data_AUE # _chem_comp.id AUE _chem_comp.name "6-(3-chlorophenyl)pteridine-2,4,7-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-29 _chem_comp.pdbx_modified_date 2016-04-08 _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 287.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUE _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 5IH5 _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 AUE N01 N1 N 0 1 Y N N -44.216 19.084 2.834 -3.942 1.453 -0.230 N01 AUE 1 AUE C02 C1 C 0 1 Y N N -44.936 20.161 3.131 -4.499 0.305 0.144 C02 AUE 2 AUE N03 N2 N 0 1 Y N N -44.552 21.401 2.811 -3.795 -0.789 0.372 N03 AUE 3 AUE C04 C2 C 0 1 Y N N -43.353 21.620 2.140 -2.463 -0.783 0.233 C04 AUE 4 AUE C05 C3 C 0 1 Y N N -42.597 20.512 1.825 -1.824 0.419 -0.164 C05 AUE 5 AUE C06 C4 C 0 1 Y N N -43.047 19.210 2.190 -2.632 1.562 -0.395 C06 AUE 6 AUE N07 N3 N 0 1 Y N N -42.889 22.891 1.780 -1.732 -1.879 0.459 N07 AUE 7 AUE C08 C5 C 0 1 Y N N -41.695 23.045 1.130 -0.420 -1.832 0.312 C08 AUE 8 AUE C09 C6 C 0 1 Y N N -40.937 21.871 0.859 0.213 -0.631 -0.084 C09 AUE 9 AUE N10 N4 N 0 1 Y N N -41.418 20.647 1.183 -0.502 0.457 -0.312 N10 AUE 10 AUE C11 C7 C 0 1 Y N N -39.645 21.926 0.080 1.686 -0.592 -0.246 C11 AUE 11 AUE C12 C8 C 0 1 Y N N -38.574 22.809 0.246 2.345 -1.632 -0.902 C12 AUE 12 AUE C13 C9 C 0 1 Y N N -37.478 22.728 -0.622 3.717 -1.591 -1.049 C13 AUE 13 AUE C14 C10 C 0 1 Y N N -37.456 21.798 -1.669 4.438 -0.522 -0.549 C14 AUE 14 AUE C15 C11 C 0 1 Y N N -38.550 20.937 -1.849 3.789 0.513 0.104 C15 AUE 15 AUE C16 C12 C 0 1 Y N N -39.622 21.023 -0.979 2.416 0.486 0.252 C16 AUE 16 AUE N17 N5 N 0 1 N N N -42.227 18.126 1.855 -2.067 2.759 -0.782 N17 AUE 17 AUE N18 N6 N 0 1 N N N -46.159 19.975 3.815 -5.871 0.254 0.300 N18 AUE 18 AUE N19 N7 N 0 1 N N N -41.251 24.363 0.783 0.338 -2.964 0.545 N19 AUE 19 AUE CL CL1 CL 0 0 N N N -38.665 19.726 -3.116 4.702 1.849 0.730 CL AUE 20 AUE H1 H1 H 0 1 N N N -38.592 23.546 1.035 1.784 -2.467 -1.293 H1 AUE 21 AUE H2 H2 H 0 1 N N N -36.638 23.392 -0.482 4.228 -2.395 -1.557 H2 AUE 22 AUE H3 H3 H 0 1 N N N -36.605 21.744 -2.332 5.511 -0.495 -0.666 H3 AUE 23 AUE H4 H4 H 0 1 N N N -40.468 20.368 -1.126 1.911 1.293 0.761 H4 AUE 24 AUE H5 H5 H 0 1 N N N -42.652 17.277 2.169 -1.106 2.826 -0.900 H5 AUE 25 AUE H6 H6 H 0 1 N N N -42.108 18.092 0.863 -2.630 3.533 -0.938 H6 AUE 26 AUE H7 H7 H 0 1 N N N -46.592 20.863 3.972 -6.407 1.046 0.137 H7 AUE 27 AUE H8 H8 H 0 1 N N N -46.765 19.402 3.264 -6.298 -0.573 0.572 H8 AUE 28 AUE H9 H9 H 0 1 N N N -41.927 25.034 1.088 -0.098 -3.819 0.691 H9 AUE 29 AUE H10 H10 H 0 1 N N N -40.375 24.547 1.228 1.306 -2.905 0.564 H10 AUE 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 AUE CL C15 SING N N 1 AUE C15 C14 DOUB Y N 2 AUE C15 C16 SING Y N 3 AUE C14 C13 SING Y N 4 AUE C16 C11 DOUB Y N 5 AUE C13 C12 DOUB Y N 6 AUE C11 C12 SING Y N 7 AUE C11 C09 SING N N 8 AUE N19 C08 SING N N 9 AUE C09 C08 DOUB Y N 10 AUE C09 N10 SING Y N 11 AUE C08 N07 SING Y N 12 AUE N10 C05 DOUB Y N 13 AUE N07 C04 DOUB Y N 14 AUE C05 C04 SING Y N 15 AUE C05 C06 SING Y N 16 AUE N17 C06 SING N N 17 AUE C04 N03 SING Y N 18 AUE C06 N01 DOUB Y N 19 AUE N03 C02 DOUB Y N 20 AUE N01 C02 SING Y N 21 AUE C02 N18 SING N N 22 AUE C12 H1 SING N N 23 AUE C13 H2 SING N N 24 AUE C14 H3 SING N N 25 AUE C16 H4 SING N N 26 AUE N17 H5 SING N N 27 AUE N17 H6 SING N N 28 AUE N18 H7 SING N N 29 AUE N18 H8 SING N N 30 AUE N19 H9 SING N N 31 AUE N19 H10 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 AUE SMILES ACDLabs 12.01 "n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl" AUE InChI InChI 1.03 "InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)" AUE InChIKey InChI 1.03 ZWNKKZSRANLVEW-UHFFFAOYSA-N AUE SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3" AUE SMILES CACTVS 3.385 "Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3" AUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N" AUE SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)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 AUE "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-chlorophenyl)pteridine-2,4,7-triamine" AUE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(3-chlorophenyl)pteridine-2,4,7-triamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUE "Create component" 2016-02-29 EBI AUE "Initial release" 2016-04-13 RCSB #