data_PRL # _chem_comp.id PRL _chem_comp.name PROFLAVIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces PF _chem_comp.formula_weight 209.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BCU _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 PRL C1 C1 C 0 1 Y N N 8.982 23.182 49.516 1.616 0.000 2.444 C1 PRL 1 PRL C2 C2 C 0 1 Y N N 9.670 23.649 48.475 0.888 0.000 3.588 C2 PRL 2 PRL C3 C3 C 0 1 Y N N 10.665 22.851 47.794 -0.513 0.001 3.565 C3 PRL 3 PRL C4 C4 C 0 1 Y N N 10.902 21.573 48.264 -1.211 -0.004 2.380 C4 PRL 4 PRL C5 C5 C 0 1 Y N N 9.939 17.864 51.143 -1.211 -0.000 -2.380 C5 PRL 5 PRL C6 C6 C 0 1 Y N N 9.231 17.253 52.163 -0.513 0.000 -3.565 C6 PRL 6 PRL C7 C7 C 0 1 Y N N 8.222 18.030 52.852 0.888 0.000 -3.588 C7 PRL 7 PRL C8 C8 C 0 1 Y N N 7.968 19.299 52.528 1.616 -0.000 -2.444 C8 PRL 8 PRL C9 C9 C 0 1 Y N N 8.475 21.272 51.058 1.678 -0.000 0.000 C9 PRL 9 PRL N10 N10 N 0 1 Y N N 10.385 19.776 49.768 -1.158 -0.000 0.000 N10 PRL 10 PRL C11 C11 C 0 1 Y N N 10.196 21.070 49.336 -0.507 -0.000 1.160 C11 PRL 11 PRL C12 C12 C 0 1 Y N N 8.690 19.965 51.464 0.958 -0.000 -1.196 C12 PRL 12 PRL C13 C13 C 0 1 Y N N 9.190 21.846 50.020 0.958 -0.000 1.196 C13 PRL 13 PRL C14 C14 C 0 1 Y N N 9.691 19.173 50.793 -0.507 -0.000 -1.160 C14 PRL 14 PRL N15 N15 N 0 1 N N N 11.274 23.326 46.684 -1.214 0.002 4.768 N15 PRL 15 PRL N16 N16 N 0 1 N N N 9.453 15.962 52.502 -1.214 0.001 -4.768 N16 PRL 16 PRL H1 H1 H 0 1 N N N 8.254 23.887 49.951 2.695 0.000 2.487 H1 PRL 17 PRL H2 H2 H 0 1 N N N 9.419 24.682 48.181 1.400 0.000 4.539 H2 PRL 18 PRL H4 H4 H 0 1 N N N 11.666 20.944 47.776 -2.291 -0.008 2.385 H4 PRL 19 PRL H5 H5 H 0 1 N N N 10.714 17.298 50.599 -2.291 0.000 -2.385 H5 PRL 20 PRL H7 H7 H 0 1 N N N 7.607 17.629 53.676 1.400 0.000 -4.539 H7 PRL 21 PRL H8 H8 H 0 1 N N N 7.179 19.786 53.125 2.695 0.000 -2.487 H8 PRL 22 PRL H9 H9 H 0 1 N N N 7.710 21.874 51.577 2.758 -0.000 0.000 H9 PRL 23 PRL HNF1 1HNF H 0 0 N N N 11.975 22.763 46.203 -0.732 0.001 5.610 HNF1 PRL 24 PRL HNF2 2HNF H 0 0 N N N 11.685 24.232 46.906 -2.184 0.006 4.764 HNF2 PRL 25 PRL HNG1 1HNG H 0 0 N N N 8.931 15.511 53.253 -0.732 0.001 -5.610 HNG1 PRL 26 PRL HNG2 2HNG H 0 0 N N N 10.447 15.856 52.703 -2.184 0.001 -4.764 HNG2 PRL 27 # 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 PRL C1 C2 DOUB Y N 1 PRL C1 C13 SING Y N 2 PRL C1 H1 SING N N 3 PRL C2 C3 SING Y N 4 PRL C2 H2 SING N N 5 PRL C3 C4 DOUB Y N 6 PRL C3 N15 SING N N 7 PRL C4 C11 SING Y N 8 PRL C4 H4 SING N N 9 PRL C5 C6 DOUB Y N 10 PRL C5 C14 SING Y N 11 PRL C5 H5 SING N N 12 PRL C6 C7 SING Y N 13 PRL C6 N16 SING N N 14 PRL C7 C8 DOUB Y N 15 PRL C7 H7 SING N N 16 PRL C8 C12 SING Y N 17 PRL C8 H8 SING N N 18 PRL C9 C12 DOUB Y N 19 PRL C9 C13 SING Y N 20 PRL C9 H9 SING N N 21 PRL N10 C11 SING Y N 22 PRL N10 C14 DOUB Y N 23 PRL C11 C13 DOUB Y N 24 PRL C12 C14 SING Y N 25 PRL N15 HNF1 SING N N 26 PRL N15 HNF2 SING N N 27 PRL N16 HNG1 SING N N 28 PRL N16 HNG2 SING N N 29 # 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 PRL SMILES ACDLabs 10.04 "n1c3c(cc2c1cc(N)cc2)ccc(c3)N" PRL SMILES_CANONICAL CACTVS 3.341 "Nc1ccc2cc3ccc(N)cc3nc2c1" PRL SMILES CACTVS 3.341 "Nc1ccc2cc3ccc(N)cc3nc2c1" PRL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc3ccc(cc3n2)N)N" PRL SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc3ccc(cc3n2)N)N" PRL InChI InChI 1.03 "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" PRL InChIKey InChI 1.03 WDVSHHCDHLJJJR-UHFFFAOYSA-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 PRL "SYSTEMATIC NAME" ACDLabs 10.04 acridine-3,6-diamine PRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 acridine-3,6-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 PRL "Create component" 1999-07-08 EBI PRL "Modify descriptor" 2011-06-04 RCSB #