data_NRV # _chem_comp.id NRV _chem_comp.name "N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 F N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-30 _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 333.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRV _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 6P3V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 NRV C01 C1 C 0 1 N N N 21.731 -11.371 36.520 -3.372 3.123 -0.285 C01 NRV 1 NRV N02 N1 N 0 1 Y N N 21.031 -11.876 35.366 -3.053 1.701 -0.144 N02 NRV 2 NRV C03 C2 C 0 1 Y N N 21.488 -12.746 34.414 -3.992 0.685 -0.041 C03 NRV 3 NRV C04 C3 C 0 1 Y N N 22.740 -13.389 34.255 -5.383 0.695 -0.039 C04 NRV 4 NRV C05 C4 C 0 1 Y N N 22.916 -14.225 33.156 -6.082 -0.487 0.080 C05 NRV 5 NRV C06 C5 C 0 1 Y N N 21.892 -14.441 32.198 -5.409 -1.696 0.199 C06 NRV 6 NRV F07 F1 F 0 1 N N N 22.141 -15.276 31.141 -6.107 -2.847 0.315 F07 NRV 7 NRV C08 C6 C 0 1 Y N N 20.650 -13.819 32.328 -4.029 -1.725 0.199 C08 NRV 8 NRV C09 C7 C 0 1 Y N N 20.472 -12.981 33.452 -3.312 -0.536 0.079 C09 NRV 9 NRV C10 C8 C 0 1 Y N N 19.352 -12.184 33.872 -1.874 -0.217 0.043 C10 NRV 10 NRV C11 C9 C 0 1 Y N N 19.755 -11.537 35.047 -1.782 1.183 -0.100 C11 NRV 11 NRV N12 N2 N 0 1 Y N N 18.857 -10.712 35.648 -0.573 1.733 -0.160 N12 NRV 12 NRV C13 C10 C 0 1 Y N N 17.642 -10.556 35.097 0.498 0.955 -0.083 C13 NRV 13 NRV S14 S1 S 0 1 N N N 16.502 -9.443 35.943 2.101 1.681 -0.161 S14 NRV 14 NRV C15 C11 C 0 1 N N N 17.383 -7.847 36.269 3.127 0.197 -0.012 C15 NRV 15 NRV C16 C12 C 0 1 N N N 18.439 -7.971 37.353 4.604 0.592 -0.056 C16 NRV 16 NRV N17 N3 N 0 1 N N N 18.178 -7.225 38.617 5.437 -0.613 0.064 N17 NRV 17 NRV C18 C13 C 0 1 N N N 19.510 -6.983 39.259 5.273 -1.485 -1.106 C18 NRV 18 NRV C19 C14 C 0 1 N N N 20.142 -8.308 39.702 5.818 -2.878 -0.784 C19 NRV 19 NRV C20 C15 C 0 1 N N N 17.441 -5.932 38.441 6.848 -0.259 0.264 C20 NRV 20 NRV C21 C16 C 0 1 N N N 16.517 -5.611 39.574 7.057 0.211 1.705 C21 NRV 21 NRV N22 N4 N 0 1 Y N N 17.266 -11.152 33.994 0.386 -0.363 0.052 N22 NRV 22 NRV N23 N5 N 0 1 Y N N 18.122 -11.987 33.361 -0.766 -0.939 0.111 N23 NRV 23 NRV H1 H1 H 0 1 N N N 21.073 -10.689 37.079 -3.449 3.578 0.702 H1 NRV 24 NRV H2 H2 H 0 1 N N N 22.024 -12.211 37.167 -2.583 3.618 -0.852 H2 NRV 25 NRV H3 H3 H 0 1 N N N 22.630 -10.828 36.194 -4.320 3.233 -0.811 H3 NRV 26 NRV H4 H4 H 0 1 N N N 23.537 -13.235 34.967 -5.916 1.630 -0.131 H4 NRV 27 NRV H5 H5 H 0 1 N N N 23.864 -14.726 33.028 -7.162 -0.473 0.082 H5 NRV 28 NRV H6 H6 H 0 1 N N N 19.863 -13.971 31.605 -3.507 -2.665 0.291 H6 NRV 29 NRV H7 H7 H 0 1 N N N 17.870 -7.518 35.339 2.911 -0.300 0.934 H7 NRV 30 NRV H8 H8 H 0 1 N N N 16.644 -7.095 36.582 2.907 -0.480 -0.837 H8 NRV 31 NRV H9 H9 H 0 1 N N N 18.535 -9.037 37.607 4.820 1.089 -1.002 H9 NRV 32 NRV H10 H10 H 0 