data_6FD # _chem_comp.id 6FD _chem_comp.name "pyrido[3,4-g]quinazoline-2,10-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-30 _chem_comp.pdbx_modified_date 2016-04-29 _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 211.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FD _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 5J1V _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 6FD C4 C1 C 0 1 Y N N -5.980 26.339 -8.171 0.473 1.705 0.002 C4 6FD 1 6FD C5 C2 C 0 1 Y N N -5.936 27.700 -7.868 -0.779 1.095 0.002 C5 6FD 2 6FD C6 C3 C 0 1 Y N N -5.817 28.324 -6.612 -1.973 1.851 0.001 C6 6FD 3 6FD N1 N1 N 0 1 Y N N -5.802 29.624 -6.411 -3.119 1.207 0.001 N1 6FD 4 6FD C7 C4 C 0 1 Y N N -5.905 30.390 -7.494 -3.187 -0.123 -0.000 C7 6FD 5 6FD C8 C5 C 0 1 Y N N -6.029 28.620 -8.939 -0.896 -0.367 0.001 C8 6FD 6 6FD N2 N2 N 0 1 N N N -5.835 31.720 -7.305 -4.438 -0.716 -0.002 N2 6FD 7 6FD C9 C6 C 0 1 Y N N -6.147 28.149 -10.282 0.254 -1.164 0.000 C9 6FD 8 6FD C10 C7 C 0 1 Y N N -6.136 26.775 -10.550 1.510 -0.549 0.001 C10 6FD 9 6FD N3 N3 N 0 1 Y N N -6.024 29.955 -8.742 -2.127 -0.904 -0.000 N3 6FD 10 6FD N4 N4 N 0 1 N N N -6.227 29.009 -11.292 0.149 -2.553 0.000 N4 6FD 11 6FD C C8 C 0 1 Y N N -6.149 26.244 -11.859 2.707 -1.296 0.000 C 6FD 12 6FD C3 C9 C 0 1 Y N N -6.070 25.861 -9.476 1.620 0.914 -0.004 C3 6FD 13 6FD C2 C10 C 0 1 Y N N -6.029 24.487 -9.800 2.912 1.480 -0.003 C2 6FD 14 6FD N N5 N 0 1 Y N N -6.059 24.012 -11.043 3.963 0.697 0.001 N 6FD 15 6FD C1 C11 C 0 1 Y N N -6.114 24.898 -12.037 3.891 -0.627 0.001 C1 6FD 16 6FD H1 H1 H 0 1 N N N -5.943 25.627 -7.360 0.554 2.782 0.002 H1 6FD 17 6FD H2 H2 H 0 1 N N N -5.731 27.685 -5.745 -1.945 2.931 0.002 H2 6FD 18 6FD H3 H3 H 0 1 N N N -5.887 32.186 -8.188 -5.236 -0.164 -0.002 H3 6FD 19 6FD H4 H4 H 0 1 N N N -6.596 32.015 -6.727 -4.517 -1.682 -0.002 H4 6FD 20 6FD H5 H5 H 0 1 N N N -6.224 29.943 -10.936 -0.725 -2.973 0.000 H5 6FD 21 6FD H6 H6 H 0 1 N N N -5.444 28.882 -11.901 0.950 -3.100 -0.000 H6 6FD 22 6FD H7 H7 H 0 1 N N N -6.187 26.904 -12.713 2.684 -2.376 0.000 H7 6FD 23 6FD H8 H8 H 0 1 N N N -5.970 23.777 -8.988 3.035 2.553 -0.007 H8 6FD 24 6FD H9 H9 H 0 1 N N N -6.132 24.521 -13.049 4.808 -1.197 0.001 H9 6FD 25 # 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 6FD C1 C DOUB Y N 1 6FD C1 N SING Y N 2 6FD C C10 SING Y N 3 6FD N4 C9 SING N N 4 6FD N C2 DOUB Y N 5 6FD C10 C9 DOUB Y N 6 6FD C10 C3 SING Y N 7 6FD C9 C8 SING Y N 8 6FD C2 C3 SING Y N 9 6FD C3 C4 DOUB Y N 10 6FD C8 N3 SING Y N 11 6FD C8 C5 DOUB Y N 12 6FD N3 C7 DOUB Y N 13 6FD C4 C5 SING Y N 14 6FD C5 C6 SING Y N 15 6FD C7 N2 SING N N 16 6FD C7 N1 SING Y N 17 6FD C6 N1 DOUB Y N 18 6FD C4 H1 SING N N 19 6FD C6 H2 SING N N 20 6FD N2 H3 SING N N 21 6FD N2 H4 SING N N 22 6FD N4 H5 SING N N 23 6FD N4 H6 SING N N 24 6FD C H7 SING N N 25 6FD C2 H8 SING N N 26 6FD C1 H9 SING N N 27 # 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 6FD SMILES ACDLabs 12.01 "c2c1cnc(N)nc1c(c3c2cncc3)N" 6FD InChI InChI 1.03 "InChI=1S/C11H9N5/c12-9-8-1-2-14-4-6(8)3-7-5-15-11(13)16-10(7)9/h1-5H,12H2,(H2,13,15,16)" 6FD InChIKey InChI 1.03 PQAQQDCVZZTPPJ-UHFFFAOYSA-N 6FD SMILES_CANONICAL CACTVS 3.385 "Nc1ncc2cc3cnccc3c(N)c2n1" 6FD SMILES CACTVS 3.385 "Nc1ncc2cc3cnccc3c(N)c2n1" 6FD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cncc2c1c(c3c(c2)cnc(n3)N)N" 6FD SMILES "OpenEye OEToolkits" 2.0.4 "c1cncc2c1c(c3c(c2)cnc(n3)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 6FD "SYSTEMATIC NAME" ACDLabs 12.01 "pyrido[3,4-g]quinazoline-2,10-diamine" 6FD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "pyrido[3,4-g]quinazoline-2,10-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FD "Create component" 2016-03-30 EBI 6FD "Initial release" 2016-05-04 RCSB #