data_8NS # _chem_comp.id 8NS _chem_comp.name "7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-06-16 _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 397.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NS _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 5UVV _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 8NS N1 N1 N 0 1 Y N N 13.717 4.406 -8.721 -4.476 -0.819 1.149 N1 8NS 1 8NS C4 C1 C 0 1 Y N N 15.370 8.962 -4.456 1.251 2.123 0.570 C4 8NS 2 8NS C5 C2 C 0 1 Y N N 14.944 7.775 -5.048 0.042 1.385 0.540 C5 8NS 3 8NS C6 C3 C 0 1 N N N 16.780 6.106 -5.046 -1.778 2.697 -0.166 C6 8NS 4 8NS C7 C4 C 0 1 N N N 18.166 6.619 -4.781 -0.998 3.845 -0.812 C7 8NS 5 8NS C8 C5 C 0 1 N N N 19.290 6.072 -5.571 -1.677 4.607 -1.951 C8 8NS 6 8NS C10 C6 C 0 1 N N N 15.790 7.086 -7.241 -1.902 1.670 2.005 C10 8NS 7 8NS C13 C7 C 0 1 Y N N 13.019 4.629 -7.556 -3.459 -1.326 0.399 C13 8NS 8 8NS C15 C8 C 0 1 N N N 10.575 3.536 -4.952 -1.969 -3.862 -1.854 C15 8NS 9 8NS C17 C9 C 0 1 N N N 13.097 6.171 -5.662 -1.054 -0.798 0.002 C17 8NS 10 8NS C20 C10 C 0 1 Y N N 13.639 5.711 -6.918 -2.346 -0.490 0.618 C20 8NS 11 8NS C3 C11 C 0 1 Y N N 14.458 9.807 -3.845 2.464 1.530 0.331 C3 8NS 12 8NS C19 C12 C 0 1 Y N N 12.680 8.271 -4.384 1.375 -0.555 -0.018 C19 8NS 13 8NS C12 C13 C 0 1 Y N N 14.763 5.271 -8.809 -4.016 0.268 1.839 C12 8NS 14 8NS C18 C14 C 0 1 Y N N 13.588 7.409 -5.005 0.134 0.062 0.199 C18 8NS 15 8NS C11 C15 C 0 1 Y N N 14.764 6.085 -7.700 -2.719 0.500 1.507 C11 8NS 16 8NS C2 C16 C 0 1 Y N N 13.114 9.465 -3.829 2.540 0.177 0.049 C2 8NS 17 8NS C16 C17 C 0 1 N N N 12.111 5.437 -5.089 -1.010 -1.913 -0.779 C16 8NS 18 8NS C14 C18 C 0 1 N N N 11.909 3.910 -6.968 -3.330 -2.440 -0.456 C14 8NS 19 8NS C9 C19 C 0 1 N N N 19.167 5.733 -4.133 -0.521 3.652 -2.252 C9 8NS 20 8NS C C20 C 0 1 N N N 11.083 11.131 -0.664 5.983 -1.840 1.327 C 8NS 21 8NS C1 C21 C 0 1 N N N 11.563 10.012 -1.556 4.624 -1.145 1.428 C1 8NS 22 8NS N N2 N 0 1 N N N 15.890 7.002 -5.783 -1.015 2.167 0.972 N 8NS 23 8NS N2 N3 N 0 1 N N N 11.589 4.312 -5.662 -2.112 -2.687 -0.991 N2 8NS 24 8NS O2 O1 O 0 1 N N N 11.265 3.010 -7.502 -4.286 -3.157 -0.704 O2 8NS 25 8NS O O2 O 0 1 N N N 12.570 11.891 -3.056 3.801 -1.713 -1.046 O 8NS 26 8NS O1 O3 O 0 1 N N N 10.740 10.517 -3.976 4.937 0.455 -0.683 O1 8NS 27 8NS S S1 S 0 1 N N N 11.935 10.607 -3.184 4.101 -0.596 -0.220 S 8NS 28 8NS H H1 H 0 1 N N N 13.489 3.711 -9.402 -5.380 -1.169 1.184 H 8NS 29 8NS H7 H2 H 0 1 N N N 16.417 9.225 -4.474 1.217 3.180 0.787 H7 8NS 30 8NS H8 H3 H 0 1 N N N 16.872 5.174 -5.624 -2.743 3.064 0.182 H8 8NS 31 8NS H9 H4 H 0 1 N N N 16.310 5.891 -4.075 -1.933 1.906 -0.900 H9 8NS 32 8NS H10 H5 H 0 1 N N N 18.234 7.686 -4.524 -0.355 4.413 -0.139 H10 8NS 33 8NS H12 H6 H 0 1 N N N 19.102 5.303 -6.335 -2.680 4.291 -2.241 H12 8NS 34 8NS H11 H7 H 0 1 N N N 20.097 6.737 -5.912 -1.481 5.677 -2.029 H11 8NS 35 8NS H16 H8 H 0 1 N N N 16.765 6.855 -7.695 -2.575 2.470 2.313 H16 8NS 36 8NS H15 H9 H 0 1 N N N 15.479 8.099 -7.535 -1.309 1.352 2.862 H15 8NS 37 8NS H20 H10 H 0 1 N N N 10.277 2.673 -5.565 -1.690 -4.725 -1.249 H20 8NS 38 8NS H19 H11 H 0 1 N N N 10.988 3.181 -3.996 -2.916 -4.062 -2.356 H19 8NS 39 8NS H18 H12 H 0 1 N N N 9.697 4.170 -4.760 -1.196 -3.674 -2.598 H18 8NS 40 8NS H6 H13 H 0 1 N N N 14.791 10.725 -3.384 3.366 2.122 0.363 H6 8NS 41 8NS H22 H14 H 0 1 N N N 11.634 8.005 -4.336 1.418 -1.611 -0.239 H22 8NS 42 8NS H17 H15 H 0 1 N N N 15.477 5.312 -9.618 -4.594 0.853 2.539 H17 8NS 43 8NS H21 H16 H 0 1 N N N 11.720 5.757 -4.134 -0.075 -2.191 -1.244 H21 8NS 44 8NS H13 H17 H 0 1 N N N 19.881 6.148 -3.406 0.437 4.094 -2.528 H13 8NS 45 8NS H14 H18 H 0 1 N N N 18.886 4.714 -3.830 -0.762 2.708 -2.740 H14 8NS 46 8NS H1 H19 H 0 1 N N N 10.860 10.733 0.337 5.901 -2.703 0.665 H1 8NS 47 8NS H2 H20 H 0 1 N N N 11.866 11.900 -0.587 6.719 -1.143 0.925 H2 8NS 48 8NS H3 H21 H 0 1 N N N 10.173 11.576 -1.092 6.297 -2.171 2.317 H3 8NS 49 8NS H4 H22 H 0 1 N N N 12.470 9.569 -1.120 3.888 -1.842 1.829 H4 8NS 50 8NS H5 H23 H 0 1 N N N 10.777 9.245 -1.625 4.706 -0.283 2.090 H5 8NS 51 # 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 8NS N1 C13 SING Y N 1 8NS N1 C12 SING Y N 2 8NS C4 C5 DOUB Y N 3 8NS C4 C3 SING Y N 4 8NS C5 C18 SING Y N 5 8NS C5 N SING N N 6 8NS C6 C7 SING N N 7 8NS C6 N SING N N 8 8NS C7 C8 SING N N 9 8NS C7 C9 SING N N 10 8NS C8 C9 SING N N 11 8NS C10 C11 SING N N 12 8NS C10 N SING N N 13 8NS C13 C20 DOUB Y N 14 8NS C13 C14 SING N N 15 8NS C15 N2 SING N N 16 8NS C17 C20 SING N N 17 8NS C17 C18 SING N N 18 8NS C17 C16 DOUB N N 19 8NS C20 C11 SING Y N 20 8NS C3 C2 DOUB Y N 21 8NS C19 C18 DOUB Y N 22 8NS C19 C2 SING Y N 23 8NS C12 C11 DOUB Y N 24 8NS C2 S SING N N 25 8NS C16 N2 SING N N 26 8NS C14 N2 SING N N 27 8NS C14 O2 DOUB N N 28 8NS C C1 SING N N 29 8NS C1 S SING N N 30 8NS O S DOUB N N 31 8NS O1 S DOUB N N 32 8NS N1 H SING N N 33 8NS C4 H7 SING N N 34 8NS C6 H8 SING N N 35 8NS C6 H9 SING N N 36 8NS C7 H10 SING N N 37 8NS C8 H12 SING N N 38 8NS C8 H11 SING N N 39 8NS C10 H16 SING N N 40 8NS C10 H15 SING N N 41 8NS C15 H20 SING N N 42 8NS C15 H19 SING N N 43 8NS C15 H18 SING N N 44 8NS C3 H6 SING N N 45 8NS C19 H22 SING N N 46 8NS C12 H17 SING N N 47 8NS C16 H21 SING N N 48 8NS C9 H13 SING N N 49 8NS C9 H14 SING N N 50 8NS C H1 SING N N 51 8NS C H2 SING N N 52 8NS C H3 SING N N 53 8NS C1 H4 SING N N 54 8NS C1 H5 SING N N 55 # 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 8NS SMILES ACDLabs 12.01 "n4c5c3C(c1c(ccc(c1)S(CC)(=O)=O)N(CC2CC2)Cc3c4)=CN(C)C5=O" 8NS InChI InChI 1.03 "InChI=1S/C21H23N3O3S/c1-3-28(26,27)15-6-7-18-16(8-15)17-12-23(2)21(25)20-19(17)14(9-22-20)11-24(18)10-13-4-5-13/h6-9,12-13,22H,3-5,10-11H2,1-2H3" 8NS InChIKey InChI 1.03 RZNRQDHAAUZMFW-UHFFFAOYSA-N 8NS SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45" 8NS SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45" 8NS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C" 8NS SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C" # 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 8NS "SYSTEMATIC NAME" ACDLabs 12.01 "7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NS "Create component" 2017-02-22 RCSB 8NS "Initial release" 2017-06-21 RCSB #