data_6FB # _chem_comp.id 6FB _chem_comp.name "pyrido[3,4-g]quinazolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N4" _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 196.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FB _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 5J1W _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 6FB C4 C1 C 0 1 Y N N -6.315 29.297 -8.283 0.491 1.505 0.002 C4 6FB 1 6FB C5 C2 C 0 1 Y N N -6.256 30.653 -7.998 -0.762 0.900 0.001 C5 6FB 2 6FB C6 C3 C 0 1 Y N N -6.123 31.248 -6.733 -1.954 1.660 0.001 C6 6FB 3 6FB N1 N1 N 0 1 Y N N -6.125 32.545 -6.502 -3.101 1.020 0.000 N1 6FB 4 6FB C7 C4 C 0 1 Y N N -6.282 33.336 -7.571 -3.175 -0.310 -0.000 C7 6FB 5 6FB C8 C5 C 0 1 Y N N -6.363 31.573 -9.059 -0.884 -0.563 0.001 C8 6FB 6 6FB N2 N2 N 0 1 N N N -6.265 34.653 -7.354 -4.426 -0.897 -0.001 N2 6FB 7 6FB C9 C6 C 0 1 Y N N -6.471 31.098 -10.364 0.257 -1.361 0.000 C9 6FB 8 6FB C10 C7 C 0 1 Y N N -6.499 29.736 -10.640 1.511 -0.758 0.001 C10 6FB 9 6FB N3 N3 N 0 1 Y N N -6.397 32.923 -8.839 -2.118 -1.095 -0.000 N3 6FB 10 6FB C C8 C 0 1 Y N N -6.510 29.235 -11.960 2.705 -1.514 0.000 C 6FB 11 6FB C3 C9 C 0 1 Y N N -6.447 28.820 -9.578 1.633 0.706 -0.004 C3 6FB 12 6FB C2 C10 C 0 1 Y N N -6.475 27.450 -9.916 2.929 1.261 -0.003 C2 6FB 13 6FB N N4 N 0 1 Y N N -6.532 26.986 -11.171 3.974 0.470 0.002 N 6FB 14 6FB C1 C11 C 0 1 Y N N -6.509 27.889 -12.159 3.892 -0.854 0.001 C1 6FB 15 6FB H1 H1 H 0 1 N N N -6.256 28.589 -7.469 0.578 2.581 0.002 H1 6FB 16 6FB H2 H2 H 0 1 N N N -6.010 30.591 -5.883 -1.922 2.739 0.002 H2 6FB 17 6FB H3 H3 H 0 1 N N N -6.346 35.136 -8.226 -5.222 -0.342 -0.001 H3 6FB 18 6FB H4 H4 H 0 1 N N N -7.031 34.903 -6.762 -4.509 -1.863 -0.001 H4 6FB 19 6FB H5 H5 H 0 1 N N N -6.534 31.803 -11.179 0.169 -2.437 -0.001 H5 6FB 20 6FB H6 H6 H 0 1 N N N -6.519 29.912 -12.801 2.674 -2.594 -0.001 H6 6FB 21 6FB H7 H7 H 0 1 N N N -6.449 26.730 -9.111 3.060 2.333 -0.007 H7 6FB 22 6FB H8 H8 H 0 1 N N N -6.488 27.527 -13.176 4.805 -1.430 -0.000 H8 6FB 23 # 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 6FB C1 C DOUB Y N 1 6FB C1 N SING Y N 2 6FB C C10 SING Y N 3 6FB N C2 DOUB Y N 4 6FB C10 C9 DOUB Y N 5 6FB C10 C3 SING Y N 6 6FB C9 C8 SING Y N 7 6FB C2 C3 SING Y N 8 6FB C3 C4 DOUB Y N 9 6FB C8 N3 DOUB Y N 10 6FB C8 C5 SING Y N 11 6FB N3 C7 SING Y N 12 6FB C4 C5 SING Y N 13 6FB C5 C6 DOUB Y N 14 6FB C7 N2 SING N N 15 6FB C7 N1 DOUB Y N 16 6FB C6 N1 SING Y N 17 6FB C4 H1 SING N N 18 6FB C6 H2 SING N N 19 6FB N2 H3 SING N N 20 6FB N2 H4 SING N N 21 6FB C9 H5 SING N N 22 6FB C H6 SING N N 23 6FB C2 H7 SING N N 24 6FB C1 H8 SING N N 25 # 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 6FB SMILES ACDLabs 12.01 "c2c1cnc(N)nc1cc3c2cncc3" 6FB InChI InChI 1.03 "InChI=1S/C11H8N4/c12-11-14-6-9-3-8-5-13-2-1-7(8)4-10(9)15-11/h1-6H,(H2,12,14,15)" 6FB InChIKey InChI 1.03 HTMYPIWEXZOFDM-UHFFFAOYSA-N 6FB SMILES_CANONICAL CACTVS 3.385 Nc1ncc2cc3cnccc3cc2n1 6FB SMILES CACTVS 3.385 Nc1ncc2cc3cnccc3cc2n1 6FB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cncc2c1cc3c(c2)cnc(n3)N" 6FB SMILES "OpenEye OEToolkits" 2.0.4 "c1cncc2c1cc3c(c2)cnc(n3)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 6FB "SYSTEMATIC NAME" ACDLabs 12.01 "pyrido[3,4-g]quinazolin-2-amine" 6FB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "pyrido[3,4-g]quinazolin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FB "Create component" 2016-03-30 EBI 6FB "Initial release" 2016-05-04 RCSB #