data_0RB # _chem_comp.id 0RB _chem_comp.name "2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2012-10-26 _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 287.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RB _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 4ESI _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 0RB C1 C1 C 0 1 N N N -24.116 8.985 -6.572 3.597 -1.999 -0.011 C1 0RB 1 0RB C2 C2 C 0 1 N N N -22.885 9.071 -8.594 4.306 0.210 0.002 C2 0RB 2 0RB C3 C3 C 0 1 Y N N -23.311 10.433 -8.821 2.893 0.649 0.003 C3 0RB 3 0RB C4 C4 C 0 1 Y N N -24.231 10.953 -7.809 1.893 -0.342 -0.009 C4 0RB 4 0RB C5 C5 C 0 1 Y N N -24.326 12.901 -9.098 0.293 1.298 0.002 C5 0RB 5 0RB C6 C6 C 0 1 Y N N -23.456 12.386 -10.085 1.289 2.278 0.010 C6 0RB 6 0RB O2 O2 O 0 1 N N N -25.697 14.675 -8.397 -1.437 2.875 0.014 O2 0RB 7 0RB C7 C7 C 0 1 N N N -24.957 14.235 -9.264 -1.136 1.698 0.003 C7 0RB 8 0RB N5 N5 N 0 1 Y N N -22.957 11.138 -9.934 2.562 1.932 0.009 N5 0RB 9 0RB O1 O1 O 0 1 N N N -22.129 8.515 -9.420 5.214 1.024 0.007 O1 0RB 10 0RB N2 N2 N 0 1 N N N -23.319 8.452 -7.493 4.564 -1.105 -0.005 N2 0RB 11 0RB N4 N4 N 0 1 Y N N -24.660 12.203 -8.006 0.618 0.009 -0.009 N4 0RB 12 0RB N3 N3 N 0 1 N N N -24.548 10.235 -6.720 2.280 -1.667 -0.016 N3 0RB 13 0RB N1 N1 N 0 1 N N N -24.463 8.206 -5.499 3.935 -3.323 -0.018 N1 0RB 14 0RB N6 N6 N 0 1 N N N -24.840 14.777 -10.483 -2.099 0.756 -0.009 N6 0RB 15 0RB C8 C8 C 0 1 N N N -25.620 15.877 -10.993 -3.510 1.151 -0.009 C8 0RB 16 0RB C9 C9 C 0 1 Y N N -27.085 15.569 -11.114 -4.377 -0.082 -0.023 C9 0RB 17 0RB N9 N9 N 0 1 Y N N -27.714 14.390 -10.833 -4.770 -0.811 1.047 N9 0RB 18 0RB N8 N8 N 0 1 Y N N -29.081 14.570 -11.053 -5.501 -1.783 0.626 N8 0RB 19 0RB N7 N7 N 0 1 Y N N -29.251 15.898 -11.454 -5.609 -1.734 -0.655 N7 0RB 20 0RB C10 C10 C 0 1 Y N N -28.045 16.497 -11.490 -4.924 -0.678 -1.107 C10 0RB 21 0RB H1 H1 H 0 1 N N N -23.193 12.980 -10.948 1.016 3.323 0.016 H1 0RB 22 0RB H2 H2 H 0 1 N N N -25.118 10.646 -6.009 1.607 -2.365 -0.025 H2 0RB 23 0RB H3 H3 H 0 1 N N N -24.118 7.270 -5.428 4.869 -3.585 -0.019 H3 0RB 24 0RB H4 H4 H 0 1 N N N -25.061 8.574 -4.787 3.241 -4.001 -0.023 H4 0RB 25 0RB H5 H5 H 0 1 N N N -24.151 14.384 -11.093 -1.859 -0.184 -0.017 H5 0RB 26 0RB H6 H6 H 0 1 N N N -25.237 16.143 -11.989 -3.724 1.735 0.887 H6 0RB 27 0RB H7 H7 H 0 1 N N N -25.500 16.734 -10.313 -3.719 1.752 -0.893 H7 0RB 28 0RB H8 H8 H 0 1 N N N -27.274 13.547 -10.524 -4.541 -0.632 1.972 H8 0RB 29 0RB H9 H9 H 0 1 N N N -27.858 17.525 -11.765 -4.822 -0.367 -2.136 H9 0RB 30 # 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 0RB C10 N7 SING Y N 1 0RB C10 C9 DOUB Y N 2 0RB N7 N8 DOUB Y N 3 0RB C9 C8 SING N N 4 0RB C9 N9 SING Y N 5 0RB N8 N9 SING Y N 6 0RB C8 N6 SING N N 7 0RB N6 C7 SING N N 8 0RB C6 N5 DOUB Y N 9 0RB C6 C5 SING Y N 10 0RB N5 C3 SING Y N 11 0RB O1 C2 DOUB N N 12 0RB C7 C5 SING N N 13 0RB C7 O2 DOUB N N 14 0RB C5 N4 DOUB Y N 15 0RB C3 C2 SING N N 16 0RB C3 C4 DOUB Y N 17 0RB C2 N2 SING N N 18 0RB N4 C4 SING Y N 19 0RB C4 N3 SING N N 20 0RB N2 C1 DOUB N N 21 0RB N3 C1 SING N N 22 0RB C1 N1 SING N N 23 0RB C6 H1 SING N N 24 0RB N3 H2 SING N N 25 0RB N1 H3 SING N N 26 0RB N1 H4 SING N N 27 0RB N6 H5 SING N N 28 0RB C8 H6 SING N N 29 0RB C8 H7 SING N N 30 0RB N9 H8 SING N N 31 0RB C10 H9 SING N N 32 # 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 0RB SMILES ACDLabs 12.01 "O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N)N3" 0RB InChI InChI 1.03 "InChI=1S/C10H9N9O2/c11-10-16-7-6(9(21)17-10)12-3-5(15-7)8(20)13-1-4-2-14-19-18-4/h2-3H,1H2,(H,13,20)(H,14,18,19)(H3,11,15,16,17,21)" 0RB InChIKey InChI 1.03 IOLZYHQWMHJFBL-UHFFFAOYSA-N 0RB SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3" 0RB SMILES CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3" 0RB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N" 0RB SMILES "OpenEye OEToolkits" 1.7.6 "c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)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 0RB "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide" 0RB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-4-oxidanylidene-N-(1H-1,2,3-triazol-5-ylmethyl)-1H-pteridine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0RB "Create component" 2012-04-27 RCSB 0RB "Initial release" 2012-10-26 RCSB #