data_NF6 # _chem_comp.id NF6 _chem_comp.name "6-(dimethylamino)-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 "C20 H21 N5 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 395.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NF6 _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 3WMC _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 NF6 OAH OAH O 0 1 N N N -34.575 -2.341 189.393 0.264 -2.416 0.614 OAH NF6 1 NF6 CAC CAC C 0 1 N N N -33.902 -1.122 189.429 0.969 -1.427 0.551 CAC NF6 2 NF6 CAD CAD C 0 1 Y N N -32.753 -0.953 190.339 2.392 -1.564 0.208 CAD NF6 3 NF6 CAE CAE C 0 1 Y N N -32.069 0.297 190.373 3.190 -0.399 0.142 CAE NF6 4 NF6 CAF CAF C 0 1 Y N N -32.514 1.368 189.517 2.602 0.860 0.406 CAF NF6 5 NF6 CAM CAM C 0 1 Y N N -31.820 2.647 189.552 3.389 2.007 0.340 CAM NF6 6 NF6 CAL CAL C 0 1 Y N N -30.717 2.828 190.422 4.731 1.916 0.019 CAL NF6 7 NF6 CAK CAK C 0 1 Y N N -30.279 1.754 191.272 5.329 0.692 -0.244 CAK NF6 8 NF6 NAZ NAZ N 0 1 N N N -29.148 1.910 192.182 6.673 0.629 -0.561 NAZ NF6 9 NF6 CBA CBA C 0 1 N N N -29.386 2.323 193.554 6.963 1.405 -1.775 CBA NF6 10 NF6 CBB CBB C 0 1 N N N -27.789 1.642 191.723 7.501 1.083 0.564 CBB NF6 11 NF6 CAJ CAJ C 0 1 Y N N -30.975 0.480 191.237 4.557 -0.493 -0.184 CAJ NF6 12 NF6 CAP CAP C 0 1 Y N N -30.531 -0.589 192.091 5.112 -1.755 -0.438 CAP NF6 13 NF6 CAO CAO C 0 1 Y N N -31.215 -1.838 192.054 4.321 -2.881 -0.369 CAO NF6 14 NF6 CAN CAN C 0 1 Y N N -32.317 -2.023 191.185 2.973 -2.798 -0.051 CAN NF6 15 NF6 CAG CAG C 0 1 N N N -33.662 1.149 188.633 1.176 0.916 0.741 CAG NF6 16 NF6 OAI OAI O 0 1 N N N -34.116 2.184 187.787 0.651 1.989 0.971 OAI NF6 17 NF6 NAB NAB N 0 1 N N N -34.309 -0.090 188.628 0.442 -0.211 0.791 NAB NF6 18 NF6 CAA CAA C 0 1 N N N -35.429 -0.300 187.751 -0.980 -0.113 1.130 CAA NF6 19 NF6 CAW CAW C 0 1 N N N -36.805 0.256 188.145 -1.798 0.069 -0.150 CAW NF6 20 NF6 NAX NAX N 0 1 N N N -37.971 -0.072 187.205 -3.223 0.167 0.189 NAX NF6 21 NF6 CAY CAY C 0 1 N N N -39.206 0.525 187.688 -4.041 0.343 -1.019 CAY NF6 22 NF6 CAQ CAQ C 0 1 Y N N -39.586 1.907 187.171 -5.494 0.439 -0.632 CAQ NF6 23 NF6 SAU SAU S 0 1 Y N N -39.809 2.436 185.553 -6.579 -0.877 -0.486 SAU NF6 24 NF6 NAR NAR N 0 1 Y N N -39.823 2.988 187.921 -6.129 1.531 -0.348 NAR NF6 25 NF6 NAS NAS N 0 1 Y N N -40.145 4.126 187.275 -7.350 1.410 -0.045 NAS NF6 26 NF6 CAT CAT C 0 1 Y N N -40.197 4.064 185.947 -7.830 0.208 -0.049 CAT NF6 27 NF6 CAV CAV C 0 1 N N N -40.537 5.207 185.015 -9.250 -0.174 0.280 CAV NF6 28 NF6 H1 H1 H 0 1 N N N -32.146 3.457 188.916 2.949 2.972 0.539 H1 NF6 29 NF6 H2 H2 H 0 1 N N N -30.202 3.777 190.447 5.326 2.816 -0.027 H2 NF6 30 NF6 H3 H3 H 0 1 N N N -28.427 2.388 194.089 6.690 2.447 -1.614 H3 NF6 31 NF6 H4 H4 H 0 1 N N N -29.877 3.307 193.561 8.027 1.339 -2.002 H4 NF6 32 NF6 H5 H5 H 0 1 N N N -30.034 1.587 194.051 6.388 1.003 -2.609 H5 NF6 33 NF6 H6 H6 H 0 1 N N N -27.082 1.815 192.548 7.317 0.447 1.430 H6 NF6 34 NF6 H7 H7 H 0 1 N N N -27.714 0.597 191.389 8.554 1.024 0.287 H7 NF6 35 NF6 H8 H8 H 0 1 N N N -27.546 2.313 190.886 7.247 2.114 0.810 H8 NF6 36 NF6 H9 H9 H 0 1 N N N -29.689 -0.446 192.752 6.159 -1.844 -0.690 H9 NF6 37 NF6 H10 H10 H 0 1 N N N -30.891 -2.647 192.692 4.760 -3.848 -0.568 H10 NF6 38 NF6 H11 H11 H 0 1 N N N -32.830 -2.973 191.160 2.375 -3.696 -0.003 H11 NF6 39 NF6 H12 H12 H 0 1 N N N -35.544 -1.387 187.632 -1.296 -1.025 1.636 H12 NF6 40 NF6 H13 H13 H 0 1 N N N -36.719 1.351 188.201 -1.481 0.980 -0.657 H13 NF6 41 NF6 H14 H14 H 0 1 N N N -38.084 -1.064 187.156 -3.388 0.913 0.849 H14 NF6 42 NF6 H15 H15 H 0 1 N N N -39.128 0.596 188.783 -3.740 1.256 -1.531 H15 NF6 43 NF6 H16 H16 H 0 1 N N N -40.025 -0.159 187.423 -3.898 -0.510 -1.682 H16 NF6 44 NF6 H17 H17 H 0 1 N N N -40.506 4.853 183.974 -9.335 -0.369 1.349 H17 NF6 45 NF6 H18 H18 H 0 1 N N N -41.546 5.580 185.246 -9.918 0.641 0.005 H18 NF6 46 NF6 H19 H19 H 0 1 N N N -39.806 6.018 185.148 -9.523 -1.071 -0.276 H19 NF6 47 NF6 H20 H20 H 0 1 N N N -35.167 0.149 186.782 -1.139 0.741 1.787 H20 NF6 48 NF6 H21 H21 H 0 1 N N N -37.055 -0.144 189.139 -1.639 -0.786 -0.808 H21 NF6 49 # 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 NF6 CAV CAT SING N N 1 NF6 SAU CAT SING Y N 2 NF6 SAU CAQ SING Y N 3 NF6 CAT NAS DOUB Y N 4 NF6 CAQ CAY SING N N 5 NF6 CAQ NAR DOUB Y N 6 NF6 NAX CAY SING N N 7 NF6 NAX CAW SING N N 8 NF6 NAS NAR SING Y N 9 NF6 CAA CAW SING N N 10 NF6 CAA NAB SING N N 11 NF6 OAI CAG DOUB N N 12 NF6 NAB CAG SING N N 13 NF6 NAB CAC SING N N 14 NF6 CAG CAF SING N N 15 NF6 OAH CAC DOUB N N 16 NF6 CAC CAD SING N N 17 NF6 CAF CAM DOUB Y N 18 NF6 CAF CAE SING Y N 19 NF6 CAM CAL SING Y N 20 NF6 CAD CAE DOUB Y N 21 NF6 CAD CAN SING Y N 22 NF6 CAE CAJ SING Y N 23 NF6 CAL CAK DOUB Y N 24 NF6 CAN CAO DOUB Y N 25 NF6 CAJ CAK SING Y N 26 NF6 CAJ CAP DOUB Y N 27 NF6 CAK NAZ SING N N 28 NF6 CBB NAZ SING N N 29 NF6 CAO CAP SING Y N 30 NF6 NAZ CBA SING N N 31 NF6 CAM H1 SING N N 32 NF6 CAL H2 SING N N 33 NF6 CBA H3 SING N N 34 NF6 CBA H4 SING N N 35 NF6 CBA H5 SING N N 36 NF6 CBB H6 SING N N 37 NF6 CBB H7 SING N N 38 NF6 CBB H8 SING N N 39 NF6 CAP H9 SING N N 40 NF6 CAO H10 SING N N 41 NF6 CAN H11 SING N N 42 NF6 CAA H12 SING N N 43 NF6 CAW H13 SING N N 44 NF6 NAX H14 SING N N 45 NF6 CAY H15 SING N N 46 NF6 CAY H16 SING N N 47 NF6 CAV H17 SING N N 48 NF6 CAV H18 SING N N 49 NF6 CAV H19 SING N N 50 NF6 CAA H20 SING N N 51 NF6 CAW H21 SING N N 52 # 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 NF6 SMILES ACDLabs 12.01 "O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C" NF6 InChI InChI 1.03 "InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3" NF6 InChIKey InChI 1.03 MZVBLDCRQKXSHR-UHFFFAOYSA-N NF6 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24" NF6 SMILES CACTVS 3.385 "CN(C)c1ccc2C(=O)N(CCNCc3sc(C)nn3)C(=O)c4cccc1c24" NF6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O" NF6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)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 NF6 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione" NF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(dimethylamino)-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 NF6 "Create component" 2013-12-04 PDBJ NF6 "Initial release" 2014-11-05 RCSB #