1 N N N 19.390 -7.605 36.938 4.824 1.270 0.769 H10 NRV 33 NRV H12 H12 H 0 1 N N N 20.176 -6.488 38.536 4.215 -1.559 -1.359 H12 NRV 34 NRV H13 H13 H 0 1 N N N 19.376 -6.335 40.137 5.821 -1.067 -1.950 H13 NRV 35 NRV H14 H14 H 0 1 N N N 21.118 -8.111 40.170 6.872 -2.802 -0.516 H14 NRV 36 NRV H15 H15 H 0 1 N N N 19.481 -8.805 40.427 5.261 -3.302 0.051 H15 NRV 37 NRV H16 H16 H 0 1 N N N 20.281 -8.959 38.826 5.710 -3.521 -1.657 H16 NRV 38 NRV H17 H17 H 0 1 N N N 18.178 -5.120 38.353 7.472 -1.132 0.073 H17 NRV 39 NRV H18 H18 H 0 1 N N N 16.849 -5.992 37.516 7.123 0.541 -0.423 H18 NRV 40 NRV H19 H19 H 0 1 N N N 16.013 -4.653 39.377 6.510 1.139 1.868 H19 NRV 41 NRV H20 H20 H 0 1 N N N 15.765 -6.408 39.671 6.692 -0.552 2.393 H20 NRV 42 NRV H21 H21 H 0 1 N N N 17.094 -5.536 40.508 8.120 0.380 1.882 H21 NRV 43 # # 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 NRV F07 C06 SING N N 1 NRV C06 C08 DOUB Y N 2 NRV C06 C05 SING Y N 3 NRV C08 C09 SING Y N 4 NRV C05 C04 DOUB Y N 5 NRV N23 C10 DOUB Y N 6 NRV N23 N22 SING Y N 7 NRV C09 C10 SING Y N 8 NRV C09 C03 DOUB Y N 9 NRV C10 C11 SING Y N 10 NRV N22 C13 DOUB Y N 11 NRV C04 C03 SING Y N 12 NRV C03 N02 SING Y N 13 NRV C11 N02 SING Y N 14 NRV C11 N12 DOUB Y N 15 NRV C13 N12 SING Y N 16 NRV C13 S14 SING N N 17 NRV N02 C01 SING N N 18 NRV S14 C15 SING N N 19 NRV C15 C16 SING N N 20 NRV C16 N17 SING N N 21 NRV C20 N17 SING N N 22 NRV C20 C21 SING N N 23 NRV N17 C18 SING N N 24 NRV C18 C19 SING N N 25 NRV C01 H1 SING N N 26 NRV C01 H2 SING N N 27 NRV C01 H3 SING N N 28 NRV C04 H4 SING N N 29 NRV C05 H5 SING N N 30 NRV C08 H6 SING N N 31 NRV C15 H7 SING N N 32 NRV C15 H8 SING N N 33 NRV C16 H9 SING N N 34 NRV C16 H10 SING N N 35 NRV C18 H12 SING N N 36 NRV C18 H13 SING N N 37 NRV C19 H14 SING N N 38 NRV C19 H15 SING N N 39 NRV C19 H16 SING N N 40 NRV C20 H17 SING N N 41 NRV C20 H18 SING N N 42 NRV C21 H19 SING N N 43 NRV C21 H20 SING N N 44 NRV C21 H21 SING N N 45 # # 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 NRV SMILES ACDLabs 12.01 "Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F" NRV InChI InChI 1.03 "InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3" NRV InChIKey InChI 1.03 CBDNCFPVVCMFOD-UHFFFAOYSA-N NRV SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1" NRV SMILES CACTVS 3.385 "CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1" NRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1" NRV SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1" # # 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 NRV "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine" NRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-diethyl-2-[(8-fluoranyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRV "Create component" 2019-05-28 RCSB NRV "Initial release" 2019-09-04 RCSB ##