 31 19J C8 H8 SING N N 32 19J N6 H9 SING N N 33 19J C6 H10 SING N N 34 19J N3 H11 SING N N 35 # 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 19J InChI InChI 1.03 "InChI=1S/C11H11N7O5/c12-11-17-8-7(10(23)18-11)14-1-4(16-8)9(22)15-2-5(19)13-3-6(20)21/h1H,2-3H2,(H,13,19)(H,15,22)(H,20,21)(H3,12,16,17,18,23)" 19J InChIKey InChI 1.03 WMBGGQNJJUXOQV-UHFFFAOYSA-N 19J SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(O)=O" 19J SMILES CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(O)=O" 19J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)NCC(=O)NCC(=O)O" 19J SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)NCC(=O)NCC(=O)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 19J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]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 19J "Create component" 2012-11-09 RCSB 19J "Initial release" 2012-12-21 RCSB #