data_NF1 # _chem_comp.id NF1 _chem_comp.name "2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-04 _chem_comp.pdbx_modified_date 2014-10-31 _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 352.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NF1 _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 3WMB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NF1 OAN OAN O 0 1 N N N 32.142 1.644 14.168 1.268 -2.165 0.689 OAN NF1 1 NF1 CAM CAM C 0 1 N N N 33.368 2.280 14.138 1.916 -1.149 0.525 CAM NF1 2 NF1 CAE CAE C 0 1 Y N N 33.555 3.548 14.918 3.335 -1.239 0.151 CAE NF1 3 NF1 CAD CAD C 0 1 Y N N 34.835 4.176 14.867 4.065 -0.043 -0.034 CAD NF1 4 NF1 CAF CAF C 0 1 Y N N 32.491 4.142 15.720 3.979 -2.455 -0.026 CAF NF1 5 NF1 CAA CAA C 0 1 Y N N 32.731 5.344 16.442 5.323 -2.488 -0.379 CAA NF1 6 NF1 CAB CAB C 0 1 Y N N 34.002 5.968 16.387 6.043 -1.343 -0.562 CAB NF1 7 NF1 CAC CAC C 0 1 Y N N 35.071 5.369 15.583 5.428 -0.090 -0.393 CAC NF1 8 NF1 CAG CAG C 0 1 Y N N 36.391 6.013 15.520 6.127 1.117 -0.568 CAG NF1 9 NF1 CAH CAH C 0 1 Y N N 37.427 5.422 14.738 5.486 2.310 -0.392 CAH NF1 10 NF1 CAI CAI C 0 1 Y N N 37.194 4.215 14.014 4.143 2.369 -0.038 CAI NF1 11 NF1 CAJ CAJ C 0 1 Y N N 35.883 3.575 14.073 3.418 1.201 0.144 CAJ NF1 12 NF1 CAK CAK C 0 1 N N N 35.635 2.317 13.319 1.996 1.210 0.519 CAK NF1 13 NF1 OAO OAO O 0 1 N N N 36.655 1.723 12.540 1.418 2.269 0.673 OAO NF1 14 NF1 NAL NAL N 0 1 N N N 34.384 1.731 13.397 1.328 0.052 0.682 NAL NF1 15 NF1 CAP CAP C 0 1 N N N 34.113 0.478 12.642 -0.088 0.101 1.055 CAP NF1 16 NF1 CAQ CAQ C 0 1 N N N 34.948 -0.755 12.873 -0.948 0.133 -0.210 CAQ NF1 17 NF1 NAR NAR N 0 1 N N N 35.572 -1.348 11.659 -2.368 0.183 0.164 NAR NF1 18 NF1 CAS CAS C 0 1 N N N 35.585 -2.775 11.734 -3.225 0.215 -1.028 CAS NF1 19 NF1 CAT CAT C 0 1 Y N N 36.863 -3.413 11.327 -4.671 0.265 -0.605 CAT NF1 20 NF1 SAX SAX S 0 1 Y N N 37.205 -4.264 9.878 -5.676 -1.092 -0.321 SAX NF1 21 NF1 NAU NAU N 0 1 Y N N 38.031 -3.423 12.037 -5.358 1.340 -0.392 NAU NF1 22 NF1 NAV NAV N 0 1 Y N N 39.086 -4.057 11.460 -6.562 1.179 -0.042 NAV NF1 23 NF1 CAW CAW C 0 1 Y N N 38.876 -4.614 10.252 -6.973 -0.043 0.065 CAW NF1 24 NF1 CAY CAY C 0 1 N N N 39.879 -5.371 9.416 -8.361 -0.472 0.468 CAY NF1 25 NF1 H1 H1 H 0 1 N N N 31.521 3.669 15.766 3.435 -3.378 0.112 H1 NF1 26 NF1 H2 H2 H 0 1 N N N 31.942 5.783 17.034 5.809 -3.443 -0.512 H2 NF1 27 NF1 H3 H3 H 0 1 N N N 34.182 6.881 16.935 7.086 -1.399 -0.836 H3 NF1 28 NF1 H4 H4 H 0 1 N N N 36.575 6.928 16.063 7.171 1.101 -0.843 H4 NF1 29 NF1 H5 H5 H 0 1 N N N 38.398 5.893 14.693 6.036 3.229 -0.530 H5 NF1 30 NF1 H6 H6 H 0 1 N N N 37.985 3.776 13.424 3.663 3.328 0.095 H6 NF1 31 NF1 H7 H7 H 0 1 N N N 34.209 0.727 11.575 -0.340 -0.781 1.643 H7 NF1 32 NF1 H8 H8 H 0 1 N N N 33.072 0.198 12.861 -0.277 0.998 1.646 H8 NF1 33 NF1 H9 H9 H 0 1 N N N 34.302 -1.520 13.329 -0.696 1.016 -0.798 H9 NF1 34 NF1 H10 H10 H 0 1 N N N 35.754 -0.491 13.573 -0.758 -0.763 -0.800 H10 NF1 35 NF1 H11 H11 H 0 1 N N N 36.512 -1.016 11.579 -2.556 0.970 0.766 H11 NF1 36 NF1 H13 H13 H 0 1 N N N 34.788 -3.158 11.079 -2.989 1.098 -1.622 H13 NF1 37 NF1 H14 H14 H 0 1 N N N 35.375 -3.064 12.774 -3.052 -0.681 -1.624 H14 NF1 38 NF1 H15 H15 H 0 1 N N N 39.404 -5.699 8.480 -8.407 -0.582 1.551 H15 NF1 39 NF1 H16 H16 H 0 1 N N N 40.732 -4.716 9.184 -9.081 0.281 0.148 H16 NF1 40 NF1 H17 H17 H 0 1 N N N 40.233 -6.250 9.975 -8.598 -1.425 -0.005 H17 NF1 41 # 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 NF1 CAY CAW SING N N 1 NF1 SAX CAW SING Y N 2 NF1 SAX CAT SING Y N 3 NF1 CAW NAV DOUB Y N 4 NF1 CAT CAS SING N N 5 NF1 CAT NAU DOUB Y N 6 NF1 NAV NAU SING Y N 7 NF1 NAR CAS SING N N 8 NF1 NAR CAQ SING N N 9 NF1 OAO CAK DOUB N N 10 NF1 CAP CAQ SING N N 11 NF1 CAP NAL SING N N 12 NF1 CAK NAL SING N N 13 NF1 CAK CAJ SING N N 14 NF1 NAL CAM SING N N 15 NF1 CAI CAJ DOUB Y N 16 NF1 CAI CAH SING Y N 17 NF1 CAJ CAD SING Y N 18 NF1 CAM OAN DOUB N N 19 NF1 CAM CAE SING N N 20 NF1 CAH CAG DOUB Y N 21 NF1 CAD CAE DOUB Y N 22 NF1 CAD CAC SING Y N 23 NF1 CAE CAF SING Y N 24 NF1 CAG CAC SING Y N 25 NF1 CAC CAB DOUB Y N 26 NF1 CAF CAA DOUB Y N 27 NF1 CAB CAA SING Y N 28 NF1 CAF H1 SING N N 29 NF1 CAA H2 SING N N 30 NF1 CAB H3 SING N N 31 NF1 CAG H4 SING N N 32 NF1 CAH H5 SING N N 33 NF1 CAI H6 SING N N 34 NF1 CAP H7 SING N N 35 NF1 CAP H8 SING N N 36 NF1 CAQ H9 SING N N 37 NF1 CAQ H10 SING N N 38 NF1 NAR H11 SING N N 39 NF1 CAS H13 SING N N 40 NF1 CAS H14 SING N N 41 NF1 CAY H15 SING N N 42 NF1 CAY H16 SING N N 43 NF1 CAY H17 SING N N 44 # 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 NF1 SMILES ACDLabs 12.01 "O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C" NF1 InChI InChI 1.03 "InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3" NF1 InChIKey InChI 1.03 YHPDOCZSFWEMOD-UHFFFAOYSA-N NF1 SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1" NF1 SMILES CACTVS 3.385 "Cc1sc(CNCCN2C(=O)c3cccc4cccc(C2=O)c34)nn1" NF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4)C2=O" NF1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4)C2=O" # 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 NF1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione" NF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NF1 "Create component" 2013-12-04 PDBJ NF1 "Initial release" 2014-11-05 RCSB